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 2xey_1_A DATA FIRST_RESID 6 DATA SEQUENCE VEDWDLVQTL GXXXXGEVQL AVNRVTEEAV AVKIVDXXXX XXXXENIKKE DATA SEQUENCE ICINKMLNHE NVVKFYGHRR EGNIQYLFLE YCSGGELFDR IEPDIGMPEP DATA SEQUENCE DAQRFFHQLM AGVVYLHGIG ITHRDIKPEN LLLDERDNLK ISDFGLATVF DATA SEQUENCE RYNNRERLLN KMCGTLPYVA PELLKRREFH AEPVDVWSCG IVLTAMLAGE DATA SEQUENCE LPWDQPSDSC QEYSDWKEKK TYLNPWKKID SAPLALLHKI LVENPSARIT DATA SEQUENCE IPDIKKDRWY NKPL 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.114 176.094 0.033 0.000 1.182 6 V CA 0.000 62.359 62.300 0.099 0.000 1.235 6 V CB 0.000 31.839 31.823 0.026 0.000 1.184 7 E N 0.121 120.291 120.200 -0.049 0.000 2.336 7 E HA 0.549 4.975 4.350 0.127 0.000 0.267 7 E C -1.400 175.037 176.600 -0.272 0.000 0.906 7 E CA -1.130 55.146 56.400 -0.207 0.000 0.781 7 E CB 1.759 31.260 29.700 -0.332 0.000 1.261 7 E HN 0.164 nan 8.360 nan 0.000 0.436 8 D N 0.843 121.134 120.400 -0.181 0.000 2.443 8 D HA 0.028 4.745 4.640 0.127 0.000 0.239 8 D C -0.893 175.297 176.300 -0.183 0.000 1.136 8 D CA 0.545 54.505 54.000 -0.066 0.000 0.879 8 D CB 0.521 41.295 40.800 -0.043 0.000 1.195 8 D HN 0.111 nan 8.370 nan 0.000 0.443 9 W N 1.406 122.693 121.300 -0.023 0.000 2.587 9 W HA 0.142 4.879 4.660 0.128 0.000 0.324 9 W C 0.523 177.014 176.519 -0.046 0.000 1.040 9 W CA -0.656 56.667 57.345 -0.037 0.000 1.222 9 W CB 1.690 31.124 29.460 -0.043 0.000 1.381 9 W HN 0.383 nan 8.180 nan 0.000 0.483 10 D N 2.147 122.626 120.400 0.132 0.000 2.144 10 D HA -0.089 4.628 4.640 0.127 0.000 0.199 10 D C 1.208 177.544 176.300 0.059 0.000 0.984 10 D CA 1.289 55.326 54.000 0.062 0.000 0.834 10 D CB 0.649 41.459 40.800 0.018 0.000 0.955 10 D HN 0.373 nan 8.370 nan 0.000 0.465 11 L N 0.413 121.674 121.223 0.064 0.000 3.550 11 L HA -0.204 4.212 4.340 0.127 0.000 0.523 11 L C 1.277 178.154 176.870 0.012 0.000 1.312 11 L CA -0.605 54.251 54.840 0.027 0.000 0.864 11 L CB -1.829 40.251 42.059 0.034 0.000 1.592 11 L HN -0.080 nan 8.230 nan 0.000 0.859 12 V N -1.115 118.798 119.914 -0.002 0.000 2.343 12 V HA -0.151 4.046 4.120 0.127 0.000 0.247 12 V C 1.092 177.182 176.094 -0.006 0.000 1.051 12 V CA 2.641 64.935 62.300 -0.010 0.000 1.036 12 V CB -0.074 31.731 31.823 -0.031 0.000 0.654 12 V HN 0.742 nan 8.190 nan 0.000 0.451 13 Q N -0.770 119.025 119.800 -0.008 0.000 2.578 13 Q HA 0.261 4.677 4.340 0.127 0.000 0.284 13 Q C -1.160 174.851 176.000 0.017 0.000 0.960 13 Q CA -0.338 55.469 55.803 0.007 0.000 0.809 13 Q CB 2.232 30.977 28.738 0.013 0.000 1.462 13 Q HN 0.348 nan 8.270 nan 0.000 0.392 14 T N 1.014 115.583 114.554 0.025 0.000 2.738 14 T HA 0.333 4.759 4.350 0.127 0.000 0.298 14 T C 1.023 175.749 174.700 0.044 0.000 0.962 14 T CA -0.601 61.517 62.100 0.030 0.000 0.972 14 T CB 0.493 69.374 68.868 0.023 0.000 0.928 14 T HN 0.453 nan 8.240 nan 0.000 0.474 15 L N 3.260 124.521 121.223 0.064 0.000 2.027 15 L HA 0.329 4.745 4.340 0.127 0.000 0.206 15 L C 1.619 178.518 176.870 0.047 0.000 1.074 15 L CA 1.546 56.436 54.840 0.083 0.000 0.745 15 L CB -1.198 40.939 42.059 0.129 0.000 0.898 15 L HN 0.988 nan 8.230 nan 0.000 0.433 22 E N 0.155 120.347 120.200 -0.013 0.000 2.408 22 E HA 0.727 5.154 4.350 0.127 0.000 0.275 22 E C -1.772 174.831 176.600 0.005 0.000 0.935 22 E CA -1.061 55.337 56.400 -0.003 0.000 0.775 22 E CB 2.659 32.359 29.700 0.000 0.000 1.277 22 E HN 0.383 nan 8.360 nan 0.000 0.455 23 V N 1.848 121.770 119.914 0.013 0.000 2.444 23 V HA 0.338 4.535 4.120 0.127 0.000 0.294 23 V C -0.689 175.422 176.094 0.028 0.000 1.022 23 V CA -0.548 61.766 62.300 0.023 0.000 0.850 23 V CB 1.382 33.225 31.823 0.033 0.000 0.992 23 V HN 0.706 nan 8.190 nan 0.000 0.426 24 Q N 3.253 123.064 119.800 0.019 0.000 2.340 24 Q HA 0.582 4.998 4.340 0.127 0.000 0.268 24 Q C -0.964 175.034 176.000 -0.003 0.000 1.031 24 Q CA -0.929 54.883 55.803 0.015 0.000 0.804 24 Q CB 2.211 30.956 28.738 0.011 0.000 1.286 24 Q HN 0.709 nan 8.270 nan 0.000 0.448 25 L N 2.894 124.116 121.223 -0.002 0.000 2.485 25 L HA 0.564 4.981 4.340 0.127 0.000 0.275 25 L C -1.291 175.523 176.870 -0.095 0.000 1.207 25 L CA 0.668 55.462 54.840 -0.076 0.000 0.855 25 L CB 0.719 42.671 42.059 -0.179 0.000 1.114 25 L HN 0.656 nan 8.230 nan 0.000 0.485 26 A N 4.908 127.661 122.820 -0.111 0.000 2.386 26 A HA 0.803 5.200 4.320 0.127 0.000 0.311 26 A C -1.308 176.318 177.584 0.070 0.000 1.068 26 A CA -0.570 51.457 52.037 -0.017 0.000 0.743 26 A CB 1.677 20.628 19.000 -0.083 0.000 1.258 26 A HN 0.626 nan 8.150 nan 0.000 0.429 27 V N 2.746 122.740 119.914 0.135 0.000 2.588 27 V HA 0.339 4.535 4.120 0.127 0.000 0.304 27 V C -0.059 176.058 176.094 0.039 0.000 1.042 27 V CA -1.078 61.276 62.300 0.090 0.000 0.877 27 V CB 1.869 33.683 31.823 -0.014 0.000 0.996 27 V HN 0.941 nan 8.190 nan 0.000 0.425 28 N N 3.756 122.392 118.700 -0.107 0.000 2.497 28 N HA 0.104 4.921 4.740 0.127 0.000 0.268 28 N C 1.421 176.756 175.510 -0.292 0.000 1.171 28 N CA -0.176 52.584 53.050 -0.484 0.000 0.948 28 N CB 1.263 39.414 38.487 -0.559 0.000 1.069 28 N HN 0.818 nan 8.380 nan 0.000 0.460 29 R N 2.559 122.876 120.500 -0.306 0.000 2.075 29 R HA -0.059 4.358 4.340 0.127 0.000 0.232 29 R C 1.248 177.447 176.300 -0.169 0.000 1.126 29 R CA 1.201 57.187 56.100 -0.189 0.000 0.963 29 R CB -0.518 29.690 30.300 -0.154 0.000 0.858 29 R HN 0.321 nan 8.270 nan 0.000 0.435 30 V N 1.442 121.229 119.914 -0.212 0.000 2.407 30 V HA -0.136 4.060 4.120 0.127 0.000 0.245 30 V C 2.262 178.275 176.094 -0.135 0.000 1.041 30 V CA 2.116 64.319 62.300 -0.161 0.000 1.040 30 V CB -0.052 31.669 31.823 -0.171 0.000 0.671 30 V HN 0.720 nan 8.190 nan 0.000 0.455 31 T N -4.229 110.229 114.554 -0.159 0.000 2.971 31 T HA 0.167 4.593 4.350 0.127 0.000 0.252 31 T C 0.759 175.409 174.700 -0.083 0.000 1.022 31 T CA 0.483 62.517 62.100 -0.109 0.000 0.980 31 T CB 0.247 69.051 68.868 -0.107 0.000 1.044 31 T HN 0.509 nan 8.240 nan 0.000 0.501 32 E N 0.824 120.963 120.200 -0.102 0.000 3.413 32 E HA -0.158 4.269 4.350 0.127 0.000 0.300 32 E C -0.628 175.956 176.600 -0.027 0.000 0.891 32 E CA 0.528 56.890 56.400 -0.064 0.000 1.050 32 E CB -1.805 27.868 29.700 -0.044 0.000 1.534 32 E HN 0.745 nan 8.360 nan 0.000 0.436 33 E N 0.345 120.535 120.200 -0.016 0.000 2.383 33 E HA 0.395 4.822 4.350 0.127 0.000 0.264 33 E C 0.010 176.662 176.600 0.087 0.000 1.050 33 E CA 0.367 56.792 56.400 0.042 0.000 0.896 33 E CB 0.857 30.588 29.700 0.052 0.000 0.982 33 E HN 0.276 nan 8.360 nan 0.000 0.424 34 A N 2.138 125.006 122.820 0.080 0.000 2.330 34 A HA 0.573 4.970 4.320 0.127 0.000 0.327 34 A C -0.462 177.184 177.584 0.104 0.000 1.155 34 A CA -0.674 51.377 52.037 0.023 0.000 0.803 34 A CB 0.822 19.725 19.000 -0.162 0.000 1.208 34 A HN 0.387 nan 8.150 nan 0.000 0.477 35 V N -1.044 118.906 119.914 0.060 0.000 2.962 35 V HA 0.934 5.131 4.120 0.127 0.000 0.313 35 V C 0.027 176.140 176.094 0.032 0.000 1.099 35 V CA -0.614 61.752 62.300 0.109 0.000 0.971 35 V CB 1.352 33.160 31.823 -0.025 0.000 1.028 35 V HN 1.642 nan 8.190 nan 0.000 0.430 36 A N 2.528 125.422 122.820 0.125 0.000 2.274 36 A HA 0.821 5.218 4.320 0.127 0.000 0.309 36 A C -0.521 177.035 177.584 -0.046 0.000 1.226 36 A CA -0.591 51.500 52.037 0.090 0.000 0.853 36 A CB 1.068 20.174 19.000 0.178 0.000 1.146 36 A HN 1.255 nan 8.150 nan 0.000 0.518 37 V N 3.350 123.197 119.914 -0.112 0.000 2.448 37 V HA 0.329 4.525 4.120 0.127 0.000 0.295 37 V C 0.139 176.214 176.094 -0.032 0.000 1.025 37 V CA -0.646 61.541 62.300 -0.188 0.000 0.859 37 V CB 1.766 33.374 31.823 -0.358 0.000 0.988 37 V HN 0.938 nan 8.190 nan 0.000 0.431 38 K N 4.741 125.158 120.400 0.029 0.000 2.201 38 K HA 0.603 5.000 4.320 0.127 0.000 0.278 38 K C -0.946 175.660 176.600 0.011 0.000 1.027 38 K CA -0.432 55.879 56.287 0.039 0.000 0.909 38 K CB 0.924 33.465 32.500 0.068 0.000 1.062 38 K HN 0.579 nan 8.250 nan 0.000 0.465 39 I N 5.013 125.567 120.570 -0.026 0.000 2.330 39 I HA 0.199 4.446 4.170 0.127 0.000 0.289 39 I C -0.865 175.193 176.117 -0.099 0.000 1.001 39 I CA -0.992 60.245 61.300 -0.105 0.000 1.193 39 I CB 1.627 39.593 38.000 -0.057 0.000 1.345 39 I HN 0.226 nan 8.210 nan 0.000 0.461 40 V N 4.829 124.657 119.914 -0.143 0.000 2.409 40 V HA 0.361 4.557 4.120 0.127 0.000 0.291 40 V C -0.344 175.687 176.094 -0.104 0.000 1.020 40 V CA -0.619 61.627 62.300 -0.091 0.000 0.848 40 V CB 1.719 33.505 31.823 -0.061 0.000 0.990 40 V HN 0.659 nan 8.190 nan 0.000 0.430 51 N N 1.656 120.337 118.700 -0.031 0.000 2.166 51 N HA -0.110 4.707 4.740 0.127 0.000 0.186 51 N C 1.721 177.209 175.510 -0.038 0.000 1.019 51 N CA 1.142 54.172 53.050 -0.033 0.000 0.856 51 N CB 0.017 38.486 