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 2cnu_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 STKAEXXXHD 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 0.000 174.619 174.600 0.031 0.000 1.055 2 S CA 0.000 58.217 58.200 0.029 0.000 1.107 2 S CB 0.000 63.213 63.200 0.021 0.000 0.593 3 I N 2.738 123.328 120.570 0.033 0.000 2.330 3 I HA 0.367 4.542 4.170 0.008 0.000 0.286 3 I C 0.969 177.108 176.117 0.035 0.000 1.025 3 I CA -0.309 61.015 61.300 0.041 0.000 1.197 3 I CB 0.306 38.339 38.000 0.055 0.000 1.358 3 I HN 0.941 nan 8.210 nan 0.000 0.467 4 T N 4.444 119.020 114.554 0.036 0.000 2.953 4 T HA 0.054 4.409 4.350 0.008 0.000 0.247 4 T C 0.842 175.565 174.700 0.039 0.000 1.029 4 T CA 0.677 62.796 62.100 0.032 0.000 1.144 4 T CB 0.497 69.382 68.868 0.029 0.000 0.870 4 T HN 0.412 nan 8.240 nan 0.000 0.446 5 K N 2.685 123.116 120.400 0.051 0.000 2.565 5 K HA 0.310 4.634 4.320 0.008 0.000 0.249 5 K C -0.894 175.761 176.600 0.092 0.000 0.958 5 K CA -0.457 55.868 56.287 0.063 0.000 0.806 5 K CB 1.548 34.079 32.500 0.053 0.000 1.194 5 K HN 0.201 nan 8.250 nan 0.000 0.434 6 T N 0.995 115.627 114.554 0.131 0.000 2.907 6 T HA 0.292 4.646 4.350 0.008 0.000 0.298 6 T C -0.229 174.587 174.700 0.194 0.000 1.017 6 T CA -0.480 61.725 62.100 0.175 0.000 1.118 6 T CB 1.020 70.036 68.868 0.247 0.000 0.948 6 T HN 0.447 nan 8.240 nan 0.000 0.531 7 E N 3.058 123.363 120.200 0.175 0.000 2.402 7 E HA 0.247 4.602 4.350 0.008 0.000 0.244 7 E C 0.023 176.756 176.600 0.220 0.000 0.945 7 E CA -0.334 56.171 56.400 0.176 0.000 0.774 7 E CB 1.371 31.151 29.700 0.134 0.000 1.296 7 E HN 0.671 nan 8.360 nan 0.000 0.414 8 L N 0.969 122.273 121.223 0.134 0.000 2.667 8 L HA 0.107 4.452 4.340 0.008 0.000 0.232 8 L C -0.189 176.634 176.870 -0.078 0.000 1.138 8 L CA -0.111 54.705 54.840 -0.039 0.000 0.921 8 L CB -0.007 41.846 42.059 -0.343 0.000 1.180 8 L HN 0.320 nan 8.230 nan 0.000 0.487 9 D N 1.059 121.504 120.400 0.074 0.000 2.837 9 D HA -0.208 4.436 4.640 0.008 0.000 0.230 9 D C 1.336 177.636 176.300 0.001 0.000 1.152 9 D CA 1.142 55.179 54.000 0.062 0.000 0.736 9 D CB -1.177 39.703 40.800 0.133 0.000 1.084 9 D HN 0.631 nan 8.370 nan 0.000 0.429 10 G N -0.614 108.193 108.800 0.010 0.000 2.184 10 G HA2 -0.410 3.555 3.960 0.008 0.000 0.264 10 G HA3 -0.410 3.555 3.960 0.008 0.000 0.264 10 G C 1.259 176.137 174.900 -0.037 0.000 0.975 10 G CA 0.477 45.583 45.100 0.011 0.000 0.642 10 G HN 0.529 nan 8.290 nan 0.000 0.536 11 I N -0.208 120.285 120.570 -0.128 0.000 2.286 11 I HA 0.041 4.215 4.170 0.008 0.000 0.248 11 I C 1.362 177.415 176.117 -0.107 0.000 1.115 11 I CA 1.198 62.400 61.300 -0.164 0.000 1.392 11 I CB -0.111 37.692 38.000 -0.329 0.000 1.065 11 I HN 0.180 nan 8.210 nan 0.000 0.418 12 L N 0.779 121.947 121.223 -0.092 0.000 2.370 12 L HA 0.446 4.791 4.340 0.008 0.000 0.266 12 L C -2.492 174.471 176.870 0.155 0.000 1.002 12 L CA -2.053 52.795 54.840 0.014 0.000 0.818 12 L CB 1.842 43.898 42.059 -0.004 0.000 1.325 12 L HN -0.241 nan 8.230 nan 0.000 0.418 13 P HA 0.193 nan 4.420 nan 0.000 0.275 13 P C -0.795 176.613 177.300 0.180 0.000 1.227 13 P CA -0.300 62.884 63.100 0.140 0.000 0.781 13 P CB 0.888 32.632 31.700 0.072 0.000 0.906 14 L N 2.774 124.031 121.223 0.058 0.000 2.380 14 L HA 0.070 4.415 4.340 0.008 0.000 0.273 14 L C 1.757 178.543 176.870 -0.141 0.000 1.138 14 L CA -0.264 54.452 54.840 -0.207 0.000 0.832 14 L CB 0.889 42.819 42.059 -0.214 0.000 1.124 14 L HN 0.202 nan 8.230 nan 0.000 0.454 15 V N 2.576 122.377 119.914 -0.188 0.000 2.492 15 V HA 0.284 4.408 4.120 0.008 0.000 0.241 15 V C 0.599 176.615 176.094 -0.130 0.000 1.041 15 V CA 1.096 63.331 62.300 -0.109 0.000 1.057 15 V CB 0.241 32.025 31.823 -0.064 0.000 0.711 15 V HN 0.846 nan 8.190 nan 0.000 0.468 16 A N -0.092 122.610 122.820 -0.198 0.000 2.605 16 A HA 0.765 5.090 4.320 0.008 0.000 0.294 16 A C -1.069 176.394 177.584 -0.203 0.000 1.062 16 A CA -0.766 51.172 52.037 -0.165 0.000 0.682 16 A CB 1.243 20.156 19.000 -0.144 0.000 1.278 16 A HN 0.266 nan 8.150 nan 0.000 0.410 17 R N 1.142 121.556 120.500 -0.144 0.000 2.388 17 R HA 0.545 4.890 4.340 0.008 0.000 0.314 17 R C 0.517 176.764 176.300 -0.089 0.000 0.959 17 R CA -0.189 55.838 56.100 -0.121 0.000 0.851 17 R CB 2.000 32.249 30.300 -0.086 0.000 1.168 17 R HN 0.918 nan 8.270 nan 0.000 0.472 18 G N 1.234 109.978 108.800 -0.093 0.000 2.574 18 G HA2 0.083 4.048 3.960 0.008 0.000 0.248 18 G HA3 0.083 4.048 3.960 0.008 0.000 0.248 18 G C 0.405 175.279 174.900 -0.043 0.000 1.422 18 G CA -0.523 44.536 45.100 -0.067 0.000 1.051 18 G HN 0.446 nan 8.290 nan 0.000 0.560 19 K N -1.745 118.636 120.400 -0.032 0.000 2.057 19 K HA -0.030 4.295 4.320 0.008 0.000 0.207 19 K C 1.996 178.585 176.600 -0.017 0.000 1.049 19 K CA 1.388 57.665 56.287 -0.017 0.000 0.931 19 K CB -0.101 32.392 32.500 -0.011 0.000 0.714 19 K HN 0.185 nan 8.250 nan 0.000 0.440 20 V N -0.851 119.047 119.914 -0.027 0.000 3.159 20 V HA 0.105 4.230 4.120 0.008 0.000 0.234 20 V C 0.146 176.224 176.094 -0.026 0.000 1.313 20 V CA -0.114 62.171 62.300 -0.024 0.000 1.271 20 V CB 0.398 32.205 31.823 -0.027 0.000 1.053 20 V HN 0.012 nan 8.190 nan 0.000 0.476 21 R N 1.522 121.993 120.500 -0.049 0.000 2.428 21 R HA 0.508 4.853 4.340 0.008 0.000 0.294 21 R C -1.006 175.234 176.300 -0.101 0.000 1.000 21 R CA -0.211 55.850 56.100 -0.066 0.000 0.960 21 R CB 0.500 30.724 30.300 -0.127 0.000 1.076 21 R HN 0.198 nan 8.270 nan 0.000 0.475 22 D N 2.672 123.033 120.400 -0.064 0.000 2.233 22 D HA 0.311 4.955 4.640 0.008 0.000 0.240 22 D C -0.161 176.032 176.300 -0.178 0.000 1.074 22 D CA -0.146 53.774 54.000 -0.133 0.000 0.838 22 D CB 1.447 42.229 40.800 -0.029 0.000 1.124 22 D HN 0.307 nan 8.370 nan 0.000 0.475 23 I N 2.661 123.024 120.570 -0.344 0.000 2.378 23 I HA 0.272 4.446 4.170 0.008 0.000 0.291 23 I C -0.663 175.244 176.117 -0.350 0.000 0.992 23 I CA -0.777 60.361 61.300 -0.270 0.000 1.154 23 I CB 0.857 38.648 38.000 -0.349 0.000 1.315 23 I HN 0.175 nan 8.210 nan 0.000 0.448 24 Y N 3.436 123.752 120.300 0.026 0.000 2.509 24 Y HA 0.358 4.913 4.550 0.009 0.000 0.341 24 Y C 0.214 176.139 175.900 0.042 0.000 1.038 24 Y CA -0.808 57.307 58.100 0.025 0.000 1.089 24 Y CB 1.531 40.002 38.460 0.017 0.000 1.241 24 Y HN 0.467 nan 8.280 nan 0.000 0.468 25 E N 1.044 121.351 120.200 0.179 0.000 2.167 25 E HA 0.302 4.656 4.350 0.008 0.000 0.284 25 E C -0.393 176.267 176.600 0.099 0.000 1.016 25 E CA -0.167 56.301 56.400 0.114 0.000 0.817 25 E CB 1.033 30.778 29.700 0.075 0.000 1.080 25 E HN 0.628 nan 8.360 nan 0.000 0.397 26 V N 3.973 123.929 119.914 0.070 0.000 2.331 26 V HA -0.027 4.097 4.120 0.008 0.000 0.242 26 V C 0.344 176.454 176.094 0.025 0.000 1.034 26 V CA 1.772 64.094 62.300 0.036 0.000 1.027 26 V CB -0.440 31.392 31.823 0.015 0.000 0.667 26 V HN 0.875 nan 8.190 nan 0.000 0.457 27 D N -3.168 117.247 120.400 0.024 0.000 2.768 27 D HA 0.463 5.108 4.640 0.008 0.000 0.327 27 D C 0.624 176.936 176.300 0.021 0.000 1.302 27 D CA 0.058 54.070 54.000 0.020 0.000 0.897 27 D CB 0.924 41.733 40.800 0.015 0.000 1.420 27 D HN 0.012 nan 8.370 nan 0.000 0.494 28 A N -0.668 122.163 122.820 0.018 0.000 2.019 28 A HA 0.213 4.537 4.320 0.008 0.000 0.219 28 A C 1.786 179.380 177.584 0.017 0.000 1.164 28 A CA 1.888 53.936 52.037 0.018 0.000 0.644 28 A CB -1.156 17.853 19.000 0.015 0.000 0.805 28 A HN 0.687 nan 8.150 nan 0.000 0.449 29 G N -1.583 107.226 108.800 0.016 0.000 3.159 29 G HA2 0.390 4.355 3.960 0.008 0.000 0.232 29 G HA3 0.390 4.355 3.960 0.008 0.000 0.232 29 G C 0.398 175.303 174.900 0.007 0.000 1.116 29 G CA 0.878 45.986 45.100 0.014 0.000 0.767 29 G HN 0.781 nan 8.290 nan 0.000 0.547 30 T N -1.558 112.995 114.554 -0.002 0.000 2.916 30 T HA 0.728 5.083 4.350 0.008 0.000 0.305 30 T C -0.911 173.788 174.700 -0.001 0.000 1.119 30 T CA -0.743 61.332 62.100 -0.042 0.000 1.008 30 T CB 2.323 71.131 68.868 -0.101 0.000 1.129 30 T HN -0.052 nan 8.240 nan 0.000 0.480 31 L N 1.513 122.734 121.223 -0.004 0.000 2.301 31 L HA 0.771 5.116 4.340 0.008 0.000 0.264 31 L C -1.191 175.733 176.870 0.089 0.000 1.016 31 L CA -1.432 53.471 54.840 0.105 0.000 0.821 31 L CB 2.075 44.287 42.059 0.254 0.000 1.346 31 L HN 0.582 nan 8.230 nan 0.000 0.429 32 L N 1.314 122.662 121.223 0.209 0.000 2.319 32 L HA 0.480 4.824 4.340 0.008 0.000 0.281 32 L C -1.336 175.771 176.870 0.396 0.000 1.005 32 L CA 0.246 55.206 54.840 0.201 0.000 0.828 32 L CB 0.909 43.054 42.059 0.144 0.000 1.227 32 L HN 0.257 nan 8.230 nan 0.000 0.415 33 F N 5.398 125.369 119.950 0.034 0.000 2.350 33 F HA 0.427 4.958 4.527 0.007 0.000 0.365 33 F C -0.016 175.831 175.800 0.078 0.000 1.122 33 F CA -1.057 56.982 58.000 0.066 0.000 1.139 33 F CB 1.353 40.398 39.000 0.075 0.000 1.220 33 F HN 0.126 nan 8.300 nan 0.000 0.499 34 V N 4.278 124.326 119.914 0.223 0.000 2.333 34 V HA 0.387 4.512 4.120 0.008 0.000 0.274 34 V C 0.270 176.435 176.094 0.118 0.000 1.028 34 V CA -0.850 61.554 62.300 0.173 0.000 0.851 34 V CB 1.054 33.003 31.823 0.210 0.000 1.000 34 V HN 0.785 nan 8.190 nan 0.000 0.456 35 A N 4.306 127.190 122.820 0.107 0.000 2.350 35 A HA 0.560 4.885 4.320 0.008 0.000 0.293 35 A C 0.886 178.492 177.584 0.037 0.000 1.231 35 A CA 0.025 52.100 52.037 0.062 0.000 0.883 35 A CB -0.034 19.000 19.000 0.058 0.000 1.133 35 A HN 0.942 nan 8.150 nan 0.000 0.533 36 T N -0.358 114.210 114.554 0.024 0.000 2.732 36 T HA 0.228 4.582 4.350 0.008 0.000 0.287 36 T C 0.166 174.854 174.700 -0.020 0.000 0.993 36 T CA -0.032 62.078 62.100 0.017 0.000 0.966 36 T CB 0.509 69.392 68.868 0.024 0.000 1.047 36 T HN 0.427 nan 8.240 nan 0.000 0.527 37 D N -0.283 120.107 120.400 -0.017 0.000 2.328 37 D HA 0.151 4.795 4.640 0.008 0.000 0.221 37 D C 0.723 177.006 176.300 -0.029 0.000 1.072 37 D CA 0.007 53.982 54.000 -0.042 0.000 0.850 37 D CB -0.044 40.743 40.800 -0.022 0.000 0.922 37 D HN 0.425 nan 8.370 nan 0.000 0.516 38 R N 0.592 121.083 120.500 -0.015 0.000 2.734 38 R HA 0.388 4.732 4.340 0.008 0.000 0.266 38 R C 0.200 176.498 176.300 -0.004 0.000 1.044 38 R CA 0.201 56.301 56.100 -0.000 0.000 1.128 38 R CB 1.237 31.540 30.300 0.005 0.000 1.010 38 R HN 0.095 nan 8.270 nan 0.000 0.461 39 I N -0.168 120.416 120.570 0.024 0.000 2.802 39 I HA 0.232 4.407 4.170 0.008 0.000 0.298 39 I C -1.005 175.142 176.117 0.050 0.000 1.176 39 I CA -0.381 60.946 61.300 0.045 0.000 1.025 39 I CB 2.344 40.398 38.000 0.089 0.000 1.243 39 I HN 0.571 nan 8.210 