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 3b8n_1_A DATA FIRST_RESID 65 DATA SEQUENCE WTSAAVVTPP EPVQWQELEK TFTKLRVLDL DIKIDRTEAF NLFIKKFQSV DATA SEQUENCE SLLEEYLRSS PYVMDQXXXX XXXXLDLHRA IVALSEKMKA VDDXXXXXXX DATA SEQUENCE XXSLYTSWTL SFTAPTSEEA QTVLSGYIDY ISALVVKESI ENVRNKLEIK DATA SEQUENCE TQFEKEKLAQ DRIKMKNQLD ANIQRLNYSL DIANAAGIKK PVYXXXXXXX DATA SEQUENCE XDPDFSISLG ADGIERKLEI EKAVTDVAEL NGELRNRQYL VEQLTKANIN DATA SEQUENCE DVNFTPFKYQ LSPSLP 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 65 W HA 0.000 nan 4.660 nan 0.000 0.303 65 W C 0.000 176.498 176.519 -0.035 0.000 1.175 65 W CA 0.000 57.337 57.345 -0.013 0.000 1.226 65 W CB 0.000 29.448 29.460 -0.020 0.000 1.126 66 T N 2.270 116.674 114.554 -0.251 0.000 2.890 66 T HA 0.418 4.768 4.350 -0.000 0.000 0.295 66 T C -0.625 174.020 174.700 -0.091 0.000 0.993 66 T CA -0.346 61.583 62.100 -0.285 0.000 0.979 66 T CB 1.830 70.454 68.868 -0.406 0.000 0.967 66 T HN 0.102 nan 8.240 nan 0.000 0.441 67 S N 2.363 118.055 115.700 -0.013 0.000 2.541 67 S HA 0.831 5.301 4.470 -0.000 0.000 0.283 67 S C -0.314 174.318 174.600 0.052 0.000 1.196 67 S CA -0.499 57.727 58.200 0.044 0.000 1.062 67 S CB 0.520 63.780 63.200 0.101 0.000 1.009 67 S HN 0.922 nan 8.310 nan 0.000 0.502 68 A N 2.740 125.579 122.820 0.032 0.000 2.454 68 A HA 0.938 5.258 4.320 -0.000 0.000 0.302 68 A C -0.757 176.838 177.584 0.018 0.000 1.079 68 A CA -0.544 51.516 52.037 0.037 0.000 0.731 68 A CB 1.592 20.602 19.000 0.017 0.000 1.299 68 A HN 1.374 nan 8.150 nan 0.000 0.413 69 A N 0.544 123.386 122.820 0.036 0.000 2.422 69 A HA 0.704 5.024 4.320 -0.000 0.000 0.302 69 A C -1.198 176.430 177.584 0.074 0.000 1.041 69 A CA -0.446 51.602 52.037 0.017 0.000 0.708 69 A CB 1.455 20.485 19.000 0.049 0.000 1.257 69 A HN 1.302 nan 8.150 nan 0.000 0.414 70 V N 1.817 121.791 119.914 0.101 0.000 2.459 70 V HA 0.674 4.794 4.120 -0.000 0.000 0.295 70 V C -0.492 175.741 176.094 0.231 0.000 1.029 70 V CA -0.563 61.829 62.300 0.153 0.000 0.874 70 V CB 1.467 33.367 31.823 0.128 0.000 0.985 70 V HN 0.786 nan 8.190 nan 0.000 0.438 71 V N 4.008 124.066 119.914 0.241 0.000 2.760 71 V HA 0.762 4.882 4.120 -0.000 0.000 0.309 71 V C -0.400 175.882 176.094 0.313 0.000 1.077 71 V CA 0.049 62.481 62.300 0.219 0.000 0.910 71 V CB 2.603 34.457 31.823 0.052 0.000 1.008 71 V HN 1.000 nan 8.190 nan 0.000 0.424 72 T N 7.087 121.748 114.554 0.179 0.000 2.903 72 T HA 0.630 4.980 4.350 -0.000 0.000 0.299 72 T C -2.974 171.478 174.700 -0.414 0.000 1.093 72 T CA -1.799 60.229 62.100 -0.121 0.000 1.002 72 T CB 2.294 71.130 68.868 -0.052 0.000 1.127 72 T HN 0.461 nan 8.240 nan 0.000 0.488 73 P HA 0.150 nan 4.420 nan 0.000 0.264 73 P C -2.509 174.615 177.300 -0.294 0.000 1.179 73 P CA -0.762 61.944 63.100 -0.657 0.000 0.763 73 P CB -0.237 31.123 31.700 -0.567 0.000 0.806 74 P HA 0.153 nan 4.420 nan 0.000 0.272 74 P C -0.387 176.732 177.300 -0.302 0.000 1.223 74 P CA 0.148 63.114 63.100 -0.222 0.000 0.784 74 P CB 0.784 32.355 31.700 -0.214 0.000 0.923 75 E N 2.213 