38.487 -0.029 0.000 0.993 51 N HN 0.138 nan 8.380 nan 0.000 0.426 52 I N 0.728 121.277 120.570 -0.034 0.000 2.286 52 I HA -0.168 4.078 4.170 0.127 0.000 0.248 52 I C 2.076 178.158 176.117 -0.058 0.000 1.115 52 I CA 1.284 62.562 61.300 -0.037 0.000 1.392 52 I CB -0.450 37.535 38.000 -0.025 0.000 1.065 52 I HN 0.070 nan 8.210 nan 0.000 0.418 53 K N 0.874 121.241 120.400 -0.056 0.000 2.057 53 K HA -0.228 4.169 4.320 0.127 0.000 0.207 53 K C 2.247 178.788 176.600 -0.098 0.000 1.049 53 K CA 1.758 58.001 56.287 -0.073 0.000 0.931 53 K CB -0.331 32.140 32.500 -0.048 0.000 0.714 53 K HN 0.258 nan 8.250 nan 0.000 0.440 54 K N 0.430 120.782 120.400 -0.081 0.000 2.097 54 K HA -0.189 4.208 4.320 0.127 0.000 0.205 54 K C 2.050 178.587 176.600 -0.104 0.000 1.050 54 K CA 1.712 57.948 56.287 -0.085 0.000 0.938 54 K CB -0.084 32.379 32.500 -0.062 0.000 0.718 54 K HN 0.318 nan 8.250 nan 0.000 0.442 55 E N 0.600 120.744 120.200 -0.093 0.000 2.077 55 E HA -0.194 4.232 4.350 0.127 0.000 0.193 55 E C 1.901 178.373 176.600 -0.212 0.000 0.989 55 E CA 1.405 57.750 56.400 -0.093 0.000 0.800 55 E CB -0.052 29.620 29.700 -0.047 0.000 0.746 55 E HN 0.357 nan 8.360 nan 0.000 0.452 56 I N 0.425 120.837 120.570 -0.264 0.000 2.315 56 I HA -0.275 3.972 4.170 0.127 0.000 0.248 56 I C 2.745 178.588 176.117 -0.457 0.000 1.117 56 I CA 0.511 61.532 61.300 -0.465 0.000 1.404 56 I CB -0.318 37.402 38.000 -0.466 0.000 1.071 56 I HN 0.385 nan 8.210 nan 0.000 0.419 57 C N 1.255 120.387 119.300 -0.280 0.000 2.429 57 C HA -0.134 4.403 4.460 0.127 0.000 0.277 57 C C 2.726 177.589 174.990 -0.212 0.000 1.262 57 C CA 0.849 59.745 59.018 -0.203 0.000 1.733 57 C CB -0.788 26.873 27.740 -0.132 0.000 2.010 57 C HN 0.397 nan 8.230 nan 0.000 0.483 58 I N 0.738 121.170 120.570 -0.230 0.000 2.353 58 I HA -0.135 4.112 4.170 0.127 0.000 0.248 58 I C 2.301 178.200 176.117 -0.364 0.000 1.119 58 I CA 1.261 62.416 61.300 -0.242 0.000 1.417 58 I CB -0.760 37.126 38.000 -0.191 0.000 1.078 58 I HN 0.466 nan 8.210 nan 0.000 0.421 59 N N 1.255 119.662 118.700 -0.489 0.000 2.223 59 N HA -0.183 4.633 4.740 0.127 0.000 0.185 59 N C 1.715 176.974 175.510 -0.417 0.000 1.016 59 N CA 1.163 53.857 53.050 -0.594 0.000 0.863 59 N CB -0.057 37.849 38.487 -0.968 0.000 0.983 59 N HN 0.418 nan 8.380 nan 0.000 0.429 60 K N 0.774 120.941 120.400 -0.389 0.000 2.103 60 K HA -0.056 4.341 4.320 0.127 0.000 0.207 60 K C 2.121 178.708 176.600 -0.022 0.000 1.048 60 K CA 1.069 57.304 56.287 -0.087 0.000 0.930 60 K CB -0.077 32.392 32.500 -0.051 0.000 0.716 60 K HN 0.230 nan 8.250 nan 0.000 0.444 61 M N 0.846 120.396 119.600 -0.085 0.000 2.159 61 M HA -0.098 4.459 4.480 0.127 0.000 0.263 61 M C 0.559 176.868 176.300 0.016 0.000 1.063 61 M CA 1.104 56.377 55.300 -0.045 0.000 1.110 61 M CB -0.366 32.178 32.600 -0.094 0.000 1.374 61 M HN 0.009 nan 8.290 nan 0.000 0.411 62 L N 1.441 122.657 121.223 -0.013 0.000 2.281 62 L HA 0.258 4.675 4.340 0.127 0.000 0.285 62 L C -0.301 176.663 176.870 0.157 0.000 1.074 62 L CA -0.407 54.501 54.840 0.114 0.000 0.817 62 L CB 0.018 42.045 42.059 -0.054 0.000 1.168 62 L HN 0.095 nan 8.230 nan 0.000 0.434 63 N N 2.656 121.486 118.700 0.217 0.000 2.549 63 N HA 0.363 5.180 4.740 0.127 0.000 0.281 63 N C -1.335 174.081 175.510 -0.156 0.000 1.084 63 N CA -0.401 52.684 53.050 0.058 0.000 0.862 63 N CB 0.820 39.349 38.487 0.069 0.000 1.333 63 N HN 0.606 nan 8.380 nan 0.000 0.523 64 H N 1.685 120.583 119.070 -0.287 0.000 3.064 64 H HA 0.157 4.790 4.556 0.128 0.000 0.352 64 H C 0.265 175.497 175.328 -0.160 0.000 1.260 64 H CA -0.395 55.408 56.048 -0.408 0.000 1.160 64 H CB 1.749 31.050 29.762 -0.769 0.000 1.879 64 H HN 0.607 nan 8.280 nan 0.000 0.544 65 E N 2.166 122.009 120.200 -0.595 0.000 2.110 65 E HA -0.161 4.266 4.350 0.127 0.000 0.193 65 E C 0.073 176.651 176.600 -0.037 0.000 0.988 65 E CA 1.404 57.640 56.400 -0.273 0.000 0.804 65 E CB -0.140 29.388 29.700 -0.287 0.000 0.745 65 E HN 0.528 nan 8.360 nan 0.000 0.458 66 N N 0.330 119.139 118.700 0.183 0.000 2.268 66 N HA 0.118 4.934 4.740 0.127 0.000 0.204 66 N C -0.892 174.780 175.510 0.271 0.000 1.124 66 N CA -0.122 53.099 53.050 0.284 0.000 0.838 66 N CB 1.165 39.851 38.487 0.332 0.000 0.994 66 N HN -0.064 nan 8.380 nan 0.000 0.489 67 V N 0.712 120.790 119.914 0.274 0.000 2.604 67 V HA 0.314 4.510 4.120 0.127 0.000 0.305 67 V C 0.384 176.599 176.094 0.202 0.000 1.043 67 V CA -1.150 61.311 62.300 0.268 0.000 0.888 67 V CB 2.145 34.162 31.823 0.324 0.000 0.995 67 V HN -0.218 nan 8.190 nan 0.000 0.429 68 V N 3.696 123.746 119.914 0.227 0.000 2.673 68 V HA 0.053 4.250 4.120 0.127 0.000 0.303 68 V C 0.626 176.786 176.094 0.109 0.000 1.046 68 V CA 0.009 62.400 62.300 0.152 0.000 1.126 68 V CB 0.398 32.325 31.823 0.174 0.000 0.934 68 V HN 0.798 nan 8.190 nan 0.000 0.487 69 K N 4.169 124.568 120.400 -0.003 0.000 2.276 69 K HA 0.326 4.722 4.320 0.127 0.000 0.283 69 K C -0.605 175.836 176.600 -0.265 0.000 1.044 69 K CA -0.247 55.973 56.287 -0.112 0.000 0.944 69 K CB 0.750 33.151 32.500 -0.165 0.000 1.012 69 K HN 0.561 nan 8.250 nan 0.000 0.472 70 F N 3.883 123.675 119.950 -0.264 0.000 2.404 70 F HA 0.218 4.821 4.527 0.127 0.000 0.354 70 F C -0.261 175.445 175.800 -0.157 0.000 1.122 70 F CA -0.400 57.482 58.000 -0.197 0.000 1.080 70 F CB 0.483 39.449 39.000 -0.057 0.000 1.131 70 F HN 0.537 nan 8.300 nan 0.000 0.471 71 Y N 4.129 124.114 120.300 -0.525 0.000 2.239 71 Y HA 0.527 5.154 4.550 0.130 0.000 0.293 71 Y C 1.435 176.861 175.900 -0.790 0.000 1.126 71 Y CA 0.179 58.012 58.100 -0.446 0.000 1.128 71 Y CB -0.529 37.845 38.460 -0.143 0.000 1.066 71 Y HN 0.648 nan 8.280 nan 0.000 0.516 72 G N -1.549 106.754 108.800 -0.828 0.000 2.559 72 G HA2 0.504 4.540 3.960 0.127 0.000 0.291 72 G HA3 0.504 4.540 3.960 0.127 0.000 0.291 72 G C -2.101 172.667 174.900 -0.220 0.000 1.424 72 G CA -0.874 43.856 45.100 -0.616 0.000 0.786 72 G HN 0.381 nan 8.290 nan 0.000 0.485 73 H N -1.679 117.324 119.070 -0.113 0.000 2.806 73 H HA 0.876 5.509 4.556 0.128 0.000 0.367 73 H C -0.767 174.559 175.328 -0.004 0.000 1.136 73 H CA -1.117 54.981 56.048 0.084 0.000 1.178 73 H CB 2.156 32.083 29.762 0.274 0.000 1.718 73 H HN 0.394 nan 8.280 nan 0.000 0.540 74 R N 1.447 122.002 120.500 0.092 0.000 2.480 74 R HA 0.317 4.733 4.340 0.127 0.000 0.306 74 R C -0.714 175.745 176.300 0.266 0.000 0.958 74 R CA -0.870 55.261 56.100 0.052 0.000 0.861 74 R CB 1.598 31.897 30.300 -0.002 0.000 1.171 74 R HN 0.685 nan 8.270 nan 0.000 0.445 75 R N 2.594 123.191 120.500 0.162 0.000 2.196 75 R HA 0.188 4.605 4.340 0.127 0.000 0.340 75 R C -0.888 175.521 176.300 0.182 0.000 1.043 75 R CA -0.009 56.199 56.100 0.181 0.000 0.883 75 R CB 0.673 31.046 30.300 0.123 0.000 1.078 75 R HN 0.689 nan 8.270 nan 0.000 0.462 76 E N 3.215 123.568 120.200 0.256 0.000 2.199 76 E HA 0.364 4.790 4.350 0.127 0.000 0.265 76 E C 0.170 176.865 176.600 0.158 0.000 0.882 76 E CA 0.046 56.592 56.400 0.243 0.000 0.759 76 E CB 1.445 31.408 29.700 0.438 0.000 1.148 76 E HN 0.890 nan 8.360 nan 0.000 0.412 77 G N 4.303 113.166 108.800 0.105 0.000 2.611 77 G HA2 -0.396 3.640 3.960 0.127 0.000 0.301 77 G HA3 -0.396 3.640 3.960 0.127 0.000 0.301 77 G C 0.610 175.540 174.900 0.051 0.000 1.233 77 G CA 0.612 45.754 45.100 0.069 0.000 0.993 77 G HN 0.632 nan 8.290 nan 0.000 0.553 78 N N 0.586 119.304 118.700 0.030 0.000 2.280 78 N HA 0.261 5.077 4.740 0.127 0.000 0.192 78 N C 0.870 176.370 175.510 -0.017 0.000 1.109 78 N CA 0.157 53.213 53.050 0.011 0.000 0.855 78 N CB 0.135 38.624 38.487 0.004 0.000 0.974 78 N HN 0.547 nan 8.380 nan 0.000 0.482 79 I N 1.098 121.646 120.570 -0.036 0.000 2.441 79 I HA 0.066 4.313 4.170 0.127 0.000 0.287 79 I C 0.337 176.317 176.117 -0.228 0.000 1.049 79 I CA -0.216 60.985 61.300 -0.166 0.000 1.381 79 I CB 0.742 38.596 38.000 -0.244 0.000 1.409 79 I HN -0.123 nan 8.210 nan 0.000 0.523 80 Q N 5.681 125.323 119.800 -0.263 0.000 2.293 80 Q HA 0.389 4.805 4.340 0.127 0.000 0.261 80 Q C -1.504 174.351 176.000 -0.240 0.000 0.960 80 Q CA -0.612 55.112 55.803 -0.131 0.000 0.882 80 Q CB 1.972 30.703 28.738 -0.012 0.000 1.275 80 Q HN 0.372 nan 8.270 nan 0.000 0.445 81 Y N 2.342 122.762 120.300 0.199 0.000 2.328 81 Y HA 0.351 4.978 4.550 0.127 0.000 0.337 81 Y C -0.082 176.055 175.900 0.395 0.000 0.966 81 Y CA -0.708 57.552 58.100 0.266 0.000 1.136 81 Y CB 1.276 39.955 38.460 0.364 0.000 1.170 81 Y HN 0.279 nan 8.280 nan 0.000 0.470 82 L N 4.825 126.325 121.223 0.462 0.000 2.313 82 L HA 0.413 4.830 4.340 0.127 0.000 0.283 82 L C -1.129 176.013 176.870 0.454 0.000 1.013 82 L CA -0.755 54.387 54.840 0.503 0.000 0.816 82 L CB 0.903 43.171 