nan 0.000 0.424 40 S N 4.952 120.679 115.700 0.045 0.000 2.578 40 S HA 0.953 5.428 4.470 0.008 0.000 0.301 40 S C -0.948 173.672 174.600 0.033 0.000 1.091 40 S CA -0.138 58.087 58.200 0.043 0.000 1.032 40 S CB 1.710 64.926 63.200 0.026 0.000 1.064 40 S HN 0.868 nan 8.310 nan 0.000 0.508 41 A N 2.007 124.853 122.820 0.043 0.000 2.520 41 A HA 0.667 4.992 4.320 0.008 0.000 0.298 41 A C -1.211 176.408 177.584 0.059 0.000 1.051 41 A CA -0.595 51.422 52.037 -0.034 0.000 0.690 41 A CB 0.251 19.246 19.000 -0.008 0.000 1.281 41 A HN 1.296 nan 8.150 nan 0.000 0.402 42 Y N 1.156 121.487 120.300 0.051 0.000 3.491 42 Y HA -0.269 4.285 4.550 0.007 0.000 0.215 42 Y C 0.583 176.503 175.900 0.033 0.000 1.219 42 Y CA 1.456 59.580 58.100 0.040 0.000 1.485 42 Y CB -1.854 36.626 38.460 0.033 0.000 1.450 42 Y HN 0.914 nan 8.280 nan 0.000 0.603 43 D N -2.779 117.689 120.400 0.113 0.000 3.090 43 D HA -0.148 4.497 4.640 0.008 0.000 0.215 43 D C 0.008 176.352 176.300 0.074 0.000 1.140 43 D CA 1.053 55.101 54.000 0.080 0.000 0.937 43 D CB -1.201 39.647 40.800 0.081 0.000 1.108 43 D HN 0.399 nan 8.370 nan 0.000 0.420 44 V N 0.889 120.856 119.914 0.088 0.000 2.876 44 V HA 0.642 4.767 4.120 0.008 0.000 0.312 44 V C -0.236 175.900 176.094 0.069 0.000 1.085 44 V CA -1.083 61.261 62.300 0.073 0.000 0.945 44 V CB 2.306 34.178 31.823 0.082 0.000 1.017 44 V HN 0.175 nan 8.190 nan 0.000 0.428 45 I N 3.994 124.597 120.570 0.054 0.000 2.519 45 I HA 0.488 4.663 4.170 0.008 0.000 0.287 45 I C 0.223 176.379 176.117 0.065 0.000 1.047 45 I CA -0.518 60.813 61.300 0.051 0.000 1.381 45 I CB 1.170 39.190 38.000 0.034 0.000 1.417 45 I HN 0.484 nan 8.210 nan 0.000 0.540 46 M N 3.418 123.061 119.600 0.071 0.000 2.226 46 M HA 0.093 4.578 4.480 0.008 0.000 0.324 46 M C 1.056 177.393 176.300 0.062 0.000 1.112 46 M CA 0.135 55.484 55.300 0.082 0.000 1.176 46 M CB 0.474 33.126 32.600 0.087 0.000 1.430 46 M HN 0.776 nan 8.290 nan 0.000 0.462 47 E N 1.941 122.180 120.200 0.065 0.000 2.072 47 E HA -0.105 4.250 4.350 0.008 0.000 0.191 47 E C 0.207 176.830 176.600 0.039 0.000 0.985 47 E CA 1.211 57.641 56.400 0.050 0.000 0.801 47 E CB 0.257 29.989 29.700 0.054 0.000 0.750 47 E HN 0.745 nan 8.360 nan 0.000 0.452 48 N N -0.644 118.077 118.700 0.036 0.000 2.518 48 N HA 0.227 4.972 4.740 0.008 0.000 0.284 48 N C -0.681 174.845 175.510 0.025 0.000 1.230 48 N CA -0.281 52.784 53.050 0.024 0.000 0.941 48 N CB 1.184 39.679 38.487 0.013 0.000 1.219 48 N HN 0.028 nan 8.380 nan 0.000 0.560 49 S N -1.021 114.691 115.700 0.020 0.000 2.689 49 S HA 0.616 5.090 4.470 0.008 0.000 0.306 49 S C -0.458 174.155 174.600 0.021 0.000 1.104 49 S CA -0.955 57.257 58.200 0.020 0.000 0.973 49 S CB 0.759 63.968 63.200 0.015 0.000 1.121 49 S HN 0.452 nan 8.310 nan 0.000 0.523 50 I N 2.121 122.704 120.570 0.021 0.000 2.330 50 I HA 0.395 4.570 4.170 0.008 0.000 0.286 50 I C -2.581 173.537 176.117 0.002 0.000 1.025 50 I CA -2.554 58.766 61.300 0.033 0.000 1.197 50 I CB 0.363 38.418 38.000 0.090 0.000 1.358 50 I HN 0.427 nan 8.210 nan 0.000 0.467 51 P HA 0.078 nan 4.420 nan 0.000 0.262 51 P C 0.193 177.490 177.300 -0.004 0.000 1.182 51 P CA 0.523 63.635 63.100 0.019 0.000 0.761 51 P CB 0.422 32.148 31.700 0.042 0.000 0.795 52 E N 0.491 120.686 120.200 -0.008 0.000 3.799 52 E HA -0.303 4.051 4.350 0.008 0.000 0.320 52 E C 1.164 177.635 176.600 -0.214 0.000 0.760 52 E CA 1.486 57.857 56.400 -0.049 0.000 1.153 52 E CB -1.766 27.973 29.700 0.064 0.000 1.589 52 E HN 0.565 nan 8.360 nan 0.000 0.448 53 K N 0.463 120.727 120.400 -0.227 0.000 2.059 53 K HA -0.201 4.124 4.320 0.008 0.000 0.212 53 K C 2.113 178.507 176.600 -0.343 0.000 1.050 53 K CA 2.070 58.109 56.287 -0.413 0.000 0.927 53 K CB -0.595 31.631 32.500 -0.455 0.000 0.714 53 K HN 0.310 nan 8.250 nan 0.000 0.447 54 G N 0.893 109.578 108.800 -0.191 0.000 2.443 54 G HA2 -0.157 3.807 3.960 0.008 0.000 0.219 54 G HA3 -0.157 3.807 3.960 0.008 0.000 0.219 54 G C 1.479 176.332 174.900 -0.078 0.000 1.131 54 G CA 0.715 45.747 45.100 -0.112 0.000 0.775 54 G HN 0.292 nan 8.290 nan 0.000 0.547 55 I N 0.143 120.663 120.570 -0.084 0.000 2.163 55 I HA -0.106 4.069 4.170 0.008 0.000 0.240 55 I C 2.688 178.713 176.117 -0.153 0.000 1.081 55 I CA 0.650 61.926 61.300 -0.039 0.000 1.353 55 I CB -0.249 37.796 38.000 0.076 0.000 1.054 55 I HN 0.111 nan 8.210 nan 0.000 0.407 56 L N 0.276 121.276 121.223 -0.372 0.000 2.012 56 L HA -0.245 4.100 4.340 0.008 0.000 0.210 56 L C 2.515 179.266 176.870 -0.199 0.000 1.073 56 L CA 1.496 56.040 54.840 -0.493 0.000 0.748 56 L CB -0.509 41.199 42.059 -0.585 0.000 0.891 56 L HN 0.265 nan 8.230 nan 0.000 0.431 57 L N -1.326 119.799 121.223 -0.162 0.000 2.109 57 L HA -0.149 4.196 4.340 0.008 0.000 0.207 57 L C 2.585 179.485 176.870 0.051 0.000 1.086 57 L CA 1.173 55.986 54.840 -0.045 0.000 0.760 57 L CB -0.893 41.098 42.059 -0.114 0.000 0.910 57 L HN 0.285 nan 8.230 nan 0.000 0.437 58 T N -0.106 114.473 114.554 0.043 0.000 2.674 58 T HA -0.194 4.160 4.350 0.008 0.000 0.265 58 T C 1.913 176.707 174.700 0.156 0.000 1.039 58 T CA 1.321 63.489 62.100 0.114 0.000 1.150 58 T CB -0.091 68.838 68.868 0.102 0.000 0.864 58 T HN 0.271 nan 8.240 nan 0.000 0.427 59 K N 0.350 120.829 120.400 0.132 0.000 2.147 59 K HA -0.032 4.293 4.320 0.008 0.000 0.205 59 K C 2.133 178.932 176.600 0.332 0.000 1.049 59 K CA 0.751 57.172 56.287 0.224 0.000 0.936 59 K CB -0.276 32.325 32.500 0.169 0.000 0.722 59 K HN 0.129 nan 8.250 nan 0.000 0.446 60 L N 0.739 122.143 121.223 0.302 0.000 2.023 60 L HA -0.118 4.227 4.340 0.008 0.000 0.205 60 L C 2.366 179.425 176.870 0.315 0.000 1.073 60 L CA 1.656 56.670 54.840 0.290 0.000 0.745 60 L CB -0.853 41.383 42.059 0.296 0.000 0.900 60 L HN 0.012 nan 8.230 nan 0.000 0.435 61 S N -0.809 115.051 115.700 0.267 0.000 2.374 61 S HA -0.248 4.227 4.470 0.008 0.000 0.227 61 S C 1.867 176.521 174.600 0.090 0.000 1.037 61 S CA 1.734 60.031 58.200 0.162 0.000 1.024 61 S CB -0.264 62.973 63.200 0.062 0.000 0.861 61 S HN 0.587 nan 8.310 nan 0.000 0.456 62 E N -0.247 120.107 120.200 0.257 0.000 2.058 62 E HA -0.169 4.186 4.350 0.008 0.000 0.194 62 E C 1.790 178.559 176.600 0.282 0.000 0.997 62 E CA 1.490 58.102 56.400 0.353 0.000 0.801 62 E CB -0.383 29.496 29.700 0.297 0.000 0.746 62 E HN 0.690 nan 8.360 nan 0.000 0.450 63 F N 0.392 120.397 119.950 0.092 0.000 2.087 63 F HA -0.276 4.256 4.527 0.008 0.000 0.299 63 F C 1.742 177.550 175.800 0.014 0.000 1.100 63 F CA 1.852 59.828 58.000 -0.039 0.000 1.226 63 F CB -0.452 38.398 39.000 -0.250 0.000 0.983 63 F HN 0.062 nan 8.300 nan 0.000 0.479 64 W N -0.816 120.486 121.300 0.004 0.000 2.388 64 W HA -0.158 4.507 4.660 0.009 0.000 0.294 64 W C 2.265 178.772 176.519 -0.020 0.000 1.212 64 W CA 0.512 57.800 57.345 -0.096 0.000 1.271 64 W CB -0.770 28.679 29.460 -0.019 0.000 1.126 64 W HN -0.010 nan 8.180 nan 0.000 0.535 65 F N 1.007 121.116 119.950 0.266 0.000 2.126 65 F HA -0.226 4.305 4.527 0.007 0.000 0.299 65 F C 2.230 178.063 175.800 0.055 0.000 1.096 65 F CA 1.442 59.533 58.000 0.152 0.000 1.255 65 F CB -1.084 37.998 39.000 0.137 0.000 0.997 65 F HN -0.186 nan 8.300 nan 0.000 0.479 66 K N -0.877 119.629 120.400 0.177 0.000 2.057 66 K HA -0.199 4.126 4.320 0.008 0.000 0.206 66 K C 2.145 178.711 176.600 -0.057 0.000 1.050 66 K CA 1.518 57.818 56.287 0.022 0.000 0.935 66 K CB -0.788 31.691 32.500 -0.035 0.000 0.715 66 K HN 0.208 nan 8.250 nan 0.000 0.439 67 F N 1.706 121.452 119.950 -0.339 0.000 2.161 67 F HA -0.155 4.376 4.527 0.007 0.000 0.300 67 F C 1.527 177.252 175.800 -0.125 0.000 1.089 67 F CA 1.341 59.130 58.000 -0.352 0.000 1.282 67 F CB 0.035 38.705 39.000 -0.550 0.000 1.010 67 F HN -0.096 nan 8.300 nan 0.000 0.485 68 L N 0.040 121.290 121.223 0.045 0.000 2.653 68 L HA 0.062 4.407 4.340 0.008 0.000 0.231 68 L C 2.171 179.022 176.870 -0.032 0.000 1.153 68 L CA 0.507 55.345 54.840 -0.005 0.000 0.933 68 L CB -0.615 41.524 42.059 0.132 0.000 1.175 68 L HN 0.192 nan 8.230 nan 0.000 0.473 69 S N -0.714 114.959 115.700 -0.045 0.000 2.400 69 S HA -0.207 4.268 4.470 0.008 0.000 0.232 69 S C 1.351 175.909 174.600 -0.069 0.000 1.025 69 S CA 1.581 59.759 58.200 -0.037 0.000 0.993 69 S CB -0.475 62.702 63.200 -0.039 0.000 0.808 69 S HN 0.580 nan 8.310 nan 0.000 0.478 70 N N 1.080 119.720 118.700 -0.101 0.000 2.336 70 N HA 0.151 4.896 4.740 0.008 0.000 0.189 70 N C 0.569 176.016 175.510 -0.106 0.000 1.113 70 N CA 0.547 53.537 53.050 -0.101 0.000 0.858 70 N CB 0.245 38.666 38.487 -0.109 0.000 0.970 70 N HN 0.453 nan 8.380 nan 0.000 0.471 71 D N -0.203 120.132 120.400 -0.109 0.000 2.379 71 D HA 0.094 4.738 4.640 0.008 0.000 0.218 71 D C -0.010 176.214 176.300 -0.125 0.000 1.006 71 D CA 0.565 54.498 54.000 -0.112 0.000 0.893 71 D CB 1.154 41.889 40.800 -0.109 0.000 1.019 71 D HN -0.048 nan 8.370 nan 0.000 0.503 72 V N 0.614 120.460 119.914 -0.113 0.000 3.000 72 V HA 0.273 4.397 4.120 0.008 0.000 0.300 72 V C -1.371 174.658 176.094 -0.110 0.000 1.251 72 V CA -0.835 61.376 62.300 -0.148 0.000 0.972 72 V CB 2.687 34.392 31.823 -0.195 0.000 1.065 72 V HN -0.155 nan 8.190 nan 0.000 0.431 73 R N 3.121 123.535 120.500 -0.142 0.000 2.615 73 R HA 0.514 4.858 4.340 0.008 0.000 0.270 73 R C -0.435 175.789 176.300 -0.127 0.000 1.081 73 R CA -0.179 55.846 56.100 -0.126 0.000 1.154 73 R CB 0.757 30.970 30.300 -0.145 0.000 1.063 73 R HN 0.907 nan 8.270 nan 0.000 0.519 74 N N -1.537 117.084 118.700 -0.132 0.000 2.629 74 N HA 0.072 4.817 4.740 0.008 0.000 0.279 74 N C 0.016 175.481 175.510 -0.075 0.000 1.344 74 N CA -0.883 52.056 53.050 -0.185 0.000 0.789 74 N CB 0.559 38.758 38.487 -0.481 0.000 1.508 74 N HN 0.702 nan 8.380 nan 0.000 0.516 75 H N -1.123 117.827 119.070 -0.200 0.000 2.547 75 H HA 0.309 4.870 4.556 0.008 0.000 0.266 75 H C -0.134 175.137 175.328 -0.096 0.000 0.988 75 H CA -0.676 55.366 56.048 -0.011 0.000 1.147 75 H CB -0.027 29.743 29.762 0.013 0.000 1.365 75 H HN 0.139 nan 8.280 nan 0.000 0.589 76 L N 2.370 123.492 121.223 -0.168 0.000 2.485 76 L HA 0.034 4.379 4.340 0.008 0.000 0.275 76 L C 0.032 176.775 176.870 -0.212 0.000 1.207 76 L CA -0.454 54.205 54.840 -0.301 0.000 0.855 76 L CB 1.172 43.057 42.059 -0.289 0.000 1.114 76 L HN 0.116 nan 8.230 nan 0.000 0.485 77 V N 2.307 121.975 119.914 -0.411 0.000 2.555 77 V HA 0.013 4.138 4.120 0.008 0.000 0.286 77 V C 0.054 175.984 176.094 -0.274 0.000 1.044 77 V CA -0.509 61.528 62.300 -0.439 0.000 1.026 77 V CB 1.048 32.510 