122.294 120.200 -0.198 0.000 2.250 75 E HA 0.221 4.571 4.350 -0.000 0.000 0.269 75 E C -1.556 174.955 176.600 -0.148 0.000 1.018 75 E CA -1.821 54.471 56.400 -0.179 0.000 0.873 75 E CB 0.400 30.027 29.700 -0.121 0.000 1.134 75 E HN 0.300 nan 8.360 nan 0.000 0.403 76 P HA -0.189 nan 4.420 nan 0.000 0.218 76 P C 1.365 178.683 177.300 0.029 0.000 1.148 76 P CA 0.994 64.050 63.100 -0.073 0.000 0.822 76 P CB -0.068 31.596 31.700 -0.061 0.000 0.784 77 V N -1.775 118.145 119.914 0.009 0.000 2.688 77 V HA -0.267 3.853 4.120 -0.000 0.000 0.256 77 V C 1.770 177.902 176.094 0.064 0.000 1.084 77 V CA 1.730 64.046 62.300 0.027 0.000 1.103 77 V CB -1.826 29.999 31.823 0.004 0.000 0.688 77 V HN 0.159 nan 8.190 nan 0.000 0.480 78 Q N -1.626 118.241 119.800 0.113 0.000 2.425 78 Q HA 0.074 4.414 4.340 -0.000 0.000 0.204 78 Q C 1.750 177.932 176.000 0.304 0.000 0.933 78 Q CA 0.793 56.704 55.803 0.180 0.000 0.939 78 Q CB -0.028 28.829 28.738 0.200 0.000 1.044 78 Q HN 0.833 nan 8.270 nan 0.000 0.513 79 W N 0.685 121.919 121.300 -0.111 0.000 3.278 79 W HA 0.043 4.703 4.660 -0.000 0.000 0.308 79 W C 1.533 177.948 176.519 -0.173 0.000 1.253 79 W CA -0.012 57.231 57.345 -0.170 0.000 1.759 79 W CB 0.718 30.092 29.460 -0.143 0.000 1.093 79 W HN 0.283 nan 8.180 nan 0.000 0.648 80 Q N 1.203 121.026 119.800 0.039 0.000 2.084 80 Q HA -0.244 4.096 4.340 -0.000 0.000 0.202 80 Q C 1.893 177.822 176.000 -0.120 0.000 0.978 80 Q CA 1.939 57.726 55.803 -0.026 0.000 0.844 80 Q CB -0.356 28.376 28.738 -0.010 0.000 0.898 80 Q HN 0.277 nan 8.270 nan 0.000 0.426 81 E N -0.617 119.490 120.200 -0.155 0.000 2.077 81 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 81 E C 1.922 178.316 176.600 -0.344 0.000 0.989 81 E CA 1.107 57.387 56.400 -0.200 0.000 0.800 81 E CB -0.152 29.453 29.700 -0.159 0.000 0.746 81 E HN 0.426 nan 8.360 nan 0.000 0.452 82 L N 0.464 121.366 121.223 -0.534 0.000 2.042 82 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 82 L C 2.519 178.818 176.870 -0.951 0.000 1.076 82 L CA 1.416 55.709 54.840 -0.911 0.000 0.749 82 L CB -0.231 41.051 42.059 -1.295 0.000 0.893 82 L HN 0.152 nan 8.230 nan 0.000 0.432 83 E N -0.004 119.902 120.200 -0.490 0.000 2.204 83 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 83 E C 2.106 178.617 176.600 -0.149 0.000 0.989 83 E CA 0.943 57.218 56.400 -0.208 0.000 0.824 83 E CB 0.160 29.869 29.700 0.016 0.000 0.756 83 E HN 0.253 nan 8.360 nan 0.000 0.477 84 K N -0.715 119.580 120.400 -0.176 0.000 2.057 84 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 84 K C 2.098 178.624 176.600 -0.123 0.000 1.049 84 K CA 1.650 57.868 56.287 -0.115 0.000 0.931 84 K CB -0.118 32.321 32.500 -0.101 0.000 0.714 84 K HN 0.127 nan 8.250 nan 0.000 0.440 85 T N 0.974 115.391 114.554 -0.229 0.000 2.746 85 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 85 T C 1.559 176.232 174.700 -0.044 0.000 1.039 85 T CA 1.240 63.228 62.100 -0.187 0.000 1.142 85 T CB -0.339 68.355 68.868 -0.292 0.000 0.866 85 T HN 0.198 nan 8.240 nan 0.000 0.444 86 F N 