42.059 0.348 0.000 1.236 82 L HN 0.515 nan 8.230 nan 0.000 0.419 83 F N 4.892 124.876 119.950 0.056 0.000 2.385 83 F HA 0.565 5.168 4.527 0.127 0.000 0.360 83 F C 0.218 176.014 175.800 -0.008 0.000 1.122 83 F CA -0.531 57.465 58.000 -0.007 0.000 1.090 83 F CB 1.096 40.033 39.000 -0.105 0.000 1.150 83 F HN 0.190 nan 8.300 nan 0.000 0.472 84 L N 1.670 122.983 121.223 0.150 0.000 2.350 84 L HA 0.430 4.847 4.340 0.127 0.000 0.260 84 L C -0.000 176.886 176.870 0.028 0.000 1.015 84 L CA -1.137 53.703 54.840 -0.001 0.000 0.821 84 L CB 2.161 44.285 42.059 0.109 0.000 1.370 84 L HN 0.474 nan 8.230 nan 0.000 0.416 85 E N 0.821 120.945 120.200 -0.126 0.000 2.413 85 E HA -0.054 4.372 4.350 0.127 0.000 0.263 85 E C -1.617 175.106 176.600 0.205 0.000 1.015 85 E CA -0.117 56.339 56.400 0.093 0.000 0.916 85 E CB 0.665 30.375 29.700 0.017 0.000 0.947 85 E HN 0.411 nan 8.360 nan 0.000 0.440 86 Y N 4.245 124.635 120.300 0.149 0.000 2.326 86 Y HA 0.320 4.949 4.550 0.131 0.000 0.337 86 Y C -1.041 174.910 175.900 0.086 0.000 1.023 86 Y CA -1.071 57.090 58.100 0.102 0.000 1.143 86 Y CB 0.837 39.358 38.460 0.103 0.000 1.183 86 Y HN 0.477 nan 8.280 nan 0.000 0.485 87 C N 5.840 124.754 119.300 -0.643 0.000 2.239 87 C HA 0.208 4.745 4.460 0.127 0.000 0.323 87 C C 1.552 176.051 174.990 -0.819 0.000 1.205 87 C CA 0.028 58.740 59.018 -0.510 0.000 1.584 87 C CB -0.504 27.095 27.740 -0.235 0.000 2.201 87 C HN 1.018 nan 8.230 nan 0.000 0.475 88 S N 2.294 117.653 115.700 -0.568 0.000 2.423 88 S HA -0.079 4.468 4.470 0.127 0.000 0.231 88 S C 1.895 176.419 174.600 -0.128 0.000 1.014 88 S CA 1.406 59.447 58.200 -0.266 0.000 0.965 88 S CB -0.352 62.883 63.200 0.059 0.000 0.785 88 S HN 0.917 nan 8.310 nan 0.000 0.495 89 G N 1.384 110.114 108.800 -0.117 0.000 2.432 89 G HA2 0.348 4.384 3.960 0.127 0.000 0.219 89 G HA3 0.348 4.384 3.960 0.127 0.000 0.219 89 G C 1.018 175.887 174.900 -0.052 0.000 1.135 89 G CA 0.412 45.483 45.100 -0.049 0.000 0.767 89 G HN 1.380 nan 8.290 nan 0.000 0.550 90 G N -0.138 108.606 108.800 -0.093 0.000 2.615 90 G HA2 -0.071 3.966 3.960 0.127 0.000 0.218 90 G HA3 -0.071 3.966 3.960 0.127 0.000 0.218 90 G C -0.174 174.692 174.900 -0.056 0.000 1.339 90 G CA 0.065 45.130 45.100 -0.060 0.000 0.884 90 G HN 1.017 nan 8.290 nan 0.000 0.559 91 E N -0.391 119.792 120.200 -0.028 0.000 2.214 91 E HA 0.600 5.026 4.350 0.127 0.000 0.274 91 E C 1.283 177.860 176.600 -0.037 0.000 0.977 91 E CA -0.605 55.776 56.400 -0.031 0.000 0.827 91 E CB 1.830 31.526 29.700 -0.007 0.000 1.130 91 E HN 1.000 nan 8.360 nan 0.000 0.394 92 L N 2.526 123.688 121.223 -0.102 0.000 2.353 92 L HA -0.053 4.364 4.340 0.127 0.000 0.220 92 L C 1.612 178.424 176.870 -0.097 0.000 1.133 92 L CA 1.372 56.084 54.840 -0.213 0.000 0.798 92 L CB -0.591 41.279 42.059 -0.316 0.000 0.922 92 L HN 0.830 nan 8.230 nan 0.000 0.445 93 F N 0.068 119.933 119.950 -0.141 0.000 2.171 93 F HA -0.226 4.364 4.527 0.106 0.000 0.300 93 F C 1.971 177.725 175.800 -0.078 0.000 1.090 93 F CA 1.776 59.718 58.000 -0.097 0.000 1.293 93 F CB -0.027 38.926 39.000 -0.080 0.000 1.013 93 F HN 0.201 nan 8.300 nan 0.000 0.486 94 D N -0.234 120.156 120.400 -0.018 0.000 2.355 94 D HA -0.018 4.698 4.640 0.127 0.000 0.218 94 D C 1.587 177.824 176.300 -0.104 0.000 1.004 94 D CA 0.356 54.312 54.000 -0.073 0.000 0.880 94 D CB -0.066 40.745 40.800 0.019 0.000 0.911 94 D HN 0.326 nan 8.370 nan 0.000 0.528 95 R N 0.303 120.733 120.500 -0.118 0.000 2.317 95 R HA 0.240 4.657 4.340 0.127 0.000 0.208 95 R C 0.535 176.778 176.300 -0.096 0.000 0.914 95 R CA -0.043 56.007 56.100 -0.082 0.000 1.060 95 R CB 0.643 30.898 30.300 -0.075 0.000 1.015 95 R HN 0.211 nan 8.270 nan 0.000 0.498 96 I N 1.204 121.669 120.570 -0.175 0.000 2.354 96 I HA 0.201 4.447 4.170 0.127 0.000 0.292 96 I C -0.012 175.989 176.117 -0.194 0.000 0.989 96 I CA -0.956 60.235 61.300 -0.181 0.000 1.188 96 I CB 1.844 39.696 38.000 -0.246 0.000 1.342 96 I HN -0.245 nan 8.210 nan 0.000 0.457 97 E N 8.235 128.354 120.200 -0.134 0.000 2.227 97 E HA 0.348 4.775 4.350 0.127 0.000 0.282 97 E C -2.456 174.065 176.600 -0.132 0.000 1.015 97 E CA -1.898 54.430 56.400 -0.119 0.000 0.823 97 E CB 1.019 30.672 29.700 -0.079 0.000 1.081 97 E HN 0.191 nan 8.360 nan 0.000 0.396 98 P HA 0.043 nan 4.420 nan 0.000 0.267 98 P C -0.619 176.616 177.300 -0.108 0.000 1.209 98 P CA 0.552 63.574 63.100 -0.130 0.000 0.763 98 P CB 0.513 32.148 31.700 -0.109 0.000 0.816 99 D N 1.484 121.810 120.400 -0.122 0.000 2.911 99 D HA -0.164 4.552 4.640 0.127 0.000 0.199 99 D C 0.743 176.979 176.300 -0.106 0.000 1.041 99 D CA 1.248 55.179 54.000 -0.115 0.000 1.013 99 D CB -1.040 39.706 40.800 -0.091 0.000 1.093 99 D HN 0.383 nan 8.370 nan 0.000 0.431 100 I N -1.414 119.095 120.570 -0.102 0.000 4.338 100 I HA 0.304 4.550 4.170 0.127 0.000 0.315 100 I C 1.834 177.898 176.117 -0.087 0.000 1.262 100 I CA 0.487 61.736 61.300 -0.084 0.000 1.298 100 I CB 0.437 38.398 38.000 -0.065 0.000 1.257 100 I HN 0.187 nan 8.210 nan 0.000 0.444 101 G N 3.339 112.078 108.800 -0.102 0.000 2.561 101 G HA2 -0.310 3.726 3.960 0.127 0.000 0.289 101 G HA3 -0.310 3.726 3.960 0.127 0.000 0.289 101 G C 0.002 174.869 174.900 -0.055 0.000 1.169 101 G CA 0.666 45.710 45.100 -0.093 0.000 0.980 101 G HN 0.438 nan 8.290 nan 0.000 0.550 102 M N -1.645 117.941 119.600 -0.024 0.000 2.683 102 M HA 0.708 5.264 4.480 0.127 0.000 0.274 102 M C -3.175 173.139 176.300 0.024 0.000 1.272 102 M CA -1.844 53.464 55.300 0.013 0.000 0.833 102 M CB 1.648 34.285 32.600 0.061 0.000 1.708 102 M HN 0.331 nan 8.290 nan 0.000 0.463 103 P HA 0.100 nan 4.420 nan 0.000 0.266 103 P C -0.170 177.158 177.300 0.047 0.000 1.195 103 P CA 0.199 63.315 63.100 0.027 0.000 0.768 103 P CB 0.553 32.263 31.700 0.016 0.000 0.838 104 E N 3.693 123.930 120.200 0.062 0.000 2.160 104 E HA -0.174 4.252 4.350 0.127 0.000 0.195 104 E C -0.813 175.850 176.600 0.105 0.000 0.991 104 E CA 1.407 57.883 56.400 0.127 0.000 0.810 104 E CB -0.936 28.865 29.700 0.168 0.000 0.742 104 E HN 0.446 nan 8.360 nan 0.000 0.466 105 P HA -0.105 nan 4.420 nan 0.000 0.216 105 P C 0.524 177.760 177.300 -0.106 0.000 1.153 105 P CA 1.195 64.263 63.100 -0.053 0.000 0.848 105 P CB 0.068 31.738 31.700 -0.050 0.000 0.787 106 D N -0.644 119.707 120.400 -0.081 0.000 2.117 106 D HA -0.101 4.616 4.640 0.127 0.000 0.198 106 D C 2.026 178.240 176.300 -0.143 0.000 0.982 106 D CA 1.500 55.397 54.000 -0.172 0.000 0.828 106 D CB -0.832 39.949 40.800 -0.031 0.000 0.967 106 D HN 0.028 nan 8.370 nan 0.000 0.464 107 A N 0.543 123.412 122.820 0.081 0.000 1.902 107 A HA -0.217 4.179 4.320 0.127 0.000 0.217 107 A C 2.115 179.801 177.584 0.170 0.000 1.181 107 A CA 1.448 53.615 52.037 0.217 0.000 0.623 107 A CB -0.599 18.518 19.000 0.195 0.000 0.818 107 A HN 0.189 nan 8.150 nan 0.000 0.443 108 Q N -0.714 119.088 119.800 0.004 0.000 2.084 108 Q HA -0.210 4.207 4.340 0.127 0.000 0.202 108 Q C 2.401 178.076 176.000 -0.542 0.000 0.978 108 Q CA 1.692 57.282 55.803 -0.356 0.000 0.844 108 Q CB -0.146 28.188 28.738 -0.673 0.000 0.898 108 Q HN 0.710 nan 8.270 nan 0.000 0.426 109 R N -0.585 119.693 120.500 -0.370 0.000 2.081 109 R HA -0.144 4.272 4.340 0.127 0.000 0.235 109 R C 1.996 178.219 176.300 -0.129 0.000 1.131 109 R CA 1.394 57.325 56.100 -0.281 0.000 0.960 109 R CB -0.222 29.880 30.300 -0.330 0.000 0.856 109 R HN 0.177 nan 8.270 nan 0.000 0.436 110 F N -0.045 119.923 119.950 0.030 0.000 2.171 110 F HA -0.127 4.475 4.527 0.125 0.000 0.300 110 F C 2.061 177.944 175.800 0.139 0.000 1.090 110 F CA 0.920 58.968 58.000 0.080 0.000 1.293 110 F CB -0.830 38.220 39.000 0.084 0.000 1.013 110 F HN 0.015 nan 8.300 nan 0.000 0.486 111 F N 0.242 120.296 119.950 0.173 0.000 2.134 111 F HA -0.180 4.374 4.527 0.045 0.000 0.299 111 F C 2.601 178.527 175.800 0.210 0.000 1.097 111 F CA 1.731 59.832 58.000 0.169 0.000 1.264 111 F CB -0.795 38.322 39.000 0.195 0.000 1.001 111 F HN 0.070 nan 8.300 nan 0.000 0.479 112 H N -1.058 118.098 119.070 0.144 0.000 2.353 112 H HA -0.168 4.468 4.556 0.132 0.000 0.300 112 H C 2.194 177.552 175.328 0.050 0.000 1.090 112 H CA 1.409 57.476 56.048 0.031 0.000 1.327 112 H CB -0.114 29.579 29.762 -0.116 0.000 1.383 112 H HN 0.359 nan 8.280 nan 0.000 0.508 113 Q N 0.114 120.031 119.800 0.194 0.000 2.119 113 Q HA -0.128 4.288 4.340 0.127 0.000 0.201 113 Q C 2.237 178.305 176.000 0.113 0.000 0.972 113 Q CA 0.893 56.790 55.803 0.157 0.000 0.847 113 Q CB 0.006 28.847 28.738 0.173 0.000 0.903 113 Q HN 0.298 nan 8.270 nan 0.000 0.433 114 L N 0.052 121.319 121.223 0.074 0.000 2.056 114 L HA -0.153 4.263 4.340 0.127 0.000 0.207 114 L C 1.991 178.805 