31.823 -0.602 0.000 0.981 77 V HN 0.605 nan 8.190 nan 0.000 0.480 78 D N 4.164 124.480 120.400 -0.141 0.000 2.401 78 D HA 0.227 4.872 4.640 0.008 0.000 0.254 78 D C -0.184 175.975 176.300 -0.235 0.000 1.192 78 D CA 0.261 54.187 54.000 -0.124 0.000 0.885 78 D CB 0.772 41.556 40.800 -0.028 0.000 1.147 78 D HN 0.271 nan 8.370 nan 0.000 0.478 79 I N 2.310 122.730 120.570 -0.249 0.000 2.315 79 I HA 0.267 4.441 4.170 0.008 0.000 0.291 79 I C 0.844 176.947 176.117 -0.023 0.000 1.006 79 I CA -0.480 60.636 61.300 -0.306 0.000 1.265 79 I CB 1.251 39.088 38.000 -0.272 0.000 1.387 79 I HN 0.319 nan 8.210 nan 0.000 0.475 80 A N 8.283 131.192 122.820 0.148 0.000 2.448 80 A HA 0.444 4.769 4.320 0.008 0.000 0.239 80 A C -2.298 175.342 177.584 0.092 0.000 1.080 80 A CA -0.924 51.192 52.037 0.131 0.000 0.779 80 A CB -0.660 18.439 19.000 0.166 0.000 1.026 80 A HN 0.488 nan 8.150 nan 0.000 0.499 81 P HA 0.283 nan 4.420 nan 0.000 0.268 81 P C 0.900 178.235 177.300 0.057 0.000 1.204 81 P CA 1.626 64.756 63.100 0.050 0.000 0.768 81 P CB 0.627 32.349 31.700 0.037 0.000 0.842 82 G N 1.108 109.941 108.800 0.055 0.000 2.162 82 G HA2 -0.224 3.740 3.960 0.008 0.000 0.260 82 G HA3 -0.224 3.740 3.960 0.008 0.000 0.260 82 G C 0.205 175.151 174.900 0.075 0.000 0.976 82 G CA 0.082 45.215 45.100 0.056 0.000 0.655 82 G HN 0.515 nan 8.290 nan 0.000 0.533 83 K N 0.261 120.723 120.400 0.104 0.000 2.211 83 K HA 0.771 5.095 4.320 0.008 0.000 0.237 83 K C 0.543 177.235 176.600 0.154 0.000 1.002 83 K CA 0.231 56.608 56.287 0.151 0.000 0.885 83 K CB 1.598 34.243 32.500 0.243 0.000 1.136 83 K HN 0.490 nan 8.250 nan 0.000 0.448 84 T N -3.485 111.187 114.554 0.196 0.000 2.888 84 T HA 0.356 4.710 4.350 0.008 0.000 0.288 84 T C 1.330 176.124 174.700 0.157 0.000 1.063 84 T CA -0.852 61.348 62.100 0.167 0.000 1.010 84 T CB 0.835 69.854 68.868 0.252 0.000 1.214 84 T HN 0.528 nan 8.240 nan 0.000 0.533 85 I N -0.301 120.251 120.570 -0.030 0.000 2.335 85 I HA -0.085 4.090 4.170 0.008 0.000 0.251 85 I C 1.674 177.691 176.117 -0.166 0.000 1.129 85 I CA 1.546 62.733 61.300 -0.187 0.000 1.402 85 I CB -0.198 37.572 38.000 -0.383 0.000 1.069 85 I HN 0.681 nan 8.210 nan 0.000 0.424 86 F N 0.827 120.840 119.950 0.105 0.000 2.269 86 F HA -0.229 4.303 4.527 0.008 0.000 0.301 86 F C 2.142 177.991 175.800 0.081 0.000 1.082 86 F CA 1.109 59.156 58.000 0.079 0.000 1.360 86 F CB -0.496 38.536 39.000 0.054 0.000 1.041 86 F HN 0.150 nan 8.300 nan 0.000 0.512 87 D N -1.127 119.416 120.400 0.238 0.000 2.310 87 D HA -0.162 4.483 4.640 0.008 0.000 0.212 87 D C 1.184 177.439 176.300 -0.076 0.000 0.965 87 D CA 1.224 55.273 54.000 0.082 0.000 0.879 87 D CB -0.195 40.636 40.800 0.053 0.000 0.921 87 D HN 0.361 nan 8.370 nan 0.000 0.510 88 Y N -0.031 120.254 120.300 -0.025 0.000 2.458 88 Y HA 0.304 4.859 4.550 0.008 0.000 0.256 88 Y C 0.807 176.671 175.900 -0.059 0.000 1.159 88 Y CA -0.055 58.015 58.100 -0.051 0.000 1.261 88 Y CB 0.474 38.884 38.460 -0.084 0.000 1.119 88 Y HN -0.206 nan 8.280 nan 0.000 0.524 89 L N 0.367 121.629 121.223 0.064 0.000 2.319 89 L HA 0.516 4.860 4.340 0.008 0.000 0.267 89 L C -2.284 174.602 176.870 0.027 0.000 1.011 89 L CA -2.400 52.454 54.840 0.023 0.000 0.818 89 L CB 1.488 43.542 42.059 -0.008 0.000 1.316 89 L HN -0.188 nan 8.230 nan 0.000 0.432 90 P HA 0.002 nan 4.420 nan 0.000 0.265 90 P C 0.163 177.479 177.300 0.027 0.000 1.187 90 P CA -0.008 63.092 63.100 -0.000 0.000 0.766 90 P CB 0.715 32.398 31.700 -0.029 0.000 0.820 91 A N 3.989 126.823 122.820 0.023 0.000 1.948 91 A HA -0.270 4.055 4.320 0.008 0.000 0.220 91 A C 1.864 179.479 177.584 0.050 0.000 1.177 91 A CA 1.691 53.752 52.037 0.040 0.000 0.636 91 A CB -0.945 18.068 19.000 0.022 0.000 0.815 91 A HN 0.570 nan 8.150 nan 0.000 0.449 92 K N -0.484 119.931 120.400 0.024 0.000 2.211 92 K HA -0.044 4.280 4.320 0.008 0.000 0.204 92 K C 1.536 178.187 176.600 0.084 0.000 1.047 92 K CA 1.177 57.486 56.287 0.036 0.000 0.935 92 K CB -0.365 32.116 32.500 -0.032 0.000 0.728 92 K HN 0.518 nan 8.250 nan 0.000 0.452 93 L N 0.684 121.941 121.223 0.057 0.000 2.551 93 L HA -0.074 4.271 4.340 0.008 0.000 0.228 93 L C 1.722 178.754 176.870 0.270 0.000 1.153 93 L CA 0.512 55.444 54.840 0.153 0.000 0.851 93 L CB -0.118 42.011 42.059 0.117 0.000 0.959 93 L HN 0.056 nan 8.230 nan 0.000 0.451 94 S N -1.005 114.792 115.700 0.162 0.000 2.527 94 S HA 0.002 4.477 4.470 0.008 0.000 0.222 94 S C 0.597 175.170 174.600 -0.046 0.000 0.985 94 S CA 0.103 58.282 58.200 -0.036 0.000 0.921 94 S CB -0.137 63.050 63.200 -0.021 0.000 0.772 94 S HN 0.433 nan 8.310 nan 0.000 0.529 95 E N 1.695 121.940 120.200 0.075 0.000 2.398 95 E HA 0.035 4.389 4.350 0.008 0.000 0.263 95 E C -1.768 174.814 176.600 -0.029 0.000 1.046 95 E CA -1.601 54.825 56.400 0.044 0.000 0.908 95 E CB 0.267 30.044 29.700 0.128 0.000 0.963 95 E HN -0.016 nan 8.360 nan 0.000 0.431 96 P HA -0.265 nan 4.420 nan 0.000 0.216 96 P C 1.154 178.361 177.300 -0.156 0.000 1.154 96 P CA 1.530 64.563 63.100 -0.112 0.000 0.865 96 P CB 0.174 31.816 31.700 -0.096 0.000 0.789 97 K N -1.633 118.604 120.400 -0.271 0.000 2.209 97 K HA -0.183 4.142 4.320 0.008 0.000 0.204 97 K C 1.528 177.860 176.600 -0.447 0.000 1.048 97 K CA 1.449 57.490 56.287 -0.411 0.000 0.940 97 K CB -0.260 31.854 32.500 -0.642 0.000 0.729 97 K HN 0.140 nan 8.250 nan 0.000 0.451 98 Y N 0.225 120.523 120.300 -0.003 0.000 2.396 98 Y HA 0.106 4.661 4.550 0.008 0.000 0.292 98 Y C 2.186 178.116 175.900 0.050 0.000 1.128 98 Y CA 0.503 58.614 58.100 0.019 0.000 1.194 98 Y CB -0.311 38.160 38.460 0.019 0.000 1.124 98 Y HN -0.067 nan 8.280 nan 0.000 0.543 99 K N 0.146 120.607 120.400 0.103 0.000 2.063 99 K HA -0.170 4.154 4.320 0.008 0.000 0.208 99 K C 1.739 178.371 176.600 0.053 0.000 1.048 99 K CA 1.954 58.234 56.287 -0.012 0.000 0.928 99 K CB -0.231 32.075 32.500 -0.324 0.000 0.713 99 K HN 0.214 nan 8.250 nan 0.000 0.442 100 T N 1.212 115.772 114.554 0.011 0.000 2.881 100 T HA -0.131 4.224 4.350 0.008 0.000 0.270 100 T C 1.511 176.254 174.700 0.073 0.000 1.068 100 T CA 1.314 63.429 62.100 0.026 0.000 1.131 100 T CB -0.062 68.799 68.868 -0.012 0.000 0.871 100 T HN 0.414 nan 8.240 nan 0.000 0.479 101 Q N -0.291 119.567 119.800 0.097 0.000 2.389 101 Q HA 0.220 4.565 4.340 0.008 0.000 0.204 101 Q C 1.793 177.878 176.000 0.142 0.000 0.944 101 Q CA 0.615 56.486 55.803 0.113 0.000 0.908 101 Q CB 0.123 28.934 28.738 0.122 0.000 1.002 101 Q HN 0.471 nan 8.270 nan 0.000 0.493 102 L N 0.066 121.409 121.223 0.201 0.000 2.653 102 L HA 0.123 4.468 4.340 0.008 0.000 0.230 102 L C 0.706 177.725 176.870 0.249 0.000 1.055 102 L CA -0.144 54.825 54.840 0.215 0.000 0.880 102 L CB 0.300 42.513 42.059 0.255 0.000 1.195 102 L HN 0.160 nan 8.230 nan 0.000 0.492 103 E N 0.393 120.807 120.200 0.356 0.000 2.392 103 E HA -0.042 4.313 4.350 0.008 0.000 0.264 103 E C -0.482 176.239 176.600 0.202 0.000 1.024 103 E CA -0.066 56.554 56.400 0.367 0.000 0.903 103 E CB 0.680 30.592 29.700 0.354 0.000 0.963 103 E HN 0.119 nan 8.360 nan 0.000 0.432 104 D N 1.358 121.863 120.400 0.174 0.000 2.705 104 D HA -0.241 4.404 4.640 0.008 0.000 0.187 104 D C 0.920 177.288 176.300 0.114 0.000 1.015 104 D CA 1.996 56.078 54.000 0.136 0.000 1.030 104 D CB -0.747 40.140 40.800 0.144 0.000 1.100 104 D HN 0.851 nan 8.370 nan 0.000 0.439 105 R N -0.293 120.270 120.500 0.105 0.000 2.508 105 R HA 0.422 4.767 4.340 0.008 0.000 0.300 105 R C -0.087 176.269 176.300 0.094 0.000 0.970 105 R CA -0.251 55.903 56.100 0.089 0.000 1.102 105 R CB 0.777 31.125 30.300 0.080 0.000 1.246 105 R HN -0.060 nan 8.270 nan 0.000 0.539 106 S N 1.176 116.919 115.700 0.073 0.000 2.503 106 S HA 0.555 5.030 4.470 0.008 0.000 0.301 106 S C -0.835 173.776 174.600 0.018 0.000 1.087 106 S CA -0.703 57.531 58.200 0.056 0.000 1.042 106 S CB 1.968 65.170 63.200 0.002 0.000 1.043 106 S HN 0.148 nan 8.310 nan 0.000 0.489 107 L N 2.767 124.008 121.223 0.030 0.000 2.362 107 L HA 0.534 4.878 4.340 0.008 0.000 0.275 107 L C -1.017 175.755 176.870 -0.163 0.000 0.998 107 L CA -0.904 53.895 54.840 -0.068 0.000 0.820 107 L CB 1.601 43.631 42.059 -0.048 0.000 1.270 107 L HN 0.436 nan 8.230 nan 0.000 0.415 108 L N 5.309 126.389 121.223 -0.239 0.000 2.290 108 L HA 0.593 4.938 4.340 0.008 0.000 0.284 108 L C -0.311 176.296 176.870 -0.439 0.000 1.078 108 L CA -0.002 54.664 54.840 -0.291 0.000 0.815 108 L CB 1.340 43.217 42.059 -0.303 0.000 1.162 108 L HN 0.406 nan 8.230 nan 0.000 0.435 109 V N 1.683 121.305 119.914 -0.488 0.000 3.007 109 V HA 0.565 4.690 4.120 0.008 0.000 0.311 109 V C -0.473 175.358 176.094 -0.438 0.000 1.120 109 V CA -0.840 61.074 62.300 -0.645 0.000 0.980 109 V CB 1.726 32.840 31.823 -1.182 0.000 1.033 109 V HN 0.695 nan 8.190 nan 0.000 0.429 110 H N 1.950 120.879 119.070 -0.236 0.000 2.683 110 H HA 0.373 4.933 4.556 0.007 0.000 0.339 110 H C -0.013 175.178 175.328 -0.228 0.000 1.081 110 H CA -0.084 55.827 56.048 -0.228 0.000 1.432 110 H CB 1.181 30.773 29.762 -0.282 0.000 1.462 110 H HN 0.651 nan 8.280 nan 0.000 0.557 111 K N 3.200 123.552 120.400 -0.079 0.000 2.401 111 K HA 0.115 4.440 4.320 0.008 0.000 0.278 111 K C 0.044 176.481 176.600 -0.271 0.000 1.018 111 K CA 0.148 56.401 56.287 -0.056 0.000 0.981 111 K CB 0.502 32.997 32.500 -0.009 0.000 0.933 111 K HN 0.540 nan 8.250 nan 0.000 0.477 112 H N 0.985 120.119 119.070 0.106 0.000 2.946 112 H HA 0.165 4.725 4.556 0.007 0.000 0.365 112 H C -0.793 174.577 175.328 0.070 0.000 1.197 112 H CA -0.937 55.154 56.048 0.071 0.000 1.131 112 H CB 1.738 31.539 29.762 0.065 0.000 1.849 112 H HN 0.403 nan 8.280 nan 0.000 0.555 113 K N 2.065 122.583 120.400 0.197 0.000 2.436 113 K HA 0.147 4.471 4.320 0.008 0.000 0.282 113 K C -0.296 176.382 176.600 0.129 0.000 1.044 113 K CA -0.221 56.142 56.287 0.127 0.000 1.028 113 K CB 0.132 32.686 32.500 0.090 0.000 0.919 113 K HN 0.337 nan 8.250 nan 0.000 0.474 114 L N 5.643 126.937 121.223 0.118 0.000 2.417 114 L HA 0.229 4.573 4.340 0.008 0.000 0.268 114 L C 0.273 177.204 176.870 0.100 0.000 1.158 114 L CA -0.399 54.512 54.840 0.119 0.000 0.819 114 L CB 0.681 42.806 42.059 0.109 0.000 1.112 114 L HN 0.583 nan 8.230 nan 0.000 0.458 115 I N 4.414 125.052 120.570 0.114 0.000 2.330 115 I HA 0.218 4.392 4.170 0.008 0.000 0.286 115 I C -1.947 174.227 176.117 0.095 0.000 1.025 115 I CA -1.635 59.729 61.300 0.106 0.000 1.197 115 I CB 1.343 39.426 38.000 0.138 0.000 1.358 115 I HN 0.347 nan 8.210 nan 0.000 