1.398 121.307 119.950 -0.069 0.000 2.451 86 F HA -0.080 4.447 4.527 -0.000 0.000 0.299 86 F C 2.578 178.357 175.800 -0.035 0.000 1.101 86 F CA 0.266 58.235 58.000 -0.052 0.000 1.436 86 F CB -0.452 38.520 39.000 -0.047 0.000 1.074 86 F HN 0.168 nan 8.300 nan 0.000 0.553 87 T N -1.002 113.630 114.554 0.130 0.000 3.031 87 T HA -0.051 4.299 4.350 -0.000 0.000 0.254 87 T C 1.748 176.473 174.700 0.043 0.000 1.060 87 T CA 0.347 62.491 62.100 0.074 0.000 1.135 87 T CB -0.013 68.882 68.868 0.046 0.000 0.896 87 T HN 0.110 nan 8.240 nan 0.000 0.472 88 K N 1.009 121.426 120.400 0.028 0.000 2.044 88 K HA -0.045 4.275 4.320 -0.000 0.000 0.210 88 K C 2.044 178.657 176.600 0.021 0.000 1.049 88 K CA 1.266 57.562 56.287 0.015 0.000 0.927 88 K CB -0.325 32.176 32.500 0.002 0.000 0.713 88 K HN 0.287 nan 8.250 nan 0.000 0.443 89 L N -0.223 121.027 121.223 0.046 0.000 2.156 89 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 89 L C 2.569 179.452 176.870 0.021 0.000 1.095 89 L CA 0.757 55.619 54.840 0.037 0.000 0.770 89 L CB -0.278 41.823 42.059 0.070 0.000 0.914 89 L HN 0.150 nan 8.230 nan 0.000 0.439 90 R N 0.081 120.601 120.500 0.033 0.000 2.096 90 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 90 R C 2.149 178.453 176.300 0.006 0.000 1.127 90 R CA 1.180 57.289 56.100 0.015 0.000 0.968 90 R CB -0.161 30.155 30.300 0.027 0.000 0.861 90 R HN 0.105 nan 8.270 nan 0.000 0.440 91 V N 0.603 120.522 119.914 0.008 0.000 2.490 91 V HA -0.171 3.949 4.120 -0.000 0.000 0.250 91 V C 1.350 177.436 176.094 -0.013 0.000 1.061 91 V CA 1.089 63.390 62.300 0.002 0.000 1.064 91 V CB -0.263 31.563 31.823 0.005 0.000 0.670 91 V HN 0.254 nan 8.190 nan 0.000 0.461 92 L N 0.564 121.774 121.223 -0.021 0.000 2.672 92 L HA 0.204 4.544 4.340 -0.000 0.000 0.236 92 L C 0.935 177.788 176.870 -0.027 0.000 1.186 92 L CA 0.945 55.760 54.840 -0.042 0.000 0.977 92 L CB -1.646 40.385 42.059 -0.048 0.000 1.203 92 L HN 0.556 nan 8.230 nan 0.000 0.448 93 D N -0.735 119.655 120.400 -0.016 0.000 3.041 93 D HA -0.260 4.380 4.640 -0.000 0.000 0.220 93 D C -0.110 176.180 176.300 -0.017 0.000 1.157 93 D CA 0.648 54.641 54.000 -0.012 0.000 0.876 93 D CB -0.984 39.813 40.800 -0.005 0.000 1.107 93 D HN 0.213 nan 8.370 nan 0.000 0.422 94 L N 0.945 122.157 121.223 -0.020 0.000 2.324 94 L HA 0.346 4.686 4.340 -0.000 0.000 0.274 94 L C -0.564 176.280 176.870 -0.044 0.000 1.012 94 L CA -0.674 54.148 54.840 -0.030 0.000 0.859 94 L CB 1.066 43.112 42.059 -0.021 0.000 1.224 94 L HN -0.015 nan 8.230 nan 0.000 0.429 95 D N 5.071 125.433 120.400 -0.063 0.000 2.380 95 D HA 0.364 5.004 4.640 -0.000 0.000 0.230 95 D C -0.652 175.559 176.300 -0.149 0.000 1.154 95 D CA -0.057 53.892 54.000 -0.086 0.000 0.859 95 D CB 0.990 41.748 40.800 -0.068 0.000 1.045 95 D HN 0.168 nan 8.370 nan 0.000 0.495 96 I N 3.138 123.561 120.570 -0.244 0.000 2.619 96 I HA 0.315 4.484 4.170 -0.000 0.000 0.292 96 I C -0.207 175.376 176.117 -0.890 0.000 1.100 96 I CA -0.757 60.287 61.300 -0.427 0.000 1.043 96 I CB 2.012 39.824 38.000 -0.313 