176.870 -0.093 0.000 1.078 114 L CA 1.670 56.503 54.840 -0.012 0.000 0.749 114 L CB -0.282 41.760 42.059 -0.028 0.000 0.901 114 L HN 0.223 nan 8.230 nan 0.000 0.433 115 M N -0.676 118.838 119.600 -0.144 0.000 2.175 115 M HA -0.057 4.499 4.480 0.127 0.000 0.264 115 M C 2.408 178.680 176.300 -0.046 0.000 1.063 115 M CA 1.602 56.818 55.300 -0.140 0.000 1.119 115 M CB -1.722 30.811 32.600 -0.112 0.000 1.377 115 M HN 0.417 nan 8.290 nan 0.000 0.415 116 A N 0.182 123.024 122.820 0.037 0.000 1.877 116 A HA -0.007 4.389 4.320 0.127 0.000 0.216 116 A C 2.436 179.996 177.584 -0.040 0.000 1.186 116 A CA 1.989 54.070 52.037 0.072 0.000 0.620 116 A CB -1.435 17.676 19.000 0.185 0.000 0.822 116 A HN 0.495 nan 8.150 nan 0.000 0.443 117 G N -0.727 108.061 108.800 -0.019 0.000 2.418 117 G HA2 -0.087 3.949 3.960 0.127 0.000 0.217 117 G HA3 -0.087 3.949 3.960 0.127 0.000 0.217 117 G C 1.503 176.374 174.900 -0.048 0.000 1.158 117 G CA 1.191 46.242 45.100 -0.082 0.000 0.771 117 G HN 0.310 nan 8.290 nan 0.000 0.545 118 V N 0.388 120.254 119.914 -0.079 0.000 2.358 118 V HA -0.144 4.052 4.120 0.127 0.000 0.246 118 V C 3.010 178.922 176.094 -0.303 0.000 1.047 118 V CA 1.313 63.508 62.300 -0.175 0.000 1.035 118 V CB -0.171 31.519 31.823 -0.222 0.000 0.658 118 V HN 0.238 nan 8.190 nan 0.000 0.452 119 V N -0.685 119.115 119.914 -0.188 0.000 2.343 119 V HA -0.291 3.906 4.120 0.127 0.000 0.247 119 V C 2.228 178.317 176.094 -0.008 0.000 1.051 119 V CA 2.479 64.712 62.300 -0.112 0.000 1.036 119 V CB -0.748 31.057 31.823 -0.030 0.000 0.654 119 V HN 0.718 nan 8.190 nan 0.000 0.451 120 Y N 0.556 120.765 120.300 -0.151 0.000 2.181 120 Y HA -0.205 4.419 4.550 0.123 0.000 0.288 120 Y C 2.121 178.016 175.900 -0.007 0.000 1.146 120 Y CA 1.618 59.640 58.100 -0.129 0.000 1.164 120 Y CB -0.337 37.877 38.460 -0.410 0.000 0.982 120 Y HN 0.177 nan 8.280 nan 0.000 0.515 121 L N -0.624 120.513 121.223 -0.142 0.000 2.046 121 L HA -0.262 4.154 4.340 0.127 0.000 0.208 121 L C 2.527 179.480 176.870 0.138 0.000 1.077 121 L CA 1.754 56.556 54.840 -0.063 0.000 0.747 121 L CB -0.821 41.385 42.059 0.244 0.000 0.896 121 L HN 0.370 nan 8.230 nan 0.000 0.432 122 H N -0.860 118.262 119.070 0.087 0.000 2.353 122 H HA -0.106 4.526 4.556 0.125 0.000 0.300 122 H C 2.288 177.663 175.328 0.078 0.000 1.090 122 H CA 0.696 56.907 56.048 0.272 0.000 1.327 122 H CB -0.052 29.873 29.762 0.272 0.000 1.383 122 H HN 0.421 nan 8.280 nan 0.000 0.508 123 G N 1.011 109.873 108.800 0.103 0.000 2.422 123 G HA2 -0.214 3.822 3.960 0.127 0.000 0.218 123 G HA3 -0.214 3.822 3.960 0.127 0.000 0.218 123 G C 1.645 176.473 174.900 -0.120 0.000 1.146 123 G CA 0.318 45.417 45.100 -0.002 0.000 0.769 123 G HN 0.359 nan 8.290 nan 0.000 0.547 124 I N 0.641 121.073 120.570 -0.230 0.000 3.001 124 I HA 0.084 4.331 4.170 0.127 0.000 0.268 124 I C 1.883 177.837 176.117 -0.272 0.000 1.267 124 I CA 0.979 62.102 61.300 -0.295 0.000 1.472 124 I CB -0.109 37.583 38.000 -0.515 0.000 1.089 124 I HN 0.353 nan 8.210 nan 0.000 0.468 125 G N 1.575 110.175 108.800 -0.335 0.000 2.136 125 G HA2 -0.269 3.768 3.960 0.127 0.000 0.242 125 G HA3 -0.269 3.768 3.960 0.127 0.000 0.242 125 G C -0.113 174.382 174.900 -0.674 0.000 0.989 125 G CA 0.124 44.781 45.100 -0.739 0.000 0.682 125 G HN 0.313 nan 8.290 nan 0.000 0.522 126 I N 0.632 121.114 120.570 -0.146 0.000 2.404 126 I HA 0.619 4.866 4.170 0.127 0.000 0.293 126 I C 0.431 176.811 176.117 0.440 0.000 0.992 126 I CA -0.516 60.862 61.300 0.129 0.000 1.149 126 I CB 2.214 40.253 38.000 0.066 0.000 1.315 126 I HN 0.063 nan 8.210 nan 0.000 0.446 127 T N 4.102 118.922 114.554 0.443 0.000 2.797 127 T HA 0.221 4.648 4.350 0.127 0.000 0.279 127 T C 0.976 175.857 174.700 0.302 0.000 0.991 127 T CA -0.211 62.097 62.100 0.346 0.000 0.979 127 T CB 0.481 69.438 68.868 0.149 0.000 0.943 127 T HN 0.639 nan 8.240 nan 0.000 0.444 128 H N 4.766 123.960 119.070 0.207 0.000 2.326 128 H HA 0.025 4.664 4.556 0.138 0.000 0.301 128 H C 1.280 176.631 175.328 0.039 0.000 1.081 128 H CA 2.051 58.149 56.048 0.083 0.000 1.334 128 H CB 0.209 29.959 29.762 -0.020 0.000 1.385 128 H HN 0.805 nan 8.280 nan 0.000 0.504 129 R N -0.656 119.961 120.500 0.195 0.000 3.785 129 R HA -0.167 4.250 4.340 0.127 0.000 0.476 129 R C -0.599 175.776 176.300 0.124 0.000 0.905 129 R CA 1.169 57.339 56.100 0.118 0.000 1.412 129 R CB -1.588 28.742 30.300 0.051 0.000 2.077 129 R HN 0.351 nan 8.270 nan 0.000 0.504 130 D N 0.554 121.115 120.400 0.268 0.000 2.968 130 D HA 0.289 5.005 4.640 0.127 0.000 0.301 130 D C -0.550 175.852 176.300 0.171 0.000 1.226 130 D CA -0.246 53.864 54.000 0.183 0.000 0.746 130 D CB 0.228 41.062 40.800 0.057 0.000 1.278 130 D HN 0.153 nan 8.370 nan 0.000 0.544 131 I N 2.583 123.180 120.570 0.045 0.000 2.396 131 I HA 0.246 4.493 4.170 0.127 0.000 0.289 131 I C 0.441 176.396 176.117 -0.270 0.000 1.056 131 I CA 0.026 61.222 61.300 -0.173 0.000 1.365 131 I CB 0.466 38.406 38.000 -0.099 0.000 1.407 131 I HN 0.090 nan 8.210 nan 0.000 0.509 132 K N 5.453 125.619 120.400 -0.390 0.000 2.579 132 K HA 0.483 4.880 4.320 0.127 0.000 0.284 132 K C -2.855 173.556 176.600 -0.316 0.000 0.990 132 K CA -1.599 54.310 56.287 -0.630 0.000 0.880 132 K CB 1.348 33.185 32.500 -1.105 0.000 1.488 132 K HN -0.096 nan 8.250 nan 0.000 0.425 133 P HA -0.167 nan 4.420 nan 0.000 0.216 133 P C 0.410 177.675 177.300 -0.058 0.000 1.150 133 P CA 1.435 64.520 63.100 -0.025 0.000 0.837 133 P CB 0.153 31.977 31.700 0.206 0.000 0.786 134 E N -0.791 119.316 120.200 -0.156 0.000 2.160 134 E HA -0.163 4.263 4.350 0.127 0.000 0.195 134 E C 1.271 177.776 176.600 -0.159 0.000 0.991 134 E CA 1.093 57.363 56.400 -0.215 0.000 0.810 134 E CB -0.746 28.746 29.700 -0.347 0.000 0.742 134 E HN 0.259 nan 8.360 nan 0.000 0.466 135 N N -0.286 118.308 118.700 -0.177 0.000 2.336 135 N HA 0.112 4.928 4.740 0.127 0.000 0.189 135 N C -0.664 174.748 175.510 -0.164 0.000 1.113 135 N CA 0.213 53.169 53.050 -0.156 0.000 0.858 135 N CB 0.461 38.851 38.487 -0.163 0.000 0.970 135 N HN 0.106 nan 8.380 nan 0.000 0.471 136 L N 1.240 122.376 121.223 -0.144 0.000 2.298 136 L HA 0.459 4.876 4.340 0.127 0.000 0.284 136 L C -0.397 176.413 176.870 -0.100 0.000 1.013 136 L CA -0.394 54.372 54.840 -0.124 0.000 0.824 136 L CB 1.675 43.656 42.059 -0.129 0.000 1.221 136 L HN -0.224 nan 8.230 nan 0.000 0.418 137 L N 4.416 125.597 121.223 -0.070 0.000 2.334 137 L HA 0.618 5.035 4.340 0.127 0.000 0.272 137 L C -0.645 176.197 176.870 -0.047 0.000 1.020 137 L CA -0.795 54.007 54.840 -0.064 0.000 0.812 137 L CB 2.048 44.075 42.059 -0.055 0.000 1.264 137 L HN 0.454 nan 8.230 nan 0.000 0.439 138 L N 1.434 122.625 121.223 -0.054 0.000 2.333 138 L HA 0.371 4.788 4.340 0.127 0.000 0.280 138 L C -0.356 176.497 176.870 -0.029 0.000 1.004 138 L CA -0.828 54.006 54.840 -0.010 0.000 0.820 138 L CB 1.690 43.752 42.059 0.004 0.000 1.247 138 L HN 0.601 nan 8.230 nan 0.000 0.416 139 D N 1.693 122.094 120.400 0.002 0.000 2.440 139 D HA 0.021 4.738 4.640 0.127 0.000 0.269 139 D C 1.043 177.350 176.300 0.010 0.000 1.249 139 D CA -0.388 53.605 54.000 -0.012 0.000 1.055 139 D CB 0.536 41.348 40.800 0.019 0.000 1.104 139 D HN 0.586 nan 8.370 nan 0.000 0.561 140 E N 0.304 120.518 120.200 0.023 0.000 2.160 140 E HA -0.252 4.175 4.350 0.127 0.000 0.195 140 E C 1.613 178.238 176.600 0.041 0.000 0.991 140 E CA 1.027 57.450 56.400 0.039 0.000 0.810 140 E CB -0.434 29.299 29.700 0.055 0.000 0.742 140 E HN 0.507 nan 8.360 nan 0.000 0.466 141 R N 0.382 120.907 120.500 0.041 0.000 2.313 141 R HA -0.009 4.407 4.340 0.127 0.000 0.199 141 R C -0.127 176.202 176.300 0.049 0.000 0.958 141 R CA 0.600 56.722 56.100 0.037 0.000 1.047 141 R CB 0.095 30.413 30.300 0.030 0.000 0.955 141 R HN 0.052 nan 8.270 nan 0.000 0.481 142 D N -0.292 120.152 120.400 0.072 0.000 3.099 142 D HA -0.132 4.584 4.640 0.127 0.000 0.213 142 D C -1.027 175.381 176.300 0.180 0.000 1.121 142 D CA 0.663 54.742 54.000 0.132 0.000 0.951 142 D CB -1.110 39.767 40.800 0.129 0.000 1.102 142 D HN 0.180 nan 8.370 nan 0.000 0.423 143 N N 1.079 119.849 118.700 0.117 0.000 2.470 143 N HA 0.127 4.944 4.740 0.127 0.000 0.268 143 N C 0.313 175.908 175.510 0.142 0.000 1.136 143 N CA -0.337 52.787 53.050 0.123 0.000 0.961 143 N CB 0.942 39.471 38.487 0.070 0.000 1.067 143 N HN 0.239 nan 8.380 nan 0.000 0.468 144 L N 2.616 123.957 121.223 0.197 0.000 2.453 144 L HA 0.100 4.517 4.340 0.127 0.000 0.272 144 L C -0.033 176.897 176.870 0.099 0.000 1.182 144 L CA 0.715 55.645 54.840 0.150 0.000 0.858 144 L CB 0.064 42.255 42.059 0.219 0.000 1.120 144 L HN 0.420 nan 8.230 nan 0.000 0.474 145 K N 6.411 126.846 