0.467 116 P HA 0.264 nan 4.420 nan 0.000 0.231 116 P C -0.868 176.466 177.300 0.058 0.000 1.811 116 P CA -0.188 62.949 63.100 0.063 0.000 1.051 116 P CB 0.425 32.157 31.700 0.053 0.000 1.951 117 L N 1.500 122.758 121.223 0.058 0.000 2.472 117 L HA 0.418 4.763 4.340 0.008 0.000 0.260 117 L C -0.598 176.286 176.870 0.024 0.000 0.963 117 L CA -0.536 54.336 54.840 0.054 0.000 0.829 117 L CB 2.455 44.571 42.059 0.095 0.000 1.348 117 L HN -0.088 nan 8.230 nan 0.000 0.408 118 E N 3.734 123.941 120.200 0.012 0.000 2.105 118 E HA 0.245 4.600 4.350 0.008 0.000 0.285 118 E C -0.798 175.792 176.600 -0.016 0.000 1.055 118 E CA -0.225 56.167 56.400 -0.014 0.000 0.843 118 E CB 1.534 31.225 29.700 -0.015 0.000 1.067 118 E HN 0.347 nan 8.360 nan 0.000 0.398 119 V N 6.222 126.107 119.914 -0.048 0.000 2.267 119 V HA 0.178 4.303 4.120 0.008 0.000 0.254 119 V C 0.568 176.671 176.094 0.016 0.000 1.144 119 V CA -0.218 62.097 62.300 0.025 0.000 0.992 119 V CB -0.600 31.100 31.823 -0.205 0.000 1.199 119 V HN 0.499 nan 8.190 nan 0.000 0.493 120 I N 3.952 124.501 120.570 -0.035 0.000 2.428 120 I HA 0.340 4.514 4.170 0.008 0.000 0.289 120 I C -0.156 175.895 176.117 -0.110 0.000 1.019 120 I CA -0.249 60.977 61.300 -0.124 0.000 1.351 120 I CB 1.592 39.505 38.000 -0.144 0.000 1.412 120 I HN 0.190 nan 8.210 nan 0.000 0.513 121 V N 6.977 126.774 119.914 -0.194 0.000 2.495 121 V HA 0.458 4.582 4.120 0.008 0.000 0.298 121 V C -0.136 175.649 176.094 -0.515 0.000 1.031 121 V CA -0.771 61.353 62.300 -0.293 0.000 0.871 121 V CB 1.788 33.458 31.823 -0.256 0.000 0.988 121 V HN 0.660 nan 8.190 nan 0.000 0.432 122 R N 2.816 123.063 120.500 -0.423 0.000 2.343 122 R HA 0.499 4.844 4.340 0.008 0.000 0.320 122 R C 1.054 177.251 176.300 -0.171 0.000 0.956 122 R CA -0.326 55.619 56.100 -0.258 0.000 0.836 122 R CB 1.756 32.041 30.300 -0.025 0.000 1.151 122 R HN 0.898 nan 8.270 nan 0.000 0.450 123 G N 1.936 110.700 108.800 -0.060 0.000 2.603 123 G HA2 -0.015 3.949 3.960 0.008 0.000 0.214 123 G HA3 -0.015 3.949 3.960 0.008 0.000 0.214 123 G C -0.295 174.646 174.900 0.067 0.000 1.140 123 G CA 0.616 45.832 45.100 0.192 0.000 0.800 123 G HN 0.406 nan 8.290 nan 0.000 0.533 124 Y N -1.371 119.052 120.300 0.205 0.000 2.524 124 Y HA 0.499 5.053 4.550 0.007 0.000 0.347 124 Y C -0.515 175.358 175.900 -0.044 0.000 1.005 124 Y CA -1.510 56.611 58.100 0.035 0.000 1.025 124 Y CB 1.940 40.481 38.460 0.134 0.000 1.275 124 Y HN -0.095 nan 8.280 nan 0.000 0.460 125 I N 2.501 122.940 120.570 -0.219 0.000 2.312 125 I HA 0.510 4.684 4.170 0.008 0.000 0.291 125 I C -0.272 175.937 176.117 0.154 0.000 1.031 125 I CA 0.708 61.924 61.300 -0.140 0.000 1.293 125 I CB 0.301 38.023 38.000 -0.463 0.000 1.403 125 I HN 0.793 nan 8.210 nan 0.000 0.484 126 T N 3.516 118.249 114.554 0.299 0.000 2.658 126 T HA 0.581 4.935 4.350 0.008 0.000 0.305 126 T C 0.095 174.999 174.700 0.341 0.000 1.551 126 T CA 0.399 62.693 62.100 0.323 0.000 0.985 126 T CB 0.532 69.668 68.868 0.447 0.000 1.731 126 T HN 1.105 nan 8.240 nan 0.000 0.486 127 G N 1.559 110.543 108.800 0.306 0.000 2.582 127 G HA2 -0.316 3.649 3.960 0.008 0.000 0.288 127 G HA3 -0.316 3.649 3.960 0.008 0.000 0.288 127 G C 1.308 176.364 174.900 0.260 0.000 1.247 127 G CA 1.563 46.812 45.100 0.249 0.000 0.972 127 G HN 2.013 nan 8.290 nan 0.000 0.557 128 S N 0.022 115.839 115.700 0.195 0.000 2.423 128 S HA 0.208 4.682 4.470 0.008 0.000 0.231 128 S C 2.638 177.355 174.600 0.194 0.000 1.014 128 S CA 1.969 60.264 58.200 0.159 0.000 0.965 128 S CB -0.492 62.763 63.200 0.092 0.000 0.785 128 S HN 2.033 nan 8.310 nan 0.000 0.495 129 A N 1.824 124.804 122.820 0.267 0.000 1.902 129 A HA -0.046 4.279 4.320 0.008 0.000 0.217 129 A C 1.926 179.721 177.584 0.353 0.000 1.181 129 A CA 1.174 53.405 52.037 0.322 0.000 0.623 129 A CB -1.389 17.834 19.000 0.372 0.000 0.818 129 A HN 0.836 nan 8.150 nan 0.000 0.443 130 W N 1.010 122.420 121.300 0.182 0.000 2.358 130 W HA -0.174 4.490 4.660 0.008 0.000 0.303 130 W C 1.810 178.445 176.519 0.194 0.000 1.208 130 W CA 1.881 59.334 57.345 0.180 0.000 1.274 130 W CB -0.179 29.364 29.460 0.138 0.000 1.138 130 W HN 0.325 nan 8.180 nan 0.000 0.515 131 K N 0.299 120.760 120.400 0.101 0.000 2.032 131 K HA -0.267 4.058 4.320 0.008 0.000 0.209 131 K C 2.038 178.589 176.600 -0.082 0.000 1.048 131 K CA 1.987 58.247 56.287 -0.044 0.000 0.927 131 K CB -0.599 31.934 32.500 0.056 0.000 0.712 131 K HN 0.196 nan 8.250 nan 0.000 0.441 132 E N 0.189 120.393 120.200 0.007 0.000 2.051 132 E HA -0.246 4.108 4.350 0.008 0.000 0.192 132 E C 1.988 178.578 176.600 -0.016 0.000 0.991 132 E CA 1.181 57.584 56.400 0.004 0.000 0.799 132 E CB -0.139 29.593 29.700 0.054 0.000 0.748 132 E HN 0.341 nan 8.360 nan 0.000 0.449 133 Y N 0.803 121.029 120.300 -0.123 0.000 2.181 133 Y HA -0.217 4.337 4.550 0.007 0.000 0.288 133 Y C 2.082 177.796 175.900 -0.311 0.000 1.146 133 Y CA 1.518 59.525 58.100 -0.155 0.000 1.164 133 Y CB -0.297 38.109 38.460 -0.090 0.000 0.982 133 Y HN -0.094 nan 8.280 nan 0.000 0.515 134 V N 0.691 120.304 119.914 -0.502 0.000 2.392 134 V HA -0.328 3.797 4.120 0.008 0.000 0.249 134 V C 2.251 178.129 176.094 -0.360 0.000 1.059 134 V CA 2.347 64.308 62.300 -0.564 0.000 1.051 134 V CB -0.555 30.901 31.823 -0.612 0.000 0.658 134 V HN 0.359 nan 8.190 nan 0.000 0.455 135 K N 0.126 120.372 120.400 -0.257 0.000 2.007 135 K HA -0.098 4.227 4.320 0.008 0.000 0.206 135 K C 1.931 178.429 176.600 -0.171 0.000 1.047 135 K CA 1.975 58.159 56.287 -0.172 0.000 0.937 135 K CB -0.226 32.205 32.500 -0.114 0.000 0.718 135 K HN 0.673 nan 8.250 nan 0.000 0.438 136 T N -4.713 109.735 114.554 -0.177 0.000 3.016 136 T HA 0.250 4.605 4.350 0.008 0.000 0.271 136 T C 1.083 175.685 174.700 -0.163 0.000 0.968 136 T CA 0.224 62.242 62.100 -0.136 0.000 0.891 136 T CB 1.157 69.980 68.868 -0.075 0.000 1.149 136 T HN 0.303 nan 8.240 nan 0.000 0.524 137 G N 1.953 110.576 108.800 -0.295 0.000 2.143 137 G HA2 -0.205 3.760 3.960 0.008 0.000 0.248 137 G HA3 -0.205 3.760 3.960 0.008 0.000 0.248 137 G C 0.162 175.092 174.900 0.050 0.000 0.991 137 G CA 0.553 45.459 45.100 -0.323 0.000 0.689 137 G HN 1.286 nan 8.290 nan 0.000 0.522 138 T N -3.119 111.498 114.554 0.104 0.000 2.930 138 T HA 0.764 5.118 4.350 0.008 0.000 0.290 138 T C -0.648 174.187 174.700 0.225 0.000 1.052 138 T CA -0.587 61.609 62.100 0.161 0.000 1.017 138 T CB 3.142 72.054 68.868 0.074 0.000 1.137 138 T HN 0.874 nan 8.240 nan 0.000 0.511 139 V N 2.777 122.812 119.914 0.201 0.000 2.482 139 V HA 0.420 4.544 4.120 0.008 0.000 0.295 139 V C 0.245 176.469 176.094 0.218 0.000 1.026 139 V CA -0.695 61.739 62.300 0.224 0.000 0.856 139 V CB 0.422 32.377 31.823 0.219 0.000 1.001 139 V HN 1.171 nan 8.190 nan 0.000 0.424 140 H N 3.635 122.702 119.070 -0.006 0.000 2.741 140 H HA -0.257 4.303 4.556 0.007 0.000 0.305 140 H C 1.537 176.840 175.328 -0.041 0.000 1.169 140 H CA 0.758 56.776 56.048 -0.049 0.000 1.144 140 H CB -0.741 28.953 29.762 -0.113 0.000 1.397 140 H HN 1.363 nan 8.280 nan 0.000 0.409 141 G N -0.302 108.542 108.800 0.074 0.000 2.205 141 G HA2 -0.342 3.623 3.960 0.008 0.000 0.261 141 G HA3 -0.342 3.623 3.960 0.008 0.000 0.261 141 G C 0.390 175.317 174.900 0.045 0.000 0.980 141 G CA 0.401 45.526 45.100 0.041 0.000 0.632 141 G HN 0.394 nan 8.290 nan 0.000 0.533 142 L N 1.312 122.567 121.223 0.053 0.000 2.360 142 L HA 0.332 4.677 4.340 0.008 0.000 0.276 142 L C 0.918 177.827 176.870 0.065 0.000 1.121 142 L CA -0.468 54.394 54.840 0.036 0.000 0.845 142 L CB 0.784 42.840 42.059 -0.005 0.000 1.143 142 L HN 0.065 nan 8.230 nan 0.000 0.452 143 K N 3.819 124.255 120.400 0.060 0.000 2.412 143 K HA 0.160 4.485 4.320 0.008 0.000 0.281 143 K C -0.411 176.258 176.600 0.115 0.000 1.027 143 K CA -0.435 55.902 56.287 0.083 0.000 0.989 143 K CB 0.597 33.132 32.500 0.058 0.000 0.935 143 K HN 0.419 nan 8.250 nan 0.000 0.475 144 Q N 2.152 122.065 119.800 0.188 0.000 2.359 144 Q HA 0.422 4.767 4.340 0.008 0.000 0.275 144 Q C -2.233 173.917 176.000 0.250 0.000 1.082 144 Q CA -2.171 53.783 55.803 0.251 0.000 0.849 144 Q CB 0.910 29.884 28.738 0.395 0.000 1.377 144 Q HN 0.480 nan 8.270 nan 0.000 0.452 145 P HA 0.032 nan 4.420 nan 0.000 0.269 145 P C -0.573 176.895 177.300 0.280 0.000 1.215 145 P CA -0.133 63.083 63.100 0.194 0.000 0.780 145 P CB 0.713 32.503 31.700 0.149 0.000 0.898 146 Q N 0.215 120.136 119.800 0.203 0.000 2.368 146 Q HA 0.371 4.716 4.340 0.008 0.000 0.237 146 Q C 0.997 177.132 176.000 0.224 0.000 0.987 146 Q CA 0.569 56.494 55.803 0.204 0.000 0.896 146 Q CB 0.067 28.864 28.738 0.099 0.000 1.241 146 Q HN 0.828 nan 8.270 nan 0.000 0.485 147 G N 2.004 110.957 108.800 0.255 0.000 2.157 147 G HA2 -0.246 3.718 3.960 0.008 0.000 0.248 147 G HA3 -0.246 3.718 3.960 0.008 0.000 0.248 147 G C -0.070 174.968 174.900 0.230 0.000 0.979 147 G CA 0.129 45.354 45.100 0.207 0.000 0.650 147 G HN 0.522 nan 8.290 nan 0.000 0.529 148 L N 0.598 121.998 121.223 0.296 0.000 2.485 148 L HA 0.326 4.671 4.340 0.008 0.000 0.275 148 L C 0.774 177.826 176.870 0.303 0.000 1.207 148 L CA 0.039 54.969 54.840 0.149 0.000 0.855 148 L CB 0.416 42.388 42.059 -0.146 0.000 1.114 148 L HN -0.026 nan 8.230 nan 0.000 0.485 149 K N 2.265 122.724 120.400 0.098 0.000 2.185 149 K HA 0.280 4.604 4.320 0.008 0.000 0.240 149 K C -0.457 175.868 176.600 -0.458 0.000 0.983 149 K CA -0.825 55.451 56.287 -0.019 0.000 0.873 149 K CB 1.238 33.707 32.500 -0.051 0.000 1.118 149 K HN 0.474 nan 8.250 nan 0.000 0.441 150 E N 0.525 120.170 120.200 -0.925 0.000 2.415 150 E HA -0.042 4.312 4.350 0.008 0.000 0.263 150 E C -0.547 175.654 176.600 -0.665 0.000 0.995 150 E CA 0.613 56.149 56.400 -1.441 0.000 0.915 150 E CB 0.167 29.052 29.700 -1.357 0.000 0.951 150 E HN 0.607 nan 8.360 nan 0.000 0.449 151 S N 1.094 116.531 115.700 -0.439 0.000 2.857 151 S HA -0.270 4.205 4.470 0.008 0.000 0.268 151 S C 0.312 175.040 174.600 0.214 0.000 1.297 151 S CA 1.145 59.327 58.200 -0.030 0.000 1.280 151 S CB -1.299 61.727 63.200 -0.290 0.000 1.562 151 S HN 0.819 nan 8.310 nan 0.000 0.661 152 Q N 1.445 121.240 119.800 -0.010 0.000 2.392 152 Q HA 0.200 4.545 4.340 0.008 0.000 0.262 152 Q C -0.011 175.990 176.000 0.002 0.000 1.003 152 Q CA 0.138 55.969 55.803 0.046 0.000 0.888 152 Q CB 0.445 29.128 28.738 -0.091 0.000 1.260 152 Q HN 0.505 nan 8.270 nan 0.000 0.435 153 E N 2.178 122.361 120.200 -0.028 0.000 2.384 153 E HA 0.034 4.389 4.350 0.008 0.000 0.266 153 E C -0.807 