120.400 0.058 0.000 2.422 145 K HA 0.497 4.894 4.320 0.127 0.000 0.251 145 K C -0.835 175.788 176.600 0.037 0.000 0.933 145 K CA -0.729 55.600 56.287 0.069 0.000 0.798 145 K CB 2.471 35.009 32.500 0.063 0.000 1.238 145 K HN 0.507 nan 8.250 nan 0.000 0.428 146 I N 1.538 122.151 120.570 0.071 0.000 2.325 146 I HA 0.112 4.359 4.170 0.127 0.000 0.291 146 I C 0.450 176.579 176.117 0.020 0.000 1.019 146 I CA -0.318 60.974 61.300 -0.013 0.000 1.302 146 I CB 1.373 39.375 38.000 0.004 0.000 1.401 146 I HN 0.465 nan 8.210 nan 0.000 0.485 147 S N 6.036 121.687 115.700 -0.081 0.000 2.502 147 S HA 0.454 5.000 4.470 0.127 0.000 0.304 147 S C -0.759 173.800 174.600 -0.068 0.000 1.097 147 S CA -0.319 57.868 58.200 -0.022 0.000 1.045 147 S CB 1.056 64.254 63.200 -0.004 0.000 1.019 147 S HN 0.759 nan 8.310 nan 0.000 0.481 148 D N 2.397 122.745 120.400 -0.086 0.000 3.814 148 D HA -0.143 4.573 4.640 0.127 0.000 0.219 148 D C -0.998 175.042 176.300 -0.435 0.000 1.296 148 D CA 0.220 54.151 54.000 -0.114 0.000 0.799 148 D CB -1.239 39.518 40.800 -0.071 0.000 0.437 148 D HN 0.524 nan 8.370 nan 0.000 0.185 149 F N 1.233 121.136 119.950 -0.078 0.000 2.647 149 F HA 0.346 4.955 4.527 0.136 0.000 0.300 149 F C 2.179 177.887 175.800 -0.153 0.000 1.106 149 F CA 0.203 58.110 58.000 -0.155 0.000 1.313 149 F CB 0.803 39.753 39.000 -0.084 0.000 1.007 149 F HN 0.398 nan 8.300 nan 0.000 0.536 150 G N 0.502 109.272 108.800 -0.049 0.000 2.442 150 G HA2 -0.187 3.849 3.960 0.127 0.000 0.219 150 G HA3 -0.187 3.849 3.960 0.127 0.000 0.219 150 G C 1.472 176.327 174.900 -0.074 0.000 1.141 150 G CA 0.739 45.808 45.100 -0.051 0.000 0.763 150 G HN 0.388 nan 8.290 nan 0.000 0.554 151 L N 0.477 121.617 121.223 -0.139 0.000 2.607 151 L HA 0.378 4.794 4.340 0.127 0.000 0.228 151 L C 1.664 178.480 176.870 -0.091 0.000 1.123 151 L CA -0.355 54.418 54.840 -0.111 0.000 0.890 151 L CB -0.108 41.879 42.059 -0.119 0.000 1.103 151 L HN 0.208 nan 8.230 nan 0.000 0.468 152 A N 0.078 122.844 122.820 -0.091 0.000 2.406 152 A HA 0.466 4.862 4.320 0.127 0.000 0.243 152 A C 0.199 177.813 177.584 0.050 0.000 1.082 152 A CA 0.446 52.493 52.037 0.018 0.000 0.786 152 A CB 0.680 19.798 19.000 0.197 0.000 1.029 152 A HN 0.124 nan 8.150 nan 0.000 0.495 153 T N -0.595 114.011 114.554 0.086 0.000 2.816 153 T HA 0.436 4.863 4.350 0.127 0.000 0.299 153 T C -1.324 173.433 174.700 0.095 0.000 1.230 153 T CA -0.218 61.920 62.100 0.064 0.000 1.007 153 T CB 1.329 70.226 68.868 0.048 0.000 1.289 153 T HN 1.143 nan 8.240 nan 0.000 0.508 154 V N 4.266 124.206 119.914 0.044 0.000 2.407 154 V HA 0.575 4.772 4.120 0.127 0.000 0.278 154 V C 0.283 176.410 176.094 0.054 0.000 1.037 154 V CA -0.272 62.031 62.300 0.005 0.000 0.900 154 V CB 0.521 32.322 31.823 -0.037 0.000 0.983 154 V HN 0.836 nan 8.190 nan 0.000 0.459 155 F N 5.003 124.951 119.950 -0.003 0.000 2.727 155 F HA 0.565 5.171 4.527 0.133 0.000 0.302 155 F C 0.709 176.515 175.800 0.010 0.000 1.107 155 F CA -0.391 57.603 58.000 -0.011 0.000 1.277 155 F CB 0.188 39.168 39.000 -0.033 0.000 1.079 155 F HN 0.348 nan 8.300 nan 0.000 0.594 156 R N 0.690 120.871 120.500 -0.531 0.000 2.532 156 R HA 0.380 4.797 4.340 0.127 0.000 0.297 156 R C -2.383 173.851 176.300 -0.111 0.000 0.984 156 R CA -0.705 55.225 56.100 -0.283 0.000 0.884 156 R CB 1.629 31.681 30.300 -0.413 0.000 1.182 156 R HN 0.238 nan 8.270 nan 0.000 0.442 157 Y N 4.301 124.515 120.300 -0.143 0.000 2.373 157 Y HA 0.221 4.846 4.550 0.126 0.000 0.336 157 Y C -0.328 175.528 175.900 -0.074 0.000 0.979 157 Y CA -0.735 57.299 58.100 -0.110 0.000 1.080 157 Y CB 1.436 39.844 38.460 -0.086 0.000 1.190 157 Y HN 0.802 nan 8.280 nan 0.000 0.446 158 N N 3.801 122.296 118.700 -0.341 0.000 2.725 158 N HA -0.316 4.500 4.740 0.127 0.000 0.249 158 N C 0.010 175.464 175.510 -0.094 0.000 1.103 158 N CA 1.559 54.484 53.050 -0.207 0.000 0.707 158 N CB -1.278 37.146 38.487 -0.105 0.000 1.043 158 N HN 0.902 nan 8.380 nan 0.000 0.553 159 N N -1.746 116.898 118.700 -0.093 0.000 2.850 159 N HA -0.195 4.621 4.740 0.127 0.000 0.249 159 N C -1.086 174.420 175.510 -0.006 0.000 1.060 159 N CA 1.093 54.115 53.050 -0.047 0.000 0.825 159 N CB -0.149 38.314 38.487 -0.040 0.000 1.132 159 N HN 0.284 nan 8.380 nan 0.000 0.564 160 R N 1.238 121.744 120.500 0.010 0.000 2.387 160 R HA 0.316 4.732 4.340 0.127 0.000 0.314 160 R C -0.209 176.126 176.300 0.057 0.000 0.958 160 R CA -0.443 55.680 56.100 0.037 0.000 0.846 160 R CB 1.266 31.590 30.300 0.040 0.000 1.147 160 R HN 0.351 nan 8.270 nan 0.000 0.447 161 E N 2.998 123.250 120.200 0.086 0.000 2.319 161 E HA 0.216 4.642 4.350 0.127 0.000 0.268 161 E C -0.543 176.119 176.600 0.103 0.000 1.050 161 E CA -0.582 55.900 56.400 0.138 0.000 0.878 161 E CB 0.978 30.805 29.700 0.211 0.000 1.066 161 E HN 0.449 nan 8.360 nan 0.000 0.406 162 R N 3.524 124.089 120.500 0.109 0.000 2.513 162 R HA 0.367 4.783 4.340 0.127 0.000 0.301 162 R C -0.790 175.513 176.300 0.005 0.000 0.968 162 R CA -0.987 55.136 56.100 0.038 0.000 0.872 162 R CB 0.720 31.029 30.300 0.016 0.000 1.177 162 R HN 0.269 nan 8.270 nan 0.000 0.444 163 L N 3.781 124.952 121.223 -0.086 0.000 2.461 163 L HA 0.260 4.676 4.340 0.127 0.000 0.272 163 L C 0.345 177.065 176.870 -0.249 0.000 1.197 163 L CA -0.122 54.594 54.840 -0.207 0.000 0.836 163 L CB 0.160 42.051 42.059 -0.280 0.000 1.105 163 L HN 0.660 nan 8.230 nan 0.000 0.477 164 L N 2.726 123.710 121.223 -0.398 0.000 2.309 164 L HA 0.317 4.733 4.340 0.127 0.000 0.282 164 L C 0.595 176.922 176.870 -0.905 0.000 1.036 164 L CA -0.364 54.196 54.840 -0.467 0.000 0.806 164 L CB 1.063 42.953 42.059 -0.283 0.000 1.220 164 L HN 0.713 nan 8.230 nan 0.000 0.429 165 N N 0.327 118.708 118.700 -0.531 0.000 2.297 165 N HA 0.010 4.826 4.740 0.127 0.000 0.208 165 N C -0.335 175.101 175.510 -0.124 0.000 1.176 165 N CA -0.505 52.280 53.050 -0.442 0.000 0.882 165 N CB 0.270 38.612 38.487 -0.242 0.000 1.134 165 N HN 0.481 nan 8.380 nan 0.000 0.489 166 K N 0.588 120.960 120.400 -0.048 0.000 2.237 166 K HA 0.273 4.669 4.320 0.127 0.000 0.270 166 K C -0.387 176.327 176.600 0.191 0.000 1.015 166 K CA -0.151 56.172 56.287 0.060 0.000 0.949 166 K CB 1.024 33.536 32.500 0.020 0.000 0.976 166 K HN -0.006 nan 8.250 nan 0.000 0.472 167 M N 2.849 122.529 119.600 0.134 0.000 2.157 167 M HA 0.299 4.856 4.480 0.127 0.000 0.354 167 M C -0.682 175.651 176.300 0.055 0.000 1.170 167 M CA -0.677 54.686 55.300 0.106 0.000 1.060 167 M CB 0.990 33.621 32.600 0.052 0.000 1.615 167 M HN 0.962 nan 8.290 nan 0.000 0.460 168 C N 0.708 120.034 119.300 0.044 0.000 3.285 168 C HA 1.044 5.581 4.460 0.127 0.000 0.325 168 C C 0.055 175.057 174.990 0.020 0.000 1.304 168 C CA -0.140 58.893 59.018 0.024 0.000 1.319 168 C CB 1.074 28.827 27.740 0.021 0.000 1.640 168 C HN 1.175 nan 8.230 nan 0.000 0.477 169 G N 0.772 109.582 108.800 0.017 0.000 2.270 169 G HA2 0.452 4.489 3.960 0.127 0.000 0.268 169 G HA3 0.452 4.489 3.960 0.127 0.000 0.268 169 G C -0.979 173.944 174.900 0.039 0.000 1.312 169 G CA -0.005 45.115 45.100 0.033 0.000 1.050 169 G HN 1.307 nan 8.290 nan 0.000 0.474 170 T N 0.940 115.544 114.554 0.085 0.000 2.841 170 T HA 0.545 4.971 4.350 0.127 0.000 0.283 170 T C 1.670 176.470 174.700 0.166 0.000 1.000 170 T CA -0.389 61.785 62.100 0.123 0.000 0.977 170 T CB 1.776 70.742 68.868 0.163 0.000 0.979 170 T HN 0.542 nan 8.240 nan 0.000 0.446 171 L N 3.083 124.374 121.223 0.114 0.000 2.046 171 L HA -0.043 4.373 4.340 0.127 0.000 0.208 171 L C -0.688 176.254 176.870 0.120 0.000 1.077 171 L CA 1.574 56.467 54.840 0.088 0.000 0.747 171 L CB -0.950 41.142 42.059 0.055 0.000 0.896 171 L HN 0.491 nan 8.230 nan 0.000 0.432 172 P HA -0.172 nan 4.420 nan 0.000 0.216 172 P C 1.100 178.346 177.300 -0.091 0.000 1.153 172 P CA 1.457 64.520 63.100 -0.061 0.000 0.848 172 P CB -0.056 31.471 31.700 -0.289 0.000 0.787 173 Y N -1.069 119.295 120.300 0.107 0.000 2.352 173 Y HA -0.023 4.514 4.550 -0.021 0.000 0.292 173 Y C 1.534 177.607 175.900 0.289 0.000 1.136 173 Y CA 0.159 58.356 58.100 0.161 0.000 1.227 173 Y CB -1.033 37.480 38.460 0.088 0.000 0.991 173 Y HN -0.194 nan 8.280 nan 0.000 0.545 174 V N 1.193 121.283 119.914 0.293 0.000 2.843 174 V HA 0.373 4.570 4.120 0.127 0.000 0.305 174 V C 0.443 176.441 176.094 -0.160 0.000 1.065 174 V CA -0.896 61.462 62.300 0.096 0.000 1.116 174 V CB 0.432 32.249 31.823 -0.010 0.000 0.968 174 V HN 0.237 nan 8.190 nan 0.000 0.487 175 A N 7.567 130.107 122.820 -0.465 0.000 2.407 175 A HA 0.549 4.945 4.320 0.127 0.000 0.248 175 A C -1.327 175.736 177.584 -0.868 0.000 1.082 175 A CA -0.812 50.574 52.037 -1.086 0.000 0.785 175 A CB 0.094 18.691 19.000 -0.672 0.000 1.020 175 A HN 0.813 nan 8.150 nan 0.000 0.489 176 P HA -0.187 nan 4.420 nan 0.000 0.218 176 P C 1.193 178.230 177.300 -0.438 0.000 1.149 176 P CA 1.545 64.243 63.100 -0.669 0.000 0.817 176 P CB 0.047 31.381 31.700 -0.610 0.000 0.785 177 E N 0.677 120.628 120.200 -0.415 0.000 2.110 177 E HA -0.174 4.252 4.350 0.127 0.000 0.193 177 E C 2.126 178.490 176.600 -0.395 0.000 0.988 177 E CA 0.920 57.148 56.400 -0.287 0.000 0.804 177 E CB -1.435 28.157 29.700 -0.180 0.000 0.745 177 E HN 0.275 nan 8.360 nan 0.000 0.458 178 L N 0.625 121.437 121.223 -0.685 0.000 2.083 178 L HA -0.131 4.286 4.340 0.127 0.000 0.209 178 L C 2.598 179.233 176.870 -0.392 0.000 1.083 178 L CA 1.048 55.315 54.840 -0.957 0.000 0.752 178 L CB -0.147 41.342 42.059 -0.951 0.000 0.899 178 L HN 0.073 nan 8.230 nan 0.000 0.433 179 L N -0.114 120.926 121.223 -0.305 0.000 2.093 179 L HA -0.174 4.242 4.340 0.127 0.000 0.208 179 L C 2.187 178.988 176.870 -0.115 0.000 1.085 179 L CA 1.725 56.456 54.840 -0.182 0.000 0.755 179 L CB -0.438 41.503 42.059 -0.197 0.000 0.904 179 L HN 0.378 nan 8.230 nan 0.000 0.435 180 K N -1.312 119.018 120.400 -0.116 0.000 2.358 180 K HA 0.224 4.621 4.320 0.127 0.000 0.200 180 K C 0.057 176.648 176.600 -0.015 0.000 1.030 180 K CA -0.222 56.029 56.287 -0.060 0.000 1.097 180 K CB 0.501 32.962 32.500 -0.065 0.000 0.862 180 K HN -0.018 nan 8.250 nan 0.000 0.534 181 R N 0.957 121.471 120.500 0.024 0.000 2.686 181 R HA 0.286 4.702 4.340 0.127 0.000 0.286 181 R C 0.131 176.527 176.300 0.160 0.000 0.969 181 R CA -0.712 55.443 56.100 0.090 0.000 0.898 181 R CB 1.356 31.732 30.300 0.128 0.000 1.183 181 R HN 0.015 nan 8.270 nan 0.000 0.456 182 R N 0.864 121.409 120.500 0.076 0.000 2.092 182 R HA -0.027 4.390 4.340 0.127 0.000 0.231 182 R C -0.296 175.968 176.300 -0.060 0.000 1.119 182 R CA 1.497 57.615 56.100 0.029 0.000 0.970 182 R CB 0.517 30.807 30.300 -0.016 0.000 0.864 182 R HN 0.548 nan 8.270 nan 0.000 0.440 183 E N -0.651 119.496 120.200 -0.089 0.000 2.272 183 E HA 0.284 4.711 4.350 0.127 0.000 0.269 183 E C -1.494 174.985 176.600 -0.203 0.000 0.877 183 E CA -0.688 55.518 56.400 -0.324 0.000 0.755 183 E CB 1.886 31.434 29.700 -0.253 0.000 1.192 183 E HN 0.035 nan 8.360 nan 0.000 0.422 184 F N -1.505 118.360 119.950 -0.142 0.000 2.613 184 F HA 0.440 5.048 4.527 0.134 0.000 0.310 184 F C -0.117 175.572 175.800 -0.184 0.000 1.085 184 F CA -1.295 56.615 58.000 -0.150 0.000 0.945 184 F CB 0.752 39.700 39.000 -0.086 0.000 1.298 184 F HN 0.294 nan 8.300 nan 0.000 0.455 185 H N 1.164 120.314 119.070 0.134 0.000 2.732 185 H HA 0.323 4.954 4.556 0.125 0.000 0.351 185 H C 0.764 176.104 175.328 0.019 0.000 1.090 185 H CA 0.676 56.741 56.048 0.029 0.000 1.431 185 H CB 1.854 31.618 29.762 0.004 0.000 1.447 185 H HN 0.954 nan 8.280 nan 0.000 0.582 186 A N 3.737 126.545 122.820 -0.020 0.000 1.898 186 A HA -0.148 4.248 4.320 0.127 0.000 0.216 186 A C 2.136 179.532 177.584 -0.313 0.000 1.181 186 A CA 1.386 53.306 52.037 -0.196 0.000 0.620 186 A CB -0.221 18.530 19.000 -0.415 0.000 0.819 186 A HN 0.808 nan 8.150 nan 0.000 0.442 187 E N -0.476 119.441 120.200 -0.471 0.000 2.077 187 E HA -0.133 4.294 4.350 0.127 0.000 0.193 187 E C -0.603 176.017 176.600 0.033 0.000 0.989 187 E CA 1.346 57.556 56.400 -0.315 0.000 0.800 187 E CB -0.840 28.690 29.700 -0.282 0.000 0.746 187 E HN 0.464 nan 8.360 nan 0.000 0.452 188 P HA -0.113 nan 4.420 nan 0.000 0.218 188 P C 1.391 178.784 177.300 0.155 0.000 1.149 188 P CA 0.896 64.070 63.100 0.123 0.000 0.817 188 P CB 0.107 31.877 31.700 0.117 0.000 0.785 189 V N 0.307 120.283 119.914 0.103 0.000 2.343 189 V HA -0.228 3.969 4.120 0.127 0.000 0.247 189 V C 1.965 178.164 176.094 0.175 0.000 1.051 189 V CA 2.046 64.397 62.300 0.084 0.000 1.036 189 V CB -1.194 30.642 31.823 0.022 0.000 0.654 189 V HN 0.108 nan 8.190 nan 0.000 0.451 190 D N 0.112 120.616 120.400 0.174 0.000 2.144 190 D HA -0.104 4.612 4.640 0.127 0.000 0.200 190 D C 2.176 178.605 176.300 0.215 0.000 0.978 190 D CA 1.115 55.241 54.000 0.210 0.000 0.833 190 D CB -0.143 40.821 40.800 0.273 0.000 0.961 190 D HN 0.330 nan 8.370 nan 0.000 0.470 191 V N 0.843 120.892 119.914 0.225 0.000 2.358 191 V HA -0.182 4.014 4.120 0.127 0.000 0.246 191 V C 2.185 178.440 176.094 0.270 0.000 1.047 191 V CA 1.149 63.576 62.300 0.211 0.000 1.035 191 V CB -0.453 31.486 31.823 0.193 0.000 0.658 191 V HN 0.392 nan 8.190 nan 0.000 0.452 192 W N 1.841 123.217 121.300 0.128 0.000 2.358 192 W HA -0.227 4.542 4.660 0.182 0.000 0.303 192 W C 2.717 179.323 176.519 0.144 0.000 1.208 192 W CA 2.413 59.841 57.345 0.139 0.000 1.274 192 W CB -0.531 29.003 29.460 0.123 0.000 1.138 192 W HN 0.512 nan 8.180 nan 0.000 0.515 193 S N 0.158 116.127 115.700 0.447 0.000 2.382 193 S HA -0.232 4.315 4.470 0.127 0.000 0.228 193 S C 2.039 176.780 174.600 0.235 0.000 1.027 193 S CA 1.572 59.986 58.200 0.358 0.000 0.991 193 S CB -1.307 62.073 63.200 0.300 0.000 0.823 193 S HN 0.261 nan 8.310 nan 0.000 0.469 194 C N 1.984 121.404 119.300 0.200 0.000 2.429 194 C HA 0.122 4.658 4.460 0.127 0.000 0.277 194 C C 3.092 178.247 174.990 0.276 0.000 1.262 194 C CA 0.477 59.625 59.018 0.217 0.000 1.733 194 C CB -1.897 25.944 27.740 0.168 0.000 2.010 194 C HN 0.783 nan 8.230 nan 0.000 0.483 195 G N 0.415 109.305 108.800 0.151 0.000 2.418 195 G HA2 -0.141 3.896 3.960 0.127 0.000 0.217 195 G HA3 -0.141 3.896 3.960 0.127 0.000 0.217 195 G C 1.482 176.293 174.900 -0.147 0.000 1.158 195 G CA 0.639 45.738 45.100 -0.002 0.000 0.771 195 G HN 0.518 nan 8.290 nan 0.000 0.545 196 I N 0.591 121.045 120.570 -0.193 0.000 2.286 196 I HA -0.147 4.099 4.170 0.127 0.000 0.248 196 I C 2.755 178.799 176.117 -0.121 0.000 1.115 196 I CA 0.655 61.794 61.300 -0.268 0.000 1.392 196 I CB -0.349 37.492 38.000 -0.265 0.000 1.065 196 I HN 0.030 nan 8.210 nan 0.000 0.418 197 V N 0.841 120.803 119.914 0.080 0.000 2.407 197 V HA -0.261 3.935 4.120 0.127 0.000 0.248 197 V C 2.422 178.543 176.094 0.045 0.000 1.055 197 V CA 1.389 63.772 62.300 0.138 0.000 1.049 197 V CB -0.532 31.401 31.823 0.183 0.000 0.662 197 V HN 0.342 nan 8.190 nan 0.000 0.455 198 L N 0.090 121.323 121.223 0.016 0.000 2.083 198 L HA -0.136 4.280 4.340 0.127 0.000 0.209 198 L C 2.430 179.180 176.870 -0.201 0.000 1.083 198 L CA 2.361 57.123 54.840 -0.131 0.000 0.752 198 L CB -1.038 40.793 42.059 -0.380 0.000 0.899 198 L HN 0.338 nan 8.230 nan 0.000 0.433 199 T N -0.218 114.198 114.554 -0.231 0.000 2.746 199 T HA -0.145 4.281 4.350 0.127 0.000 0.267 199 T C 1.900 176.428 174.700 -0.287 0.000 1.039 199 T CA 1.335 63.256 62.100 -0.298 0.000 1.142 199 T CB -0.477 68.142 68.868 -0.414 0.000 0.866 199 T HN 0.519 nan 8.240 nan 0.000 0.444 200 A N 1.283 123.964 122.820 -0.232 0.000 1.898 200 A HA -0.002 4.395 4.320 0.127 0.000 0.216 200 A C 2.345 179.843 177.584 -0.143 0.000 1.181 200 A CA 1.321 53.244 52.037 -0.190 0.000 0.620 200 A CB -0.638 18.295 19.000 -0.112 0.000 0.819 200 A HN 0.429 nan 8.150 nan 0.000 0.442 201 M N -0.780 118.763 119.600 -0.094 0.000 2.159 201 M HA -0.074 4.482 4.480 0.127 0.000 0.263 201 M C 1.726 177.988 176.300 -0.064 0.000 1.063 201 M CA 1.359 56.632 55.300 -0.046 0.000 1.110 201 M CB -0.332 32.288 32.600 0.033 0.000 1.374 201 M HN 0.367 nan 8.290 nan 0.000 0.411 202 L N -1.534 119.621 121.223 -0.113 0.000 2.529 202 L HA 0.110 4.526 4.340 0.127 0.000 0.223 202 L C 2.084 178.865 176.870 -0.147 0.000 1.113 202 L CA 0.173 54.939 54.840 -0.123 0.000 0.861 202 L CB -0.274 41.681 42.059 -0.174 0.000 1.012 202 L HN 0.205 nan 8.230 nan 0.000 0.461 203 A N -1.101 121.605 122.820 -0.189 0.000 2.226 203 A HA 0.466 4.863 4.320 0.127 0.000 0.207 203 A C 1.684 179.150 177.584 -0.198 0.000 1.293 203 A CA 0.667 52.575 52.037 -0.215 0.000 0.968 203 A CB 0.389 19.198 19.000 -0.319 0.000 1.044 203 A HN 0.333 nan 8.150 nan 0.000 0.493 204 G N 0.128 108.814 108.800 -0.191 0.000 2.184 204 G HA2 -0.254 3.782 3.960 0.127 0.000 0.264 204 G HA3 -0.254 3.782 3.960 0.127 0.000 0.264 204 G C -0.074 174.708 174.900 -0.197 0.000 0.975 204 G CA 0.871 45.863 45.100 -0.180 0.000 0.642 204 G HN 1.163 nan 8.290 nan 0.000 0.536 205 E N -0.873 119.183 120.200 -0.240 0.000 2.429 205 E HA 0.778 5.204 4.350 0.127 0.000 0.276 205 E C -0.602 175.794 176.600 -0.340 0.000 0.953 205 E CA -1.386 54.862 56.400 -0.254 0.000 0.787 205 E CB 1.459 31.012 29.700 -0.245 0.000 1.307 205 E HN 0.171 nan 8.360 nan 0.000 0.458 206 L N 2.035 123.056 121.223 -0.337 0.000 2.309 206 L HA 0.341 4.757 4.340 0.127 0.000 0.282 206 L C -1.672 174.875 176.870 -0.539 0.000 1.036 206 L CA -1.935 52.626 54.840 -0.465 0.000 0.806 206 L CB 1.314 