175.628 176.600 -0.275 0.000 1.012 153 E CA -0.075 56.081 56.400 -0.406 0.000 0.901 153 E CB 0.419 29.898 29.700 -0.368 0.000 0.967 153 E HN 0.325 nan 8.360 nan 0.000 0.435 154 F N 3.072 122.915 119.950 -0.180 0.000 2.490 154 F HA 0.065 4.598 4.527 0.009 0.000 0.336 154 F C -1.040 174.709 175.800 -0.084 0.000 1.178 154 F CA -1.726 56.215 58.000 -0.098 0.000 1.301 154 F CB -0.095 38.854 39.000 -0.086 0.000 1.175 154 F HN 0.451 nan 8.300 nan 0.000 0.593 155 P HA -0.156 nan 4.420 nan 0.000 0.216 155 P C -0.362 176.979 177.300 0.069 0.000 1.153 155 P CA 1.740 64.893 63.100 0.088 0.000 0.858 155 P CB 0.240 31.992 31.700 0.086 0.000 0.789 156 E N -2.323 117.924 120.200 0.079 0.000 2.383 156 E HA 0.374 4.729 4.350 0.008 0.000 0.275 156 E C -2.715 173.910 176.600 0.042 0.000 0.918 156 E CA -2.607 53.825 56.400 0.052 0.000 0.764 156 E CB 1.025 30.743 29.700 0.030 0.000 1.252 156 E HN -0.129 nan 8.360 nan 0.000 0.449 157 P HA 0.175 nan 4.420 nan 0.000 0.269 157 P C -0.392 176.850 177.300 -0.095 0.000 1.209 157 P CA 0.090 63.193 63.100 0.005 0.000 0.776 157 P CB 0.289 32.076 31.700 0.146 0.000 0.876 158 I N -0.916 119.510 120.570 -0.240 0.000 2.509 158 I HA 0.496 4.670 4.170 0.008 0.000 0.293 158 I C -0.546 175.467 176.117 -0.173 0.000 1.020 158 I CA -1.361 59.791 61.300 -0.246 0.000 1.088 158 I CB 1.738 39.471 38.000 -0.446 0.000 1.267 158 I HN 0.150 nan 8.210 nan 0.000 0.430 159 F N 5.865 125.689 119.950 -0.210 0.000 2.506 159 F HA 0.374 4.904 4.527 0.005 0.000 0.371 159 F C 0.364 176.011 175.800 -0.255 0.000 1.078 159 F CA 0.185 58.076 58.000 -0.182 0.000 1.195 159 F CB 0.708 39.651 39.000 -0.094 0.000 1.099 159 F HN 0.697 nan 8.300 nan 0.000 0.548 160 T N 6.101 120.226 114.554 -0.715 0.000 3.133 160 T HA 0.403 4.757 4.350 0.008 0.000 0.368 160 T C -2.991 171.219 174.700 -0.817 0.000 1.190 160 T CA -1.972 59.522 62.100 -1.011 0.000 1.282 160 T CB 0.874 68.959 68.868 -1.305 0.000 1.042 160 T HN 0.322 nan 8.240 nan 0.000 0.536 161 P HA 0.386 nan 4.420 nan 0.000 0.274 161 P C -0.208 177.070 177.300 -0.037 0.000 1.246 161 P CA -0.126 62.735 63.100 -0.399 0.000 0.795 161 P CB 1.122 32.552 31.700 -0.450 0.000 1.006 162 S N -0.577 115.116 115.700 -0.012 0.000 2.627 162 S HA 0.623 5.098 4.470 0.008 0.000 0.283 162 S C -0.713 173.886 174.600 -0.002 0.000 1.127 162 S CA -0.574 57.630 58.200 0.008 0.000 0.863 162 S CB 1.122 64.334 63.200 0.020 0.000 1.121 162 S HN 0.311 nan 8.310 nan 0.000 0.479 163 T N 1.865 116.415 114.554 -0.008 0.000 2.797 163 T HA 0.493 4.848 4.350 0.008 0.000 0.279 163 T C -0.273 174.426 174.700 -0.002 0.000 0.991 163 T CA -0.536 61.564 62.100 0.000 0.000 0.979 163 T CB 1.227 70.094 68.868 -0.001 0.000 0.943 163 T HN 0.719 nan 8.240 nan 0.000 0.444 164 K N 2.519 122.921 120.400 0.004 0.000 2.436 164 K HA 0.427 4.751 4.320 0.008 0.000 0.275 164 K C 0.326 176.926 176.600 0.000 0.000 0.999 164 K CA -0.208 56.081 56.287 0.003 0.000 0.980 164 K CB 0.163 32.668 32.500 0.008 0.000 0.919 164 K HN 0.715 nan 8.250 nan 0.000 0.484 165 A N 2.930 125.749 122.820 -0.002 0.000 2.567 165 A HA 0.413 4.738 4.320 0.008 0.000 0.240 165 A C 0.307 177.890 177.584 -0.001 0.000 1.053 165 A CA 1.005 53.040 52.037 -0.003 0.000 0.755 165 A CB -0.779 18.220 19.000 -0.002 0.000 0.978 165 A HN 0.938 nan 8.150 nan 0.000 0.507 171 D N 0.957 121.354 120.400 -0.006 0.000 2.449 171 D HA 0.277 4.921 4.640 0.008 0.000 0.236 171 D C -0.184 176.101 176.300 -0.025 0.000 1.149 171 D CA 0.702 54.695 54.000 -0.012 0.000 0.878 171 D CB 0.760 41.554 40.800 -0.009 0.000 1.198 171 D HN 0.559 nan 8.370 nan 0.000 0.446 172 E N 1.168 121.348 120.200 -0.034 0.000 2.145 172 E HA 0.207 4.562 4.350 0.008 0.000 0.270 172 E C -0.559 175.985 176.600 -0.095 0.000 0.906 172 E CA -0.873 55.491 56.400 -0.059 0.000 0.761 172 E CB 0.997 30.669 29.700 -0.047 0.000 1.116 172 E HN 0.216 nan 8.360 nan 0.000 0.408 173 N N 3.291 121.881 118.700 -0.184 0.000 2.483 173 N HA 0.179 4.923 4.740 0.008 0.000 0.264 173 N C -0.263 175.077 175.510 -0.284 0.000 1.197 173 N CA 0.295 53.115 53.050 -0.384 0.000 0.927 173 N CB 0.369 38.325 38.487 -0.886 0.000 1.065 173 N HN 0.453 nan 8.380 nan 0.000 0.461 174 I N -2.353 118.147 120.570 -0.117 0.000 3.042 174 I HA 0.585 4.759 4.170 0.008 0.000 0.310 174 I C 0.372 176.509 176.117 0.034 0.000 1.117 174 I CA -1.177 60.097 61.300 -0.042 0.000 1.003 174 I CB 1.937 39.920 38.000 -0.028 0.000 1.228 174 I HN 0.333 nan 8.210 nan 0.000 0.443 175 S N 1.624 117.324 115.700 0.001 0.000 2.614 175 S HA 0.456 4.931 4.470 0.008 0.000 0.265 175 S C -1.933 172.639 174.600 -0.046 0.000 1.303 175 S CA -0.887 57.309 58.200 -0.007 0.000 1.000 175 S CB 0.874 64.079 63.200 0.007 0.000 0.935 175 S HN 0.610 nan 8.310 nan 0.000 0.551 176 P HA -0.074 nan 4.420 nan 0.000 0.216 176 P C 1.557 178.921 177.300 0.107 0.000 1.150 176 P CA 1.955 65.100 63.100 0.075 0.000 0.843 176 P CB -0.263 31.533 31.700 0.161 0.000 0.787 177 A N -0.350 122.506 122.820 0.061 0.000 1.902 177 A HA -0.273 4.051 4.320 0.008 0.000 0.217 177 A C 2.429 180.041 177.584 0.048 0.000 1.181 177 A CA 2.049 54.118 52.037 0.053 0.000 0.623 177 A CB -1.454 17.567 19.000 0.035 0.000 0.818 177 A HN 0.145 nan 8.150 nan 0.000 0.443 178 Q N -0.046 119.775 119.800 0.035 0.000 2.084 178 Q HA -0.022 4.323 4.340 0.008 0.000 0.202 178 Q C 2.012 178.040 176.000 0.047 0.000 0.978 178 Q CA 2.145 57.965 55.803 0.029 0.000 0.844 178 Q CB -0.644 28.101 28.738 0.012 0.000 0.898 178 Q HN 0.543 nan 8.270 nan 0.000 0.426 179 A N 0.432 123.293 122.820 0.069 0.000 1.908 179 A HA -0.127 4.197 4.320 0.008 0.000 0.218 179 A C 2.313 179.965 177.584 0.113 0.000 1.181 179 A CA 2.041 54.148 52.037 0.116 0.000 0.627 179 A CB -1.253 17.883 19.000 0.226 0.000 0.818 179 A HN 0.557 nan 8.150 nan 0.000 0.445 180 A N -0.406 122.478 122.820 0.106 0.000 1.933 180 A HA -0.133 4.191 4.320 0.008 0.000 0.218 180 A C 1.949 179.566 177.584 0.054 0.000 1.175 180 A CA 2.100 54.183 52.037 0.076 0.000 0.628 180 A CB -0.449 18.591 19.000 0.067 0.000 0.814 180 A HN 0.580 nan 8.150 nan 0.000 0.444 181 E N 0.281 120.509 120.200 0.047 0.000 2.110 181 E HA -0.134 4.221 4.350 0.008 0.000 0.193 181 E C 1.785 178.406 176.600 0.036 0.000 0.988 181 E CA 1.347 57.768 56.400 0.035 0.000 0.804 181 E CB -0.371 29.346 29.700 0.029 0.000 0.745 181 E HN 0.614 nan 8.360 nan 0.000 0.458 182 L N -0.448 120.801 121.223 0.044 0.000 2.072 182 L HA -0.053 4.291 4.340 0.008 0.000 0.205 182 L C 2.153 179.051 176.870 0.047 0.000 1.079 182 L CA 1.319 56.185 54.840 0.043 0.000 0.752 182 L CB -0.147 41.941 42.059 0.047 0.000 0.906 182 L HN 0.254 nan 8.230 nan 0.000 0.436 183 V N -4.139 115.808 119.914 0.056 0.000 3.432 183 V HA 0.625 4.749 4.120 0.008 0.000 0.298 183 V C 0.451 176.572 176.094 0.044 0.000 1.464 183 V CA 0.071 62.403 62.300 0.054 0.000 1.046 183 V CB -0.053 31.812 31.823 0.070 0.000 0.887 183 V HN 0.374 nan 8.190 nan 0.000 0.441 184 G N 0.594 109.418 108.800 0.041 0.000 2.770 184 G HA2 -0.118 3.846 3.960 0.008 0.000 0.686 184 G HA3 -0.118 3.846 3.960 0.008 0.000 0.686 184 G C -0.163 174.755 174.900 0.031 0.000 1.180 184 G CA 0.129 45.247 45.100 0.030 0.000 0.767 184 G HN 0.342 nan 8.290 nan 0.000 0.646 185 E N 0.050 120.264 120.200 0.024 0.000 2.051 185 E HA -0.088 4.267 4.350 0.008 0.000 0.192 185 E C 1.913 178.519 176.600 0.010 0.000 0.991 185 E CA 1.772 58.185 56.400 0.022 0.000 0.799 185 E CB 0.065 29.776 29.700 0.019 0.000 0.748 185 E HN 0.534 nan 8.360 nan 0.000 0.449 186 D N -0.112 120.290 120.400 0.002 0.000 2.097 186 D HA -0.135 4.510 4.640 0.008 0.000 0.197 186 D C 1.870 178.159 176.300 -0.018 0.000 0.984 186 D CA 0.534 54.528 54.000 -0.010 0.000 0.826 186 D CB -0.218 40.574 40.800 -0.012 0.000 0.973 186 D HN 0.107 nan 8.370 nan 0.000 0.460 187 L N 1.052 122.271 121.223 -0.007 0.000 2.017 187 L HA -0.159 4.186 4.340 0.008 0.000 0.208 187 L C 2.294 179.157 176.870 -0.012 0.000 1.073 187 L CA 1.955 56.790 54.840 -0.008 0.000 0.745 187 L CB -0.985 41.081 42.059 0.011 0.000 0.894 187 L HN 0.059 nan 8.230 nan 0.000 0.432 188 S N -0.610 115.094 115.700 0.007 0.000 2.383 188 S HA -0.296 4.178 4.470 0.008 0.000 0.229 188 S C 2.241 176.776 174.600 -0.108 0.000 1.030 188 S CA 1.335 59.534 58.200 -0.001 0.000 1.002 188 S CB -0.770 62.482 63.200 0.086 0.000 0.829 188 S HN 0.591 nan 8.310 nan 0.000 0.467 189 R N 1.261 121.719 120.500 -0.071 0.000 2.075 189 R HA 0.017 4.361 4.340 0.008 0.000 0.232 189 R C 2.679 178.898 176.300 -0.136 0.000 1.126 189 R CA 1.164 57.204 56.100 -0.100 0.000 0.963 189 R CB -0.199 30.073 30.300 -0.048 0.000 0.858 189 R HN 0.433 nan 8.270 nan 0.000 0.435 190 R N -0.198 120.240 120.500 -0.104 0.000 2.073 190 R HA -0.101 4.243 4.340 0.008 0.000 0.234 190 R C 2.333 178.556 176.300 -0.129 0.000 1.134 190 R CA 1.681 57.717 56.100 -0.108 0.000 0.952 190 R CB -0.417 29.829 30.300 -0.091 0.000 0.850 190 R HN 0.092 nan 8.270 nan 0.000 0.433 191 V N 1.042 120.892 119.914 -0.106 0.000 2.295 191 V HA -0.277 3.848 4.120 0.008 0.000 0.246 191 V C 2.449 178.447 176.094 -0.160 0.000 1.049 191 V CA 2.027 64.326 62.300 -0.001 0.000 1.024 191 V CB -0.761 31.103 31.823 0.068 0.000 0.648 191 V HN 0.450 nan 8.190 nan 0.000 0.447 192 A N -0.448 122.037 122.820 -0.557 0.000 1.883 192 A HA -0.273 4.052 4.320 0.008 0.000 0.217 192 A C 2.180 179.593 177.584 -0.285 0.000 1.186 192 A CA 2.082 53.617 52.037 -0.835 0.000 0.624 192 A CB -0.528 17.867 19.000 -1.008 0.000 0.822 192 A HN 0.636 nan 8.150 nan 0.000 0.444 193 E N -0.893 119.192 120.200 -0.192 0.000 2.077 193 E HA -0.173 4.181 4.350 0.008 0.000 0.193 193 E C 1.983 178.541 176.600 -0.070 0.000 0.989 193 E CA 1.165 57.505 56.400 -0.099 0.000 0.800 193 E CB -0.263 29.384 29.700 -0.089 0.000 0.746 193 E HN 0.499 nan 8.360 nan 0.000 0.452 194 L N 1.141 122.308 121.223 -0.094 0.000 2.017 194 L HA -0.129 4.216 4.340 0.008 0.000 0.208 194 L C 2.244 179.091 176.870 -0.038 0.000 1.073 194 L CA 2.106 56.876 54.840 -0.116 0.000 0.745 194 L CB -0.689 41.218 42.059 -0.254 0.000 0.894 194 L HN 0.024 nan 8.230 nan 0.000 0.432 195 A N -1.145 121.733 122.820 0.096 0.000 1.902 195 A HA -0.155 4.169 4.320 0.008 0.000 0.217 195 A C 2.275 180.001 177.584 0.237 0.000 1.181 195 A CA 2.044 54.198 52.037 0.195 0.000 0.623 195 A CB -1.151 18.025 19.000 0.293 0.000 0.818 195 A HN 0.324 nan 8.150 nan 0.000 0.443 196 V N 0.046 120.051 119.914 0.152 0.000 2.343 196 V HA -0.276 3.849 4.120 0.008 0.000 0.247 196 V C 