43.134 42.059 -0.399 0.000 1.220 206 L HN 0.599 nan 8.230 nan 0.000 0.429 207 P HA -0.090 nan 4.420 nan 0.000 0.215 207 P C -1.051 176.063 177.300 -0.309 0.000 1.157 207 P CA 1.086 63.715 63.100 -0.785 0.000 0.863 207 P CB 0.101 30.930 31.700 -1.452 0.000 0.787 208 W N -2.677 118.576 121.300 -0.078 0.000 3.083 208 W HA 0.446 5.203 4.660 0.161 0.000 0.333 208 W C 0.091 176.581 176.519 -0.048 0.000 1.217 208 W CA -0.864 56.472 57.345 -0.014 0.000 1.170 208 W CB -0.170 29.340 29.460 0.084 0.000 1.437 208 W HN -0.369 nan 8.180 nan 0.000 0.557 209 D N 0.564 121.100 120.400 0.227 0.000 2.117 209 D HA -0.140 4.576 4.640 0.127 0.000 0.197 209 D C 0.512 176.921 176.300 0.182 0.000 0.987 209 D CA 1.667 55.742 54.000 0.126 0.000 0.829 209 D CB 0.255 41.108 40.800 0.089 0.000 0.961 209 D HN 0.599 nan 8.370 nan 0.000 0.460 210 Q N -1.060 118.902 119.800 0.269 0.000 2.522 210 Q HA 0.376 4.792 4.340 0.127 0.000 0.285 210 Q C -3.109 172.850 176.000 -0.068 0.000 0.982 210 Q CA -1.709 54.202 55.803 0.181 0.000 0.805 210 Q CB 2.511 31.264 28.738 0.024 0.000 1.457 210 Q HN -0.228 nan 8.270 nan 0.000 0.394 211 P HA 0.197 nan 4.420 nan 0.000 0.231 211 P C -1.009 175.694 177.300 -0.994 0.000 1.811 211 P CA 0.055 62.435 63.100 -1.200 0.000 1.051 211 P CB 0.256 31.424 31.700 -0.887 0.000 1.951 212 S N 0.960 116.290 115.700 -0.617 0.000 2.542 212 S HA 0.240 4.787 4.470 0.127 0.000 0.293 212 S C 0.825 175.430 174.600 0.009 0.000 1.089 212 S CA -0.536 57.519 58.200 -0.242 0.000 0.961 212 S CB 1.652 64.772 63.200 -0.133 0.000 1.062 212 S HN 0.167 nan 8.310 nan 0.000 0.483 213 D N 1.797 122.234 120.400 0.060 0.000 2.178 213 D HA -0.107 4.610 4.640 0.127 0.000 0.201 213 D C 2.124 178.459 176.300 0.059 0.000 0.980 213 D CA 1.570 55.627 54.000 0.095 0.000 0.842 213 D CB -0.280 40.551 40.800 0.052 0.000 0.948 213 D HN 0.564 nan 8.370 nan 0.000 0.472 214 S N -0.337 115.381 115.700 0.030 0.000 2.382 214 S HA -0.152 4.395 4.470 0.127 0.000 0.228 214 S C 1.406 176.033 174.600 0.045 0.000 1.027 214 S CA 0.243 58.460 58.200 0.027 0.000 0.991 214 S CB -0.605 62.601 63.200 0.011 0.000 0.823 214 S HN 0.271 nan 8.310 nan 0.000 0.469 215 C N 2.708 122.040 119.300 0.053 0.000 2.648 215 C HA 0.322 4.858 4.460 0.127 0.000 0.415 215 C C 1.933 176.995 174.990 0.119 0.000 1.366 215 C CA -0.115 58.956 59.018 0.088 0.000 1.756 215 C CB 0.253 28.049 27.740 0.094 0.000 2.549 215 C HN 0.748 nan 8.230 nan 0.000 0.597 216 Q N 2.960 122.828 119.800 0.113 0.000 2.079 216 Q HA -0.126 4.290 4.340 0.127 0.000 0.200 216 Q C 1.786 177.879 176.000 0.154 0.000 0.974 216 Q CA 2.192 58.061 55.803 0.110 0.000 0.840 216 Q CB -0.028 28.763 28.738 0.088 0.000 0.898 216 Q HN 0.870 nan 8.270 nan 0.000 0.430 217 E N -1.051 119.278 120.200 0.215 0.000 2.077 217 E HA -0.172 4.255 4.350 0.127 0.000 0.193 217 E C 1.568 178.421 176.600 0.422 0.000 0.989 217 E CA 1.236 57.825 56.400 0.315 0.000 0.800 217 E CB -0.434 29.479 29.700 0.355 0.000 0.746 217 E HN 0.455 nan 8.360 nan 0.000 0.452 218 Y N 0.996 121.397 120.300 0.168 0.000 2.224 218 Y HA -0.201 4.421 4.550 0.120 0.000 0.289 218 Y C 2.221 178.131 175.900 0.017 0.000 1.146 218 Y CA 1.493 59.518 58.100 -0.126 0.000 1.182 218 Y CB -0.294 37.859 38.460 -0.512 0.000 0.983 218 Y HN -0.056 nan 8.280 nan 0.000 0.524 219 S N 0.190 115.887 115.700 -0.004 0.000 2.368 219 S HA -0.185 4.362 4.470 0.127 0.000 0.225 219 S C 1.531 176.095 174.600 -0.060 0.000 1.030 219 S CA 1.410 59.564 58.200 -0.076 0.000 0.999 219 S CB -0.359 62.845 63.200 0.006 0.000 0.844 219 S HN 0.544 nan 8.310 nan 0.000 0.459 220 D N 0.499 120.926 120.400 0.046 0.000 2.117 220 D HA -0.116 4.601 4.640 0.127 0.000 0.197 220 D C 1.514 177.840 176.300 0.043 0.000 0.987 220 D CA 0.660 54.693 54.000 0.054 0.000 0.829 220 D CB -0.357 40.509 40.800 0.109 0.000 0.961 220 D HN 0.564 nan 8.370 nan 0.000 0.460 221 W N 2.224 123.483 121.300 -0.068 0.000 2.358 221 W HA -0.159 4.606 4.660 0.176 0.000 0.303 221 W C 1.594 177.937 176.519 -0.292 0.000 1.208 221 W CA 0.940 58.171 57.345 -0.190 0.000 1.274 221 W CB -0.004 29.446 29.460 -0.017 0.000 1.138 221 W HN -0.048 nan 8.180 nan 0.000 0.515 222 K N 0.412 120.581 120.400 -0.385 0.000 2.097 222 K HA -0.181 4.216 4.320 0.127 0.000 0.206 222 K C 1.711 178.112 176.600 -0.332 0.000 1.049 222 K CA 1.653 57.670 56.287 -0.448 0.000 0.933 222 K CB -0.353 31.907 32.500 -0.400 0.000 0.717 222 K HN 0.259 nan 8.250 nan 0.000 0.442 223 E N 0.563 120.625 120.200 -0.231 0.000 2.427 223 E HA -0.061 4.365 4.350 0.127 0.000 0.196 223 E C -0.210 176.283 176.600 -0.179 0.000 1.028 223 E CA 0.247 56.553 56.400 -0.157 0.000 0.864 223 E CB 0.151 29.804 29.700 -0.078 0.000 0.813 223 E HN 0.142 nan 8.360 nan 0.000 0.514 224 K N 0.154 120.380 120.400 -0.290 0.000 3.291 224 K HA -0.160 4.236 4.320 0.127 0.000 0.290 224 K C -0.786 175.714 176.600 -0.167 0.000 1.235 224 K CA 0.434 56.541 56.287 -0.299 0.000 0.848 224 K CB -1.189 31.170 32.500 -0.236 0.000 1.295 224 K HN 0.059 nan 8.250 nan 0.000 0.497 225 K N 1.453 121.752 120.400 -0.169 0.000 2.155 225 K HA 0.038 4.434 4.320 0.127 0.000 0.240 225 K C 0.975 177.360 176.600 -0.359 0.000 1.193 225 K CA 0.535 56.637 56.287 -0.309 0.000 1.104 225 K CB 0.013 32.291 32.500 -0.369 0.000 1.558 225 K HN 0.243 nan 8.250 nan 0.000 0.313 226 T N -2.387 112.087 114.554 -0.134 0.000 3.188 226 T HA -0.021 4.405 4.350 0.127 0.000 0.250 226 T C 1.087 175.883 174.700 0.160 0.000 1.077 226 T CA -0.226 61.919 62.100 0.075 0.000 0.967 226 T CB -0.512 68.407 68.868 0.085 0.000 1.006 226 T HN 0.525 nan 8.240 nan 0.000 0.552 227 Y N 0.360 120.763 120.300 0.171 0.000 2.471 227 Y HA 0.651 5.281 4.550 0.132 0.000 0.286 227 Y C 0.131 176.109 175.900 0.130 0.000 1.188 227 Y CA -1.528 56.647 58.100 0.125 0.000 1.286 227 Y CB -0.583 37.923 38.460 0.077 0.000 1.072 227 Y HN 0.147 nan 8.280 nan 0.000 0.517 228 L N 0.817 122.027 121.223 -0.023 0.000 2.319 228 L HA 0.404 4.820 4.340 0.127 0.000 0.267 228 L C -0.308 176.574 176.870 0.020 0.000 1.011 228 L CA -1.330 53.520 54.840 0.016 0.000 0.818 228 L CB 0.998 43.016 42.059 -0.069 0.000 1.316 228 L HN -0.030 nan 8.230 nan 0.000 0.432 229 N N 2.328 120.984 118.700 -0.073 0.000 2.441 229 N HA 0.088 4.904 4.740 0.127 0.000 0.251 229 N C -1.809 173.406 175.510 -0.492 0.000 1.242 229 N CA -1.013 51.898 53.050 -0.230 0.000 0.898 229 N CB 0.657 39.036 38.487 -0.179 0.000 1.100 229 N HN 0.398 nan 8.380 nan 0.000 0.443 230 P HA 0.090 nan 4.420 nan 0.000 0.261 230 P C 0.583 177.547 177.300 -0.560 0.000 1.268 230 P CA 0.347 63.015 63.100 -0.720 0.000 0.833 230 P CB 0.037 31.229 31.700 -0.847 0.000 1.231 231 W N 1.220 122.470 121.300 -0.084 0.000 2.374 231 W HA -0.009 4.707 4.660 0.094 0.000 0.288 231 W C 2.427 178.930 176.519 -0.026 0.000 1.218 231 W CA 0.417 57.734 57.345 -0.046 0.000 1.245 231 W CB -0.847 28.638 29.460 0.041 0.000 1.126 231 W HN -0.053 nan 8.180 nan 0.000 0.545 232 K N 1.315 121.794 120.400 0.132 0.000 2.057 232 K HA -0.187 4.209 4.320 0.127 0.000 0.207 232 K C 1.834 178.456 176.600 0.037 0.000 1.049 232 K CA 1.600 57.943 56.287 0.094 0.000 0.931 232 K CB -0.092 32.448 32.500 0.067 0.000 0.714 232 K HN 0.030 nan 8.250 nan 0.000 0.440 233 K N 0.163 120.549 120.400 -0.025 0.000 2.097 233 K HA -0.049 4.347 4.320 0.127 0.000 0.206 233 K C 0.491 177.066 176.600 -0.041 0.000 1.049 233 K CA 0.723 56.980 56.287 -0.050 0.000 0.933 233 K CB -0.126 32.311 32.500 -0.105 0.000 0.717 233 K HN 0.125 nan 8.250 nan 0.000 0.442 234 I N 2.170 122.719 120.570 -0.034 0.000 2.588 234 I HA -0.056 4.191 4.170 0.127 0.000 0.283 234 I C 0.420 176.525 176.117 -0.019 0.000 1.119 234 I CA -0.458 60.814 61.300 -0.045 0.000 1.419 234 I CB 0.486 38.469 38.000 -0.028 0.000 1.394 234 I HN 0.090 nan 8.210 nan 0.000 0.562 235 D N 3.151 123.516 120.400 -0.058 0.000 2.368 235 D HA 0.006 4.722 4.640 0.127 0.000 0.240 235 D C 1.280 177.562 176.300 -0.029 0.000 1.169 235 D CA 0.210 54.193 54.000 -0.028 0.000 0.906 235 D CB 1.036 41.826 40.800 -0.017 0.000 1.187 235 D HN 0.573 nan 8.370 nan 0.000 0.435 236 S N 1.611 117.319 115.700 0.012 0.000 2.382 236 S HA -0.210 4.337 4.470 0.127 0.000 0.228 236 S C 2.012 176.620 174.600 0.013 0.000 1.027 236 S CA 0.961 59.178 58.200 0.029 0.000 0.991 236 S CB -0.642 62.582 63.200 0.040 0.000 0.823 236 S HN 0.525 nan 8.310 nan 0.000 0.469 237 A N 3.021 125.851 122.820 0.017 0.000 1.877 237 A HA 0.124 4.521 4.320 0.127 0.000 0.216 237 A C 0.193 177.701 177.584 -0.125 0.000 1.186 237 A CA 1.390 53.460 52.037 0.056 0.000 0.620 237 A CB -1.736 17.398 19.000 0.222 0.000 0.822 237 A HN 0.524 nan 8.150 nan 0.000 0.443 238 P HA -0.098 nan 