2.453 178.657 176.094 0.183 0.000 1.051 196 V CA 2.399 64.806 62.300 0.178 0.000 1.036 196 V CB -0.653 31.227 31.823 0.094 0.000 0.654 196 V HN 0.562 nan 8.190 nan 0.000 0.451 197 K N -0.209 120.245 120.400 0.091 0.000 2.057 197 K HA -0.085 4.239 4.320 0.008 0.000 0.206 197 K C 2.079 178.725 176.600 0.078 0.000 1.050 197 K CA 1.274 57.598 56.287 0.062 0.000 0.935 197 K CB -0.279 32.221 32.500 -0.000 0.000 0.715 197 K HN 0.358 nan 8.250 nan 0.000 0.439 198 L N -0.229 121.033 121.223 0.066 0.000 2.017 198 L HA -0.213 4.132 4.340 0.008 0.000 0.208 198 L C 2.514 179.513 176.870 0.215 0.000 1.073 198 L CA 1.328 56.213 54.840 0.074 0.000 0.745 198 L CB -0.643 41.349 42.059 -0.112 0.000 0.894 198 L HN 0.185 nan 8.230 nan 0.000 0.432 199 Y N 0.824 121.274 120.300 0.251 0.000 2.097 199 Y HA -0.316 4.240 4.550 0.009 0.000 0.282 199 Y C 2.829 178.796 175.900 0.111 0.000 1.152 199 Y CA 2.001 60.225 58.100 0.206 0.000 1.136 199 Y CB -0.319 38.260 38.460 0.199 0.000 0.975 199 Y HN 0.043 nan 8.280 nan 0.000 0.498 200 S N 0.252 115.990 115.700 0.064 0.000 2.370 200 S HA -0.239 4.236 4.470 0.008 0.000 0.226 200 S C 2.009 176.579 174.600 -0.050 0.000 1.033 200 S CA 1.617 59.791 58.200 -0.044 0.000 1.011 200 S CB -0.412 62.842 63.200 0.090 0.000 0.852 200 S HN 0.493 nan 8.310 nan 0.000 0.457 201 K N 0.361 120.786 120.400 0.041 0.000 2.057 201 K HA -0.115 4.210 4.320 0.008 0.000 0.207 201 K C 2.090 178.827 176.600 0.228 0.000 1.049 201 K CA 1.661 58.027 56.287 0.132 0.000 0.931 201 K CB -0.296 32.284 32.500 0.133 0.000 0.714 201 K HN 0.378 nan 8.250 nan 0.000 0.440 202 C N 1.142 120.514 119.300 0.120 0.000 2.467 202 C HA 0.046 4.511 4.460 0.008 0.000 0.279 202 C C 2.533 177.489 174.990 -0.055 0.000 1.347 202 C CA 0.247 59.301 59.018 0.061 0.000 1.748 202 C CB -0.396 27.125 27.740 -0.365 0.000 1.977 202 C HN 0.523 nan 8.230 nan 0.000 0.501 203 K N 1.461 121.676 120.400 -0.308 0.000 2.057 203 K HA -0.166 4.159 4.320 0.008 0.000 0.207 203 K C 1.320 177.847 176.600 -0.121 0.000 1.049 203 K CA 1.870 57.944 56.287 -0.356 0.000 0.931 203 K CB -0.507 31.552 32.500 -0.735 0.000 0.714 203 K HN 0.383 nan 8.250 nan 0.000 0.440 204 D N -0.323 120.056 120.400 -0.035 0.000 2.097 204 D HA -0.166 4.479 4.640 0.008 0.000 0.197 204 D C 1.813 178.164 176.300 0.085 0.000 0.984 204 D CA 0.995 55.016 54.000 0.035 0.000 0.826 204 D CB -0.493 40.351 40.800 0.072 0.000 0.973 204 D HN 0.286 nan 8.370 nan 0.000 0.460 205 Y N 1.597 121.934 120.300 0.061 0.000 2.145 205 Y HA -0.206 4.349 4.550 0.008 0.000 0.286 205 Y C 2.238 178.133 175.900 -0.009 0.000 1.145 205 Y CA 2.021 60.163 58.100 0.070 0.000 1.148 205 Y CB -0.363 38.172 38.460 0.125 0.000 0.981 205 Y HN -0.051 nan 8.280 nan 0.000 0.507 206 A N 0.352 123.174 122.820 0.003 0.000 1.933 206 A HA -0.200 4.125 4.320 0.008 0.000 0.218 206 A C 2.301 179.735 177.584 -0.250 0.000 1.175 206 A CA 1.824 53.757 52.037 -0.174 0.000 0.628 206 A CB -0.765 18.178 19.000 -0.094 0.000 0.814 206 A HN 0.549 nan 8.150 nan 0.000 0.444 207 K N -0.481 119.813 120.400 -0.176 0.000 2.097 207 K HA -0.170 4.155 4.320 0.008 0.000 0.206 207 K C 2.003 178.514 176.600 -0.147 0.000 1.049 207 K CA 1.391 57.588 56.287 -0.151 0.000 0.933 207 K CB -0.099 32.345 32.500 -0.093 0.000 0.717 207 K HN 0.415 nan 8.250 nan 0.000 0.442 208 E N 0.801 120.904 120.200 -0.163 0.000 2.268 208 E HA -0.152 4.203 4.350 0.008 0.000 0.195 208 E C 1.129 177.602 176.600 -0.211 0.000 0.995 208 E CA 0.931 57.236 56.400 -0.157 0.000 0.836 208 E CB 0.269 29.890 29.700 -0.132 0.000 0.763 208 E HN 0.157 nan 8.360 nan 0.000 0.491 209 K N -0.856 119.356 120.400 -0.314 0.000 2.459 209 K HA 0.063 4.388 4.320 0.008 0.000 0.193 209 K C 1.218 177.704 176.600 -0.191 0.000 1.030 209 K CA 0.775 56.886 56.287 -0.293 0.000 1.026 209 K CB 0.503 32.748 32.500 -0.425 0.000 0.809 209 K HN 0.249 nan 8.250 nan 0.000 0.504 210 G N 1.266 109.967 108.800 -0.165 0.000 2.154 210 G HA2 -0.186 3.779 3.960 0.008 0.000 0.186 210 G HA3 -0.186 3.779 3.960 0.008 0.000 0.186 210 G C -0.033 174.797 174.900 -0.116 0.000 1.000 210 G CA -0.403 44.636 45.100 -0.101 0.000 0.664 210 G HN 0.223 nan 8.290 nan 0.000 0.513 211 I N 1.243 121.679 120.570 -0.224 0.000 2.436 211 I HA 0.466 4.640 4.170 0.008 0.000 0.289 211 I C 0.239 176.157 176.117 -0.332 0.000 1.010 211 I CA -1.099 60.004 61.300 -0.329 0.000 1.098 211 I CB 1.823 39.458 38.000 -0.608 0.000 1.266 211 I HN -0.050 nan 8.210 nan 0.000 0.434 212 I N 6.990 127.399 120.570 -0.269 0.000 2.337 212 I HA 0.262 4.437 4.170 0.008 0.000 0.291 212 I C -0.015 175.830 176.117 -0.453 0.000 1.046 212 I CA -0.257 60.841 61.300 -0.337 0.000 1.324 212 I CB 0.697 38.480 38.000 -0.362 0.000 1.409 212 I HN 0.363 nan 8.210 nan 0.000 0.494 213 I N 6.683 126.995 120.570 -0.430 0.000 2.269 213 I HA 0.171 4.345 4.170 0.008 0.000 0.293 213 I C 1.365 177.342 176.117 -0.233 0.000 1.106 213 I CA -0.042 61.044 61.300 -0.357 0.000 1.248 213 I CB 1.241 39.063 38.000 -0.295 0.000 1.444 213 I HN 0.731 nan 8.210 nan 0.000 0.497 214 A N 5.278 127.762 122.820 -0.559 0.000 1.969 214 A HA -0.087 4.238 4.320 0.008 0.000 0.218 214 A C 0.435 177.968 177.584 -0.085 0.000 1.169 214 A CA 1.427 53.106 52.037 -0.596 0.000 0.635 214 A CB -0.370 17.748 19.000 -1.470 0.000 0.810 214 A HN 0.842 nan 8.150 nan 0.000 0.445 215 D N -5.388 114.941 120.400 -0.118 0.000 2.653 215 D HA 0.548 5.193 4.640 0.008 0.000 0.258 215 D C -0.622 175.602 176.300 -0.127 0.000 1.252 215 D CA -0.127 53.778 54.000 -0.159 0.000 0.777 215 D CB 0.892 41.602 40.800 -0.150 0.000 1.339 215 D HN -0.061 nan 8.370 nan 0.000 0.422 216 T N -1.094 113.316 114.554 -0.239 0.000 2.840 216 T HA 0.516 4.871 4.350 0.008 0.000 0.317 216 T C -2.002 172.434 174.700 -0.440 0.000 1.401 216 T CA -0.904 61.007 62.100 -0.315 0.000 1.028 216 T CB 1.463 70.104 68.868 -0.378 0.000 1.317 216 T HN 0.579 nan 8.240 nan 0.000 0.495 217 K N 3.028 123.170 120.400 -0.431 0.000 2.394 217 K HA 0.600 4.925 4.320 0.008 0.000 0.260 217 K C -1.379 174.995 176.600 -0.377 0.000 0.967 217 K CA -0.562 55.526 56.287 -0.331 0.000 0.855 217 K CB 0.565 32.964 32.500 -0.168 0.000 1.101 217 K HN 0.379 nan 8.250 nan 0.000 0.433 218 F N 1.572 121.422 119.950 -0.167 0.000 2.440 218 F HA 0.390 4.921 4.527 0.006 0.000 0.328 218 F C 0.400 176.017 175.800 -0.305 0.000 1.070 218 F CA -0.690 57.169 58.000 -0.234 0.000 1.011 218 F CB 1.486 40.240 39.000 -0.410 0.000 1.226 218 F HN 0.456 nan 8.300 nan 0.000 0.491 219 E N 1.424 121.643 120.200 0.032 0.000 2.234 219 E HA 0.463 4.817 4.350 0.008 0.000 0.266 219 E C -1.786 174.922 176.600 0.180 0.000 0.877 219 E CA -0.536 55.873 56.400 0.015 0.000 0.758 219 E CB 1.183 30.941 29.700 0.096 0.000 1.170 219 E HN 0.288 nan 8.360 nan 0.000 0.415 220 F N 0.955 120.942 119.950 0.063 0.000 2.538 220 F HA 0.678 5.209 4.527 0.007 0.000 0.325 220 F C 0.835 176.642 175.800 0.012 0.000 1.066 220 F CA -0.890 57.112 58.000 0.005 0.000 0.946 220 F CB 1.909 40.895 39.000 -0.024 0.000 1.199 220 F HN 0.504 nan 8.300 nan 0.000 0.473 221 G N 0.402 109.297 108.800 0.159 0.000 3.013 221 G HA2 0.720 4.684 3.960 0.008 0.000 0.278 221 G HA3 0.720 4.684 3.960 0.008 0.000 0.278 221 G C -1.941 172.951 174.900 -0.013 0.000 1.353 221 G CA -0.814 44.339 45.100 0.088 0.000 1.043 221 G HN 0.621 nan 8.290 nan 0.000 0.523 222 I N 0.293 120.855 120.570 -0.013 0.000 2.497 222 I HA 0.309 4.484 4.170 0.008 0.000 0.284 222 I C -1.564 174.528 176.117 -0.041 0.000 1.060 222 I CA -0.732 60.536 61.300 -0.053 0.000 1.071 222 I CB 1.985 39.978 38.000 -0.013 0.000 1.216 222 I HN 0.370 nan 8.210 nan 0.000 0.442 223 D N 6.616 126.947 120.400 -0.116 0.000 2.365 223 D HA 0.121 4.765 4.640 0.008 0.000 0.237 223 D C 0.773 177.066 176.300 -0.012 0.000 1.190 223 D CA 0.194 54.176 54.000 -0.031 0.000 0.867 223 D CB 1.013 41.742 40.800 -0.118 0.000 1.050 223 D HN 0.558 nan 8.370 nan 0.000 0.491 224 E N 2.736 122.950 120.200 0.024 0.000 2.285 224 E HA -0.099 4.256 4.350 0.008 0.000 0.194 224 E C 1.326 177.923 176.600 -0.004 0.000 0.997 224 E CA 0.352 56.755 56.400 0.005 0.000 0.845 224 E CB 0.361 30.070 29.700 0.016 0.000 0.782 224 E HN 0.518 nan 8.360 nan 0.000 0.491 225 K N 0.334 120.733 120.400 -0.001 0.000 2.103 225 K HA -0.111 4.214 4.320 0.008 0.000 0.207 225 K C 2.037 178.622 176.600 -0.025 0.000 1.048 225 K CA 1.781 58.060 56.287 -0.013 0.000 0.930 225 K CB 0.070 32.562 32.500 -0.014 0.000 0.716 225 K HN 0.170 nan 8.250 nan 0.000 0.444 226 T N -3.281 111.252 114.554 -0.036 0.000 3.003 226 T HA 0.074 4.428 4.350 0.008 0.000 0.261 226 T C 0.413 175.080 174.700 -0.055 0.000 1.003 226 T CA -0.371 61.701 62.100 -0.048 0.000 0.917 226 T CB 0.187 69.019 68.868 -0.060 0.000 1.084 226 T HN 0.096 nan 8.240 nan 0.000 0.522 227 N N 2.013 120.681 118.700 -0.053 0.000 2.740 227 N HA -0.141 4.603 4.740 0.008 0.000 0.248 227 N C -1.213 174.247 175.510 -0.084 0.000 1.062 227 N CA 0.697 53.712 53.050 -0.059 0.000 0.704 227 N CB -1.022 37.436 38.487 -0.048 0.000 0.968 227 N HN 0.768 nan 8.380 nan 0.000 0.547 228 E N 0.388 120.524 120.200 -0.108 0.000 2.179 228 E HA 0.403 4.758 4.350 0.008 0.000 0.275 228 E C 0.545 177.034 176.600 -0.185 0.000 0.945 228 E CA -0.717 55.596 56.400 -0.145 0.000 0.792 228 E CB 1.303 30.913 29.700 -0.150 0.000 1.125 228 E HN 0.234 nan 8.360 nan 0.000 0.397 229 I N 3.464 123.903 120.570 -0.219 0.000 2.710 229 I HA -0.013 4.162 4.170 0.008 0.000 0.286 229 I C -0.073 175.835 176.117 -0.348 0.000 1.181 229 I CA 0.263 61.389 61.300 -0.290 0.000 1.430 229 I CB 0.267 38.031 38.000 -0.393 0.000 1.367 229 I HN 0.326 nan 8.210 nan 0.000 0.577 230 I N 7.183 127.558 120.570 -0.324 0.000 2.406 230 I HA 0.298 4.472 4.170 0.008 0.000 0.290 230 I C -0.022 175.977 176.117 -0.197 0.000 0.999 230 I CA -0.559 60.562 61.300 -0.298 0.000 1.124 230 I CB 1.572 39.316 38.000 -0.427 0.000 1.289 230 I HN 0.447 nan 8.210 nan 0.000 0.441 231 L N 6.999 128.130 121.223 -0.153 0.000 2.410 231 L HA 0.348 4.693 4.340 0.008 0.000 0.273 231 L C 0.031 176.926 176.870 0.042 0.000 1.144 231 L CA -0.097 54.784 54.840 0.068 0.000 0.863 231 L CB 1.056 43.205 42.059 0.150 0.000 1.140 231 L HN 0.510 nan 8.230 nan 0.000 0.463 232 V N 0.723 120.662 119.914 0.041 0.000 3.158 232 V HA 0.689 4.813 4.120 0.008 0.000 0.311 232 V C -0.192 175.802 176.094 -0.168 0.000 1.181 232 V CA -0.624 61.414 62.300 -0.437 0.000 1.054 232 V CB 1.716 33.407 31.823 -0.221 0.000 1.085 232 V HN 0.926 nan 8.190 nan 