4.420 nan 0.000 0.217 238 P C 1.590 178.627 177.300 -0.438 0.000 1.151 238 P CA 0.590 63.108 63.100 -0.970 0.000 0.828 238 P CB -0.045 31.046 31.700 -1.015 0.000 0.788 239 L N -0.227 120.881 121.223 -0.192 0.000 2.083 239 L HA -0.078 4.338 4.340 0.127 0.000 0.209 239 L C 2.205 179.153 176.870 0.130 0.000 1.083 239 L CA 1.795 56.632 54.840 -0.005 0.000 0.752 239 L CB -1.602 40.512 42.059 0.092 0.000 0.899 239 L HN -0.126 nan 8.230 nan 0.000 0.433 240 A N -0.860 122.024 122.820 0.106 0.000 1.902 240 A HA -0.213 4.183 4.320 0.127 0.000 0.217 240 A C 2.215 179.880 177.584 0.136 0.000 1.181 240 A CA 1.891 54.012 52.037 0.140 0.000 0.623 240 A CB -0.927 18.120 19.000 0.078 0.000 0.818 240 A HN 0.453 nan 8.150 nan 0.000 0.443 241 L N -0.349 120.922 121.223 0.079 0.000 2.056 241 L HA -0.054 4.362 4.340 0.127 0.000 0.207 241 L C 2.197 179.108 176.870 0.068 0.000 1.078 241 L CA 1.596 56.493 54.840 0.095 0.000 0.749 241 L CB -0.541 41.579 42.059 0.102 0.000 0.901 241 L HN 0.382 nan 8.230 nan 0.000 0.433 242 L N -1.196 120.026 121.223 -0.002 0.000 2.083 242 L HA -0.240 4.177 4.340 0.127 0.000 0.209 242 L C 2.484 179.427 176.870 0.121 0.000 1.083 242 L CA 1.335 56.155 54.840 -0.033 0.000 0.752 242 L CB -0.658 41.319 42.059 -0.136 0.000 0.899 242 L HN 0.380 nan 8.230 nan 0.000 0.433 243 H N -0.092 119.082 119.070 0.173 0.000 2.352 243 H HA -0.157 4.481 4.556 0.136 0.000 0.299 243 H C 2.247 177.642 175.328 0.111 0.000 1.097 243 H CA 1.544 57.673 56.048 0.135 0.000 1.311 243 H CB 0.146 29.865 29.762 -0.072 0.000 1.377 243 H HN 0.188 nan 8.280 nan 0.000 0.504 244 K N -0.101 120.425 120.400 0.210 0.000 2.097 244 K HA -0.078 4.319 4.320 0.127 0.000 0.205 244 K C 1.944 178.641 176.600 0.161 0.000 1.050 244 K CA 1.251 57.631 56.287 0.155 0.000 0.938 244 K CB 0.122 32.698 32.500 0.127 0.000 0.718 244 K HN 0.293 nan 8.250 nan 0.000 0.442 245 I N 0.937 121.592 120.570 0.141 0.000 2.235 245 I HA -0.166 4.080 4.170 0.127 0.000 0.241 245 I C 0.982 177.160 176.117 0.101 0.000 1.085 245 I CA 0.796 62.166 61.300 0.116 0.000 1.378 245 I CB 0.012 38.046 38.000 0.057 0.000 1.076 245 I HN 0.013 nan 8.210 nan 0.000 0.415 246 L N 2.239 123.462 121.223 0.000 0.000 2.583 246 L HA 0.190 4.607 4.340 0.127 0.000 0.239 246 L C -0.525 176.635 176.870 0.483 0.000 1.347 246 L CA -0.278 54.480 54.840 -0.138 0.000 1.246 246 L CB -0.464 41.286 42.059 -0.516 0.000 1.496 246 L HN -0.055 nan 8.230 nan 0.000 0.413 247 V N 0.929 121.137 119.914 0.491 0.000 2.364 247 V HA 0.043 4.240 4.120 0.127 0.000 0.272 247 V C 1.399 177.779 176.094 0.477 0.000 1.036 247 V CA -0.178 62.363 62.300 0.401 0.000 0.880 247 V CB 1.677 33.648 31.823 0.246 0.000 0.991 247 V HN 0.592 nan 8.190 nan 0.000 0.460 248 E N 4.179 124.614 120.200 0.392 0.000 2.130 248 E HA -0.212 4.214 4.350 0.127 0.000 0.196 248 E C 1.141 177.819 176.600 0.129 0.000 0.998 248 E CA 0.805 57.365 56.400 0.268 0.000 0.806 248 E CB 0.115 29.944 29.700 0.215 0.000 0.738 248 E HN 0.711 nan 8.360 nan 0.000 0.459 249 N N 1.101 119.875 118.700 0.122 0.000 2.402 249 N HA -0.005 4.812 4.740 0.127 0.000 0.259 249 N C -1.882 173.692 175.510 0.107 0.000 1.167 249 N CA -1.611 51.491 53.050 0.087 0.000 0.949 249 N CB 1.199 39.728 38.487 0.070 0.000 1.212 249 N HN 0.020 nan 8.380 nan 0.000 0.493 250 P HA -0.096 nan 4.420 nan 0.000 0.221 250 P C 0.791 178.157 177.300 0.110 0.000 1.145 250 P CA 0.946 64.114 63.100 0.113 0.000 0.795 250 P CB 0.412 32.170 31.700 0.097 0.000 0.775 251 S N -0.173 115.584 115.700 0.095 0.000 2.414 251 S HA 0.073 4.619 4.470 0.127 0.000 0.227 251 S C 2.060 176.697 174.600 0.063 0.000 1.022 251 S CA 0.997 59.240 58.200 0.071 0.000 0.958 251 S CB -0.507 62.734 63.200 0.068 0.000 0.797 251 S HN 0.223 nan 8.310 nan 0.000 0.493 252 A N 0.945 123.810 122.820 0.075 0.000 2.218 252 A HA 0.224 4.620 4.320 0.127 0.000 0.209 252 A C 1.068 178.709 177.584 0.094 0.000 1.168 252 A CA -0.121 51.959 52.037 0.071 0.000 0.804 252 A CB -0.149 18.890 19.000 0.064 0.000 0.834 252 A HN 0.333 nan 8.150 nan 0.000 0.482 253 R N 0.589 121.162 120.500 0.122 0.000 2.522 253 R HA 0.233 4.649 4.340 0.127 0.000 0.284 253 R C 0.062 176.435 176.300 0.123 0.000 1.032 253 R CA -0.203 55.991 56.100 0.156 0.000 1.049 253 R CB 0.084 30.510 30.300 0.210 0.000 0.956 253 R HN 0.457 nan 8.270 nan 0.000 0.422 254 I N 3.460 124.104 120.570 0.123 0.000 2.993 254 I HA -0.131 4.116 4.170 0.127 0.000 0.301 254 I C 0.554 176.727 176.117 0.093 0.000 1.229 254 I CA 0.979 62.339 61.300 0.099 0.000 1.435 254 I CB 0.648 38.711 38.000 0.105 0.000 1.328 254 I HN 0.812 nan 8.210 nan 0.000 0.584 255 T N 4.385 118.979 114.554 0.067 0.000 2.927 255 T HA 0.372 4.799 4.350 0.127 0.000 0.281 255 T C 1.366 176.089 174.700 0.038 0.000 0.998 255 T CA -0.784 61.351 62.100 0.057 0.000 1.019 255 T CB 1.514 70.409 68.868 0.044 0.000 1.061 255 T HN 0.506 nan 8.240 nan 0.000 0.518 256 I N 0.932 121.519 120.570 0.028 0.000 2.286 256 I HA -0.048 4.198 4.170 0.127 0.000 0.248 256 I C -0.723 175.365 176.117 -0.048 0.000 1.115 256 I CA 0.931 62.218 61.300 -0.021 0.000 1.392 256 I CB -1.270 36.709 38.000 -0.035 0.000 1.065 256 I HN 0.512 nan 8.210 nan 0.000 0.418 257 P HA -0.138 nan 4.420 nan 0.000 0.216 257 P C 1.051 178.334 177.300 -0.028 0.000 1.153 257 P CA 1.412 64.502 63.100 -0.017 0.000 0.848 257 P CB -0.029 31.676 31.700 0.010 0.000 0.787 258 D N -0.997 119.397 120.400 -0.010 0.000 2.178 258 D HA -0.086 4.631 4.640 0.127 0.000 0.202 258 D C 1.929 178.218 176.300 -0.019 0.000 0.974 258 D CA 0.836 54.837 54.000 0.002 0.000 0.841 258 D CB -0.551 40.266 40.800 0.028 0.000 0.953 258 D HN 0.201 nan 8.370 nan 0.000 0.478 259 I N 0.964 121.497 120.570 -0.062 0.000 2.286 259 I HA -0.240 4.007 4.170 0.127 0.000 0.248 259 I C 2.209 178.088 176.117 -0.398 0.000 1.115 259 I CA 1.000 62.227 61.300 -0.122 0.000 1.392 259 I CB -0.107 37.830 38.000 -0.105 0.000 1.065 259 I HN -0.041 nan 8.210 nan 0.000 0.418 260 K N 1.167 121.303 120.400 -0.440 0.000 2.097 260 K HA -0.171 4.225 4.320 0.127 0.000 0.206 260 K C 1.897 178.473 176.600 -0.040 0.000 1.049 260 K CA 1.233 57.262 56.287 -0.430 0.000 0.933 260 K CB -0.215 32.193 32.500 -0.153 0.000 0.717 260 K HN 0.363 nan 8.250 nan 0.000 0.442 261 K N 1.267 121.661 120.400 -0.010 0.000 2.439 261 K HA -0.061 4.336 4.320 0.127 0.000 0.197 261 K C 0.423 177.086 176.600 0.106 0.000 1.041 261 K CA 0.219 56.541 56.287 0.059 0.000 0.970 261 K CB -0.123 32.401 32.500 0.041 0.000 0.773 261 K HN 0.171 nan 8.250 nan 0.000 0.479 262 D N 0.898 121.374 120.400 0.127 0.000 2.449 262 D HA -0.069 4.648 4.640 0.127 0.000 0.236 262 D C 1.100 177.548 176.300 0.246 0.000 1.149 262 D CA 0.169 54.287 54.000 0.197 0.000 0.878 262 D CB 0.888 41.844 40.800 0.261 0.000 1.198 262 D HN -0.063 nan 8.370 nan 0.000 0.446 263 R N 2.671 123.302 120.500 0.218 0.000 2.081 263 R HA -0.137 4.279 4.340 0.127 0.000 0.235 263 R C 1.795 178.241 176.300 0.242 0.000 1.131 263 R CA 1.302 57.520 56.100 0.197 0.000 0.960 263 R CB -0.392 30.004 30.300 0.159 0.000 0.856 263 R HN 0.787 nan 8.270 nan 0.000 0.436 264 W N 0.296 121.678 121.300 0.137 0.000 2.388 264 W HA -0.237 4.497 4.660 0.122 0.000 0.294 264 W C 1.781 178.405 176.519 0.176 0.000 1.212 264 W CA 1.463 58.880 57.345 0.121 0.000 1.271 264 W CB -0.535 28.977 29.460 0.086 0.000 1.126 264 W HN 0.168 nan 8.180 nan 0.000 0.535 265 Y N 1.405 121.777 120.300 0.120 0.000 2.207 265 Y HA -0.220 4.400 4.550 0.116 0.000 0.287 265 Y C 1.732 177.641 175.900 0.016 0.000 1.156 265 Y CA 2.263 60.394 58.100 0.050 0.000 1.182 265 Y CB -0.452 38.175 38.460 0.278 0.000 0.979 265 Y HN -0.085 nan 8.280 nan 0.000 0.521 266 N N 0.552 119.309 118.700 0.096 0.000 2.235 266 N HA 0.021 4.837 4.740 0.127 0.000 0.209 266 N C -0.426 175.050 175.510 -0.058 0.000 1.122 266 N CA 0.092 53.144 53.050 0.004 0.000 0.845 266 N CB 0.236 38.775 38.487 0.087 0.000 1.004 266 N HN 0.240 nan 8.380 nan 0.000 0.499 267 K N 2.317 122.640 120.400 -0.128 0.000 2.297 267 K HA 0.239 4.636 4.320 0.127 0.000 0.286 267 K C -2.591 173.923 176.600 -0.144 0.000 1.053 267 K CA -1.561 54.659 56.287 -0.111 0.000 0.940 267 K CB 0.892 33.327 32.500 -0.109 0.000 1.019 267 K HN -0.189 nan 8.250 nan 0.000 0.475 268 P HA 0.095 nan 4.420 nan 0.000 0.274 268 P C -1.016 176.241 177.300 -0.071 0.000 1.291 268 P CA 0.142 63.197 63.100 -0.076 0.000 0.815 268 P CB 0.456 32.128 31.700 -0.046 0.000 0.897 269 L N 0.000 121.167 121.223 -0.093 0.000 2.949 269 L HA 0.000 4.416 4.340 0.127 0.000 0.249 269 L CA 0.000 54.799 54.840 -0.069 0.000 0.813 269 L CB 0.000 42.008 42.059 -0.085 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502