0.000 0.446 233 D N 0.354 120.592 120.400 -0.269 0.000 3.369 233 D HA -0.176 4.469 4.640 0.008 0.000 0.217 233 D C -0.254 176.264 176.300 0.363 0.000 1.532 233 D CA 1.936 56.169 54.000 0.387 0.000 1.126 233 D CB -0.626 40.387 40.800 0.355 0.000 0.683 233 D HN 1.068 nan 8.370 nan 0.000 0.827 234 E N -1.818 118.538 120.200 0.260 0.000 2.440 234 E HA 0.768 5.123 4.350 0.008 0.000 0.263 234 E C -1.063 175.580 176.600 0.072 0.000 0.938 234 E CA -0.563 55.934 56.400 0.163 0.000 0.831 234 E CB 1.895 31.739 29.700 0.241 0.000 1.456 234 E HN 0.322 nan 8.360 nan 0.000 0.427 235 V N 2.013 121.919 119.914 -0.013 0.000 2.525 235 V HA 0.311 4.436 4.120 0.008 0.000 0.299 235 V C -0.284 175.764 176.094 -0.077 0.000 1.034 235 V CA -0.814 61.444 62.300 -0.069 0.000 0.863 235 V CB 1.148 32.823 31.823 -0.247 0.000 0.999 235 V HN 0.691 nan 8.190 nan 0.000 0.423 236 L N 3.502 124.605 121.223 -0.201 0.000 3.879 236 L HA -0.185 4.160 4.340 0.008 0.000 0.481 236 L C 0.663 177.640 176.870 0.178 0.000 1.232 236 L CA 1.052 55.739 54.840 -0.256 0.000 0.736 236 L CB -1.225 40.205 42.059 -1.048 0.000 1.511 236 L HN 1.011 nan 8.230 nan 0.000 0.830 237 T N -4.212 110.389 114.554 0.078 0.000 2.940 237 T HA 0.642 4.997 4.350 0.008 0.000 0.288 237 T C -1.955 172.486 174.700 -0.433 0.000 1.045 237 T CA -1.666 60.425 62.100 -0.014 0.000 1.018 237 T CB 2.173 71.040 68.868 -0.001 0.000 1.151 237 T HN -0.129 nan 8.240 nan 0.000 0.529 238 P HA 0.107 nan 4.420 nan 0.000 0.230 238 P C 0.539 177.658 177.300 -0.301 0.000 1.158 238 P CA 0.609 63.205 63.100 -0.840 0.000 0.769 238 P CB 0.043 31.379 31.700 -0.606 0.000 0.807 239 D N -0.993 119.304 120.400 -0.171 0.000 2.213 239 D HA -0.054 4.591 4.640 0.008 0.000 0.205 239 D C 1.765 178.009 176.300 -0.093 0.000 0.961 239 D CA 1.245 55.190 54.000 -0.091 0.000 0.853 239 D CB -0.253 40.511 40.800 -0.060 0.000 0.967 239 D HN 0.206 nan 8.370 nan 0.000 0.496 240 S N -1.373 114.260 115.700 -0.111 0.000 2.556 240 S HA 0.268 4.743 4.470 0.008 0.000 0.216 240 S C 0.555 175.074 174.600 -0.134 0.000 0.970 240 S CA -0.399 57.736 58.200 -0.108 0.000 0.912 240 S CB 0.521 63.660 63.200 -0.101 0.000 0.790 240 S HN -0.108 nan 8.310 nan 0.000 0.504 241 S N 0.410 116.034 115.700 -0.127 0.000 2.607 241 S HA 0.511 4.986 4.470 0.008 0.000 0.273 241 S C -1.064 173.501 174.600 -0.058 0.000 1.148 241 S CA -0.976 57.181 58.200 -0.071 0.000 0.833 241 S CB 1.560 64.817 63.200 0.094 0.000 1.130 241 S HN 0.270 nan 8.310 nan 0.000 0.470 242 R N 0.961 121.424 120.500 -0.060 0.000 2.204 242 R HA 0.418 4.763 4.340 0.008 0.000 0.341 242 R C -1.442 174.795 176.300 -0.105 0.000 1.035 242 R CA -0.242 55.780 56.100 -0.129 0.000 0.887 242 R CB 0.260 30.396 30.300 -0.273 0.000 1.114 242 R HN 0.380 nan 8.270 nan 0.000 0.473 243 F N 3.022 122.828 119.950 -0.241 0.000 2.404 243 F HA 0.397 4.928 4.527 0.007 0.000 0.339 243 F C -0.048 175.767 175.800 0.025 0.000 1.105 243 F CA -0.921 56.952 58.000 -0.211 0.000 1.087 243 F CB 0.887 39.785 39.000 -0.170 0.000 1.143 243 F HN 0.306 nan 8.300 nan 0.000 0.491 244 W N 1.140 122.466 121.300 0.043 0.000 2.864 244 W HA 0.268 4.933 4.660 0.008 0.000 0.343 244 W C -0.329 176.228 176.519 0.063 0.000 1.109 244 W CA -1.430 55.954 57.345 0.065 0.000 1.192 244 W CB 1.015 30.456 29.460 -0.031 0.000 1.426 244 W HN 0.277 nan 8.180 nan 0.000 0.529 245 N N 0.379 119.325 118.700 0.411 0.000 2.452 245 N HA 0.212 4.957 4.740 0.008 0.000 0.266 245 N C 1.225 176.832 175.510 0.162 0.000 1.175 245 N CA 0.716 53.941 53.050 0.292 0.000 0.945 245 N CB 1.250 39.879 38.487 0.237 0.000 1.063 245 N HN 0.579 nan 8.380 nan 0.000 0.472 246 G N 2.583 111.432 108.800 0.082 0.000 2.408 246 G HA2 -0.188 3.777 3.960 0.008 0.000 0.217 246 G HA3 -0.188 3.777 3.960 0.008 0.000 0.217 246 G C 1.252 176.199 174.900 0.078 0.000 1.150 246 G CA 0.795 45.917 45.100 0.037 0.000 0.776 246 G HN 0.683 nan 8.290 nan 0.000 0.542 247 A N 0.655 123.514 122.820 0.065 0.000 1.969 247 A HA 0.109 4.434 4.320 0.008 0.000 0.218 247 A C 2.392 180.012 177.584 0.061 0.000 1.169 247 A CA 1.952 54.022 52.037 0.055 0.000 0.635 247 A CB -0.199 18.823 19.000 0.035 0.000 0.810 247 A HN 0.283 nan 8.150 nan 0.000 0.445 248 S N -1.520 114.219 115.700 0.065 0.000 2.577 248 S HA 0.161 4.636 4.470 0.008 0.000 0.219 248 S C 0.178 174.793 174.600 0.025 0.000 0.962 248 S CA -0.570 57.647 58.200 0.029 0.000 0.921 248 S CB -0.375 62.827 63.200 0.005 0.000 0.789 248 S HN 0.533 nan 8.310 nan 0.000 0.497 249 Y N 3.724 123.981 120.300 -0.071 0.000 2.717 249 Y HA 0.250 4.804 4.550 0.007 0.000 0.330 249 Y C 0.169 176.001 175.900 -0.112 0.000 1.217 249 Y CA -0.128 57.903 58.100 -0.115 0.000 1.506 249 Y CB 0.165 38.599 38.460 -0.043 0.000 1.268 249 Y HN -0.011 nan 8.280 nan 0.000 0.561 250 K N 5.656 125.633 120.400 -0.704 0.000 2.619 250 K HA 0.459 4.784 4.320 0.008 0.000 0.251 250 K C -1.777 174.405 176.600 -0.698 0.000 0.987 250 K CA -0.692 55.221 56.287 -0.624 0.000 0.844 250 K CB 1.236 33.543 32.500 -0.323 0.000 1.237 250 K HN 0.530 nan 8.250 nan 0.000 0.447 251 V N 2.363 121.880 119.914 -0.661 0.000 3.051 251 V HA 0.332 4.456 4.120 0.008 0.000 0.306 251 V C 1.377 177.278 176.094 -0.322 0.000 1.083 251 V CA 1.425 63.447 62.300 -0.464 0.000 1.104 251 V CB 1.195 32.831 31.823 -0.312 0.000 1.027 251 V HN 1.113 nan 8.190 nan 0.000 0.483 252 G N 2.287 110.903 108.800 -0.306 0.000 2.157 252 G HA2 -0.155 3.810 3.960 0.008 0.000 0.239 252 G HA3 -0.155 3.810 3.960 0.008 0.000 0.239 252 G C -0.065 174.697 174.900 -0.230 0.000 0.982 252 G CA 0.326 45.289 45.100 -0.229 0.000 0.650 252 G HN 1.032 nan 8.290 nan 0.000 0.527 253 E N -0.699 119.319 120.200 -0.304 0.000 2.437 253 E HA 0.632 4.987 4.350 0.008 0.000 0.280 253 E C 0.022 176.425 176.600 -0.329 0.000 1.044 253 E CA -0.407 55.837 56.400 -0.259 0.000 0.826 253 E CB 0.534 30.112 29.700 -0.204 0.000 1.358 253 E HN 0.763 nan 8.360 nan 0.000 0.459 254 S N 0.970 116.522 115.700 -0.247 0.000 2.579 254 S HA 0.159 4.633 4.470 0.008 0.000 0.275 254 S C -0.017 174.378 174.600 -0.341 0.000 1.345 254 S CA -0.703 57.347 58.200 -0.250 0.000 1.031 254 S CB 0.693 63.822 63.200 -0.118 0.000 0.892 254 S HN 0.456 nan 8.310 nan 0.000 0.529 255 Q N 1.415 120.918 119.800 -0.494 0.000 2.235 255 Q HA 0.414 4.759 4.340 0.008 0.000 0.256 255 Q C -0.771 175.073 176.000 -0.261 0.000 0.951 255 Q CA -0.695 54.759 55.803 -0.582 0.000 0.890 255 Q CB 0.779 28.680 28.738 -1.395 0.000 1.279 255 Q HN 0.676 nan 8.270 nan 0.000 0.444 256 D N 0.976 121.295 120.400 -0.135 0.000 2.423 256 D HA -0.029 4.616 4.640 0.008 0.000 0.238 256 D C 0.081 176.461 176.300 0.134 0.000 1.142 256 D CA 0.275 54.279 54.000 0.006 0.000 0.884 256 D CB 0.636 41.446 40.800 0.016 0.000 1.199 256 D HN 0.349 nan 8.370 nan 0.000 0.438 257 S N 2.132 117.929 115.700 0.161 0.000 2.488 257 S HA -0.035 4.440 4.470 0.008 0.000 0.278 257 S C 1.073 175.809 174.600 0.226 0.000 1.259 257 S CA -0.462 57.879 58.200 0.235 0.000 1.061 257 S CB 0.002 63.284 63.200 0.136 0.000 0.910 257 S HN 0.433 nan 8.310 nan 0.000 0.491 258 Y N 4.549 124.958 120.300 0.182 0.000 2.165 258 Y HA -0.194 4.361 4.550 0.008 0.000 0.286 258 Y C 2.024 177.934 175.900 0.015 0.000 1.155 258 Y CA 2.674 60.850 58.100 0.127 0.000 1.164 258 Y CB 0.021 38.615 38.460 0.223 0.000 0.978 258 Y HN 0.863 nan 8.280 nan 0.000 0.513 259 D N -1.621 118.883 120.400 0.174 0.000 2.388 259 D HA -0.008 4.636 4.640 0.008 0.000 0.208 259 D C 1.251 177.465 176.300 -0.145 0.000 1.035 259 D CA 0.576 54.512 54.000 -0.107 0.000 0.875 259 D CB -0.179 40.469 40.800 -0.253 0.000 0.984 259 D HN 0.318 nan 8.370 nan 0.000 0.508 260 K N -0.598 119.786 120.400 -0.026 0.000 2.402 260 K HA 0.123 4.448 4.320 0.008 0.000 0.204 260 K C 1.566 178.191 176.600 0.041 0.000 1.056 260 K CA -0.108 56.176 56.287 -0.005 0.000 1.069 260 K CB 0.837 33.326 32.500 -0.018 0.000 0.888 260 K HN -0.160 nan 8.250 nan 0.000 0.546 261 Q N 0.291 120.129 119.800 0.063 0.000 2.124 261 Q HA -0.085 4.259 4.340 0.008 0.000 0.202 261 Q C 1.363 177.452 176.000 0.147 0.000 0.977 261 Q CA 1.557 57.415 55.803 0.091 0.000 0.850 261 Q CB -0.142 28.647 28.738 0.086 0.000 0.901 261 Q HN 0.290 nan 8.270 nan 0.000 0.429 262 F N -0.374 119.574 119.950 -0.003 0.000 2.134 262 F HA -0.183 4.349 4.527 0.007 0.000 0.299 262 F C 1.749 177.603 175.800 0.090 0.000 1.097 262 F CA 1.260 59.274 58.000 0.023 0.000 1.264 262 F CB -0.347 38.637 39.000 -0.026 0.000 1.001 262 F HN 0.274 nan 8.300 nan 0.000 0.479 263 L N 0.723 122.070 121.223 0.208 0.000 2.017 263 L HA -0.149 4.196 4.340 0.008 0.000 0.208 263 L C 2.388 179.394 176.870 0.226 0.000 1.073 263 L CA 1.778 56.736 54.840 0.196 0.000 0.745 263 L CB -0.861 41.289 42.059 0.153 0.000 0.894 263 L HN 0.015 nan 8.230 nan 0.000 0.432 264 R N -0.274 120.319 120.500 0.155 0.000 2.091 264 R HA -0.167 4.178 4.340 0.008 0.000 0.238 264 R C 1.946 178.376 176.300 0.216 0.000 1.136 264 R CA 1.635 57.861 56.100 0.210 0.000 0.959 264 R CB -0.583 29.764 30.300 0.078 0.000 0.856 264 R HN 0.448 nan 8.270 nan 0.000 0.437 265 D N -0.513 119.960 120.400 0.121 0.000 2.117 265 D HA -0.191 4.453 4.640 0.008 0.000 0.197 265 D C 1.443 177.758 176.300 0.026 0.000 0.987 265 D CA 0.846 54.876 54.000 0.050 0.000 0.829 265 D CB -0.318 40.476 40.800 -0.009 0.000 0.961 265 D HN 0.289 nan 8.370 nan 0.000 0.460 266 W N 1.517 122.747 121.300 -0.116 0.000 2.358 266 W HA -0.094 4.571 4.660 0.007 0.000 0.303 266 W C 1.983 178.481 176.519 -0.035 0.000 1.208 266 W CA 1.102 58.379 57.345 -0.113 0.000 1.274 266 W CB -0.450 28.922 29.460 -0.148 0.000 1.138 266 W HN -0.090 nan 8.180 nan 0.000 0.515 267 L N -0.332 120.870 121.223 -0.035 0.000 2.046 267 L HA -0.245 4.100 4.340 0.008 0.000 0.208 267 L C 2.466 179.177 176.870 -0.265 0.000 1.077 267 L CA 1.902 56.618 54.840 -0.207 0.000 0.747 267 L CB -1.384 40.764 42.059 0.149 0.000 0.896 267 L HN -0.098 nan 8.230 nan 0.000 0.432 268 T N -0.124 114.350 114.554 -0.134 0.000 2.746 268 T HA -0.157 4.198 4.350 0.008 0.000 0.267 268 T C 1.946 176.528 174.700 -0.197 0.000 1.039 268 T CA 1.305 63.308 62.100 -0.162 0.000 1.142 268 T CB -0.234 68.593 68.868 -0.067 0.000 0.866 268 T HN 0.442 nan 8.240 nan 0.000 0.444 269 A N 1.777 124.466 122.820 -0.218 0.000 2.070 269 A HA -0.057 4.268 4.320 0.008 0.000 0.220 269 A C 1.930 179.347 177.584 -0.278 0.000 1.159 269 A CA 1.091 52.998 52.037 -0.216 0.000 0.656 269 A CB -0.322 18.558 19.000 -0.199 0.000 0.800 269 A HN 0.503 nan 8.150 nan 0.000 0.453 270 N N -0.673 117.781 118.700 -0.411 0.000 2.187 270 N HA 0.040 4.785 4.740 0.008 0.000 0.212 270 N C -0.560 174.775 175.510 -0.292 0.000 1.152 270 N CA -0.094 52.715 53.050 -0.402 0.000 0.872 270 N CB 0.451 38.529 38.487 -0.680 0.000 1.025 270 N HN 0.126 nan 8.380 nan 0.000 0.514 271 K N 0.675 120.928 120.400 -0.245 0.000 3.071 271 K HA -0.153 4.172 4.320 0.008 0.000 0.265 271 K C 0.449 176.938 176.600 -0.185 0.000 1.060 271 K CA 0.401 56.574 56.287 -0.190 0.000 0.767 271 K CB -1.767 30.649 32.500 -0.140 0.000 1.241 271 K HN 0.376 nan 8.250 nan 0.000 0.486 272 L N 0.489 121.577 121.223 -0.226 0.000 2.693 272 L HA 0.034 4.379 4.340 0.008 0.000 0.235 272 L C 0.845 177.646 176.870 -0.114 0.000 1.127 272 L CA -0.303 54.438 54.840 -0.165 0.000 0.914 272 L CB -0.016 41.916 42.059 -0.211 0.000 1.193 272 L HN 0.215 nan 8.230 nan 0.000 0.502 273 N N 1.466 120.050 118.700 -0.195 0.000 2.411 273 N HA -0.025 4.720 4.740 0.008 0.000 0.261 273 N C 1.054 176.469 175.510 -0.158 0.000 1.248 273 N CA 1.046 53.928 53.050 -0.279 0.000 0.885 273 N CB 0.958 38.954 38.487 -0.818 0.000 1.062 273 N HN 0.228 nan 8.380 nan 0.000 0.471 274 G N 0.486 109.284 108.800 -0.003 0.000 2.179 274 G HA2 -0.268 3.697 3.960 0.008 0.000 0.260 274 G HA3 -0.268 3.697 3.960 0.008 0.000 0.260 274 G C -0.207 174.708 174.900 0.026 0.000 0.977 274 G CA 0.329 45.449 45.100 0.034 0.000 0.641 274 G HN 0.614 nan 8.290 nan 0.000 0.533 275 V N 0.967 120.893 119.914 0.020 0.000 2.465 275 V HA 0.391 4.516 4.120 0.008 0.000 0.279 275 V C 0.756 176.877 176.094 0.045 0.000 1.045 275 V CA -0.645 61.666 62.300 0.019 0.000 0.938 275 V CB 1.324 33.147 31.823 -0.000 0.000 0.986 275 V HN 0.401 nan 8.190 nan 0.000 0.467 276 N N 2.340 121.063 118.700 0.038 0.000 2.467 276 N HA 0.484 5.229 4.740 0.008 0.000 0.262 276 N C 1.108 176.647 175.510 0.049 0.000 1.234 276 N CA 0.745 53.821 53.050 0.044 0.000 0.952 276 N CB 0.617 39.124 38.487 0.033 0.000 1.158 276 N HN 1.077 nan 8.380 nan 0.000 0.463 277 G N -0.908 107.924 108.800 0.053 0.000 2.160 277 G HA2 -0.242 3.722 3.960 0.008 0.000 0.251 277 G HA3 -0.242 3.722 3.960 0.008 0.000 0.251 277 G C -0.354 174.590 174.900 0.073 0.000 1.008 277 G CA -0.011 45.122 45.100 0.054 0.000 0.724 277 G HN 0.393 nan 8.290 nan 0.000 0.514 278 V N 0.758 120.731 119.914 0.097 0.000 2.432 278 V HA 0.365 4.489 4.120 0.008 0.000 0.271 278 V C 0.845 177.027 176.094 0.146 0.000 1.046 278 V CA -0.318 62.069 62.300 0.145 0.000 0.945 278 V CB 1.594 33.532 31.823 0.192 0.000 0.992 278 V HN 0.393 nan 8.190 nan 0.000 0.471 279 K N 5.875 126.357 120.400 0.136 0.000 2.276 279 K HA 0.456 4.781 4.320 0.008 0.000 0.285 279 K C -0.168 176.448 176.600 0.025 0.000 1.062 279 K CA -0.451 55.880 56.287 0.074 0.000 0.918 279 K CB 0.561 33.091 32.500 0.051 0.000 1.055 279 K HN 0.629 nan 8.250 nan 0.000 0.477 280 M N 5.924 125.479 119.600 -0.075 0.000 2.228 280 M HA 0.181 4.666 4.480 0.008 0.000 0.351 280 M C -1.985 174.089 176.300 -0.376 0.000 1.233 280 M CA -1.780 53.321 55.300 -0.332 0.000 1.129 280 M CB 0.645 33.131 32.600 -0.190 0.000 1.604 280 M HN 0.419 nan 8.290 nan 0.000 0.457 281 P HA 0.035 nan 4.420 nan 0.000 0.272 281 P C -0.056 177.100 177.300 -0.241 0.000 1.230 281 P CA -0.198 62.673 63.100 -0.381 0.000 0.788 281 P CB 0.556 31.964 31.700 -0.486 0.000 0.949 282 Q N 1.145 120.866 119.800 -0.133 0.000 2.135 282 Q HA -0.216 4.129 4.340 0.008 0.000 0.204 282 Q C 1.136 177.104 176.000 -0.054 0.000 0.981 282 Q CA 2.049 57.807 55.803 -0.075 0.000 0.856 282 Q CB -0.799 27.913 28.738 -0.043 0.000 0.902 282 Q HN 0.357 nan 8.270 nan 0.000 0.425 283 D N -0.567 119.805 120.400 -0.047 0.000 2.178 283 D HA -0.125 4.519 4.640 0.008 0.000 0.201 283 D C 1.596 177.957 176.300 0.101 0.000 0.980 283 D CA 0.791 54.805 54.000 0.023 0.000 0.842 283 D CB -0.026 40.809 40.800 0.059 0.000 0.948 283 D HN 0.296 nan 8.370 nan 0.000 0.472 284 I N 0.541 121.128 120.570 0.028 0.000 2.252 284 I HA -0.156 4.018 4.170 0.008 0.000 0.245 284 I C 2.469 178.621 176.117 0.057 0.000 1.102 284 I CA 0.549 61.919 61.300 0.117 0.000 1.385 284 I CB -0.999 36.885 38.000 -0.194 0.000 1.064 284 I HN -0.080 nan 8.210 nan 0.000 0.414 285 V N 1.391 121.291 119.914 -0.023 0.000 2.255 285 V HA -0.294 3.830 4.120 0.008 0.000 0.247 285 V C 2.247 178.340 176.094 -0.001 0.000 1.051 285 V CA 2.077 64.373 62.300 -0.006 0.000 1.018 285 V CB -0.711 31.100 31.823 -0.021 0.000 0.641 285 V HN 0.320 nan 8.190 nan 0.000 0.445 286 D N -0.339 120.052 120.400 -0.016 0.000 2.097 286 D HA -0.178 4.467 4.640 0.008 0.000 0.195 286 D C 2.312 178.566 176.300 -0.077 0.000 0.989 286 D CA 1.413 55.395 54.000 -0.031 0.000 0.827 286 D CB -0.329 40.453 40.800 -0.031 0.000 0.966 286 D HN 0.251 nan 8.370 nan 0.000 0.456 287 R N 0.619 121.037 120.500 -0.136 0.000 2.075 287 R HA -0.034 4.311 4.340 0.008 0.000 0.232 287 R C 2.003 178.157 176.300 -0.243 0.000 1.126 287 R CA 1.628 57.545 56.100 -0.305 0.000 0.963 287 R CB -0.945 28.909 30.300 -0.743 0.000 0.858 287 R HN 0.046 nan 8.270 nan 0.000 0.435 288 T N 0.524 115.001 114.554 -0.128 0.000 2.746 288 T HA -0.125 4.229 4.350 0.008 0.000 0.267 288 T C 1.736 176.365 174.700 -0.117 0.000 1.039 288 T CA 1.553 63.571 62.100 -0.137 0.000 1.142 288 T CB -0.284 68.575 68.868 -0.014 0.000 0.866 288 T HN 0.317 nan 8.240 nan 0.000 0.444 289 R N 0.965 121.472 120.500 0.011 0.000 2.091 289 R HA -0.078 4.267 4.340 0.008 0.000 0.238 289 R C 2.582 178.883 176.300 0.002 0.000 1.136 289 R CA 1.521 57.667 56.100 0.078 0.000 0.959 289 R CB -0.470 29.853 30.300 0.039 0.000 0.856 289 R HN 0.375 nan 8.270 nan 0.000 0.437 290 A N 0.927 123.711 122.820 -0.060 0.000 1.933 290 A HA -0.168 4.157 4.320 0.008 0.000 0.218 290 A C 1.963 179.495 177.584 -0.086 0.000 1.175 290 A CA 1.568 53.565 52.037 -0.067 0.000 0.628 290 A CB -0.284 18.657 19.000 -0.099 0.000 0.814 290 A HN 0.352 nan 8.150 nan 0.000 0.444 291 K N -1.606 118.693 120.400 -0.168 0.000 2.097 291 K HA -0.109 4.216 4.320 0.008 0.000 0.205 291 K C 1.776 178.319 176.600 -0.094 0.000 1.050 291 K CA 1.489 57.649 56.287 -0.211 0.000 0.938 291 K CB -0.320 31.966 32.500 -0.358 0.000 0.718 291 K HN 0.574 nan 8.250 nan 0.000 0.442 292 Y N 1.084 121.376 120.300 -0.013 0.000 2.181 292 Y HA -0.163 4.392 4.550 0.007 0.000 0.288 292 Y C 2.009 177.894 175.900 -0.025 0.000 1.146 292 Y CA 0.908 59.001 58.100 -0.012 0.000 1.164 292 Y CB -0.378 38.019 38.460 -0.106 0.000 0.982 292 Y HN -0.008 nan 8.280 nan 0.000 0.515 293 I N -0.376 120.223 120.570 0.049 0.000 2.226 293 I HA -0.276 3.899 4.170 0.008 0.000 0.245 293 I C 2.448 178.654 176.117 0.148 0.000 1.100 293 I CA 1.753 63.055 61.300 0.003 0.000 1.374 293 I CB -0.266 37.703 38.000 -0.052 0.000 1.057 293 I HN 0.122 nan 8.210 nan 0.000 0.413 294 E N 1.439 121.712 120.200 0.122 0.000 2.077 294 E HA -0.200 4.155 4.350 0.008 0.000 0.193 294 E C 2.103 178.831 176.600 0.213 0.000 0.989 294 E CA 1.669 58.154 56.400 0.142 0.000 0.800 294 E CB -0.187 29.560 29.700 0.080 0.000 0.746 294 E HN 0.409 nan 8.360 nan 0.000 0.452 295 A N -0.146 122.863 122.820 0.315 0.000 1.883 295 A HA -0.208 4.117 4.320 0.008 0.000 0.217 295 A C 2.291 179.975 177.584 0.166 0.000 1.186 295 A CA 1.720 53.938 52.037 0.302 0.000 0.624 295 A CB -1.211 18.039 19.000 0.416 0.000 0.822 295 A HN 0.575 nan 8.150 nan 0.000 0.444 296 Y N 0.700 121.041 120.300 0.069 0.000 2.128 296 Y HA -0.226 4.328 4.550 0.007 0.000 0.284 296 Y C 2.324 178.184 175.900 -0.066 0.000 1.154 296 Y CA 2.348 60.438 58.100 -0.016 0.000 1.149 296 Y CB -0.215 38.226 38.460 -0.031 0.000 0.976 296 Y HN 0.455 nan 8.280 nan 0.000 0.505 297 E N -0.711 119.448 120.200 -0.069 0.000 2.072 297 E HA -0.163 4.191 4.350 0.008 0.000 0.191 297 E C 2.090 178.562 176.600 -0.213 0.000 0.985 297 E CA 1.658 57.963 56.400 -0.158 0.000 0.801 297 E CB -0.210 29.537 29.700 0.079 0.000 0.750 297 E HN 0.477 nan 8.360 nan 0.000 0.452 298 T N 1.623 116.100 114.554 -0.129 0.000 2.684 298 T HA -0.131 4.223 4.350 0.008 0.000 0.267 298 T C 1.974 176.506 174.700 -0.280 0.000 1.036 298 T CA 0.958 62.968 62.100 -0.149 0.000 1.148 298 T CB -0.153 68.676 68.868 -0.065 0.000 0.863 298 T HN 0.076 nan 8.240 nan 0.000 0.436 299 L N 0.811 121.827 121.223 -0.346 0.000 2.131 299 L HA -0.012 4.333 4.340 0.008 0.000 0.206 299 L C 2.987 179.347 176.870 -0.851 0.000 1.087 299 L CA 1.450 56.001 54.840 -0.480 0.000 0.767 299 L CB -0.678 41.140 42.059 -0.402 0.000 0.917 299 L HN 0.426 nan 8.230 nan 0.000 0.441 300 T N -4.226 109.707 114.554 -1.035 0.000 3.051 300 T HA 0.151 4.505 4.350 0.008 0.000 0.255 300 T C 1.594 175.868 174.700 -0.710 0.000 1.085 300 T CA 0.633 61.872 62.100 -1.436 0.000 1.109 300 T CB 0.454 68.555 68.868 -1.278 0.000 0.921 300 T HN 0.426 nan 8.240 nan 0.000 0.488 301 G N 0.757 109.282 108.800 -0.458 0.000 2.184 301 G HA2 -0.258 3.706 3.960 0.008 0.000 0.264 301 G HA3 -0.258 3.706 3.960 0.008 0.000 0.264 301 G C 0.279 175.067 174.900 -0.187 0.000 0.975 301 G CA 0.333 45.293 45.100 -0.233 0.000 0.642 301 G HN 0.759 nan 8.290 nan 0.000 0.536 302 S N -0.180 115.365 115.700 -0.259 0.000 2.672 302 S HA 0.648 5.122 4.470 0.008 0.000 0.276 302 S C 0.290 174.874 174.600 -0.026 0.000 1.207 302 S CA -0.421 57.708 58.200 -0.119 0.000 1.002 302 S CB 1.361 64.530 63.200 -0.052 0.000 0.998 302 S HN 0.415 nan 8.310 nan 0.000 0.542 303 K N 0.993 121.428 120.400 0.058 0.000 2.164 303 K HA 0.189 4.514 4.320 0.008 0.000 0.258 303 K C 0.541 177.350 176.600 0.348 0.000 0.951 303 K CA -0.672 55.686 56.287 0.118 0.000 0.844 303 K CB 1.274 33.595 32.500 -0.299 0.000 1.099 303 K HN 0.762 nan 8.250 nan 0.000 0.435 304 W N 2.692 124.160 121.300 0.279 0.000 2.408 304 W HA -0.131 4.534 4.660 0.008 0.000 0.311 304 W C 0.559 177.156 176.519 0.130 0.000 1.190 304 W CA 1.669 59.131 57.345 0.195 0.000 1.321 304 W CB 0.245 29.796 29.460 0.152 0.000 1.143 304 W HN 0.548 nan 8.180 nan 0.000 0.501 305 S N -0.634 115.032 115.700 -0.057 0.000 2.843 305 S HA 0.213 4.687 4.470 0.008 0.000 0.249 305 S C -0.495 174.139 174.600 0.057 0.000 1.047 305 S CA -0.497 57.550 58.200 -0.255 0.000 1.042 305 S CB -0.745 62.244 63.200 -0.352 0.000 0.936 305 S HN 0.592 nan 8.310 nan 0.000 0.531 306 H N 0.000 119.038 119.070 -0.054 0.000 2.539 306 H HA 0.000 4.561 4.556 0.008 0.000 0.296 306 H CA 0.000 56.032 56.048 -0.027 0.000 1.023 306 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 306 H HN 0.000 nan 8.280 nan 0.000 0.496