0.000 1.239 96 I HN 0.251 nan 8.210 nan 0.000 0.420 97 K N 6.383 126.338 120.400 -0.741 0.000 2.385 97 K HA 0.721 5.041 4.320 -0.000 0.000 0.248 97 K C -1.144 175.212 176.600 -0.406 0.000 0.955 97 K CA -0.838 55.014 56.287 -0.725 0.000 0.816 97 K CB 2.760 35.119 32.500 -0.235 0.000 1.250 97 K HN 0.338 nan 8.250 nan 0.000 0.434 98 I N 1.395 121.966 120.570 0.002 0.000 2.359 98 I HA 0.099 4.269 4.170 -0.000 0.000 0.284 98 I C -0.597 175.741 176.117 0.370 0.000 1.018 98 I CA -0.694 60.743 61.300 0.228 0.000 1.173 98 I CB 1.342 39.502 38.000 0.268 0.000 1.326 98 I HN 0.636 nan 8.210 nan 0.000 0.462 99 D N 4.420 124.929 120.400 0.183 0.000 2.450 99 D HA 0.063 4.703 4.640 -0.000 0.000 0.247 99 D C 1.359 177.701 176.300 0.070 0.000 1.162 99 D CA 0.098 54.158 54.000 0.099 0.000 0.879 99 D CB 0.940 41.765 40.800 0.041 0.000 1.163 99 D HN 0.334 nan 8.370 nan 0.000 0.472 100 R N 1.481 121.856 120.500 -0.208 0.000 2.103 100 R HA -0.136 4.204 4.340 -0.000 0.000 0.242 100 R C 2.037 178.244 176.300 -0.155 0.000 1.142 100 R CA 1.841 57.630 56.100 -0.519 0.000 0.960 100 R CB -0.400 29.378 30.300 -0.870 0.000 0.858 100 R HN 0.475 nan 8.270 nan 0.000 0.439 101 T N 0.324 114.831 114.554 -0.077 0.000 2.821 101 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 101 T C 1.411 176.207 174.700 0.160 0.000 1.046 101 T CA 1.300 63.427 62.100 0.044 0.000 1.139 101 T CB -0.083 68.796 68.868 0.017 0.000 0.871 101 T HN 0.368 nan 8.240 nan 0.000 0.454 102 E N 0.855 121.125 120.200 0.118 0.000 2.106 102 E HA -0.012 4.338 4.350 -0.000 0.000 0.192 102 E C 2.553 179.255 176.600 0.170 0.000 0.984 102 E CA 0.816 57.292 56.400 0.128 0.000 0.806 102 E CB -0.160 29.598 29.700 0.097 0.000 0.750 102 E HN 0.451 nan 8.360 nan 0.000 0.458 103 A N 1.255 124.216 122.820 0.235 0.000 1.877 103 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 103 A C 1.986 179.751 177.584 0.301 0.000 1.186 103 A CA 1.216 53.446 52.037 0.321 0.000 0.620 103 A CB -0.807 18.516 19.000 0.537 0.000 0.822 103 A HN 0.342 nan 8.150 nan 0.000 0.443 104 F N 1.486 121.518 119.950 0.138 0.000 2.069 104 F HA -0.260 4.267 4.527 -0.000 0.000 0.298 104 F C 1.948 177.797 175.800 0.081 0.000 1.113 104 F CA 2.346 60.415 58.000 0.115 0.000 1.214 104 F CB -0.711 38.313 39.000 0.040 0.000 0.978 104 F HN 0.346 nan 8.300 nan 0.000 0.474 105 N N 0.088 118.807 118.700 0.032 0.000 2.205 105 N HA -0.220 4.520 4.740 -0.000 0.000 0.186 105 N C 1.711 177.131 175.510 -0.149 0.000 1.015 105 N CA 1.095 54.071 53.050 -0.123 0.000 0.862 105 N CB -0.269 38.240 38.487 0.037 0.000 0.986 105 N HN 0.270 nan 8.380 nan 0.000 0.429 106 L N 0.220 121.426 121.223 -0.028 0.000 2.056 106 L HA -0.038 4.302 4.340 -0.000 0.000 0.207 106 L C 1.828 178.668 176.870 -0.050 0.000 1.078 106 L CA 1.359 56.193 54.840 -0.011 0.000 0.749 106 L CB -0.768 41.332 42.059 0.068 0.000 0.901 106 L HN 0.100 nan 8.230 nan 0.000 0.433 107 F N -0.095 119.744 119.950 -0.184 0.000 2.095 107 F HA -0.271 4.256 4.527 -0.000 0.000 0.298 107 F C 2.205 177.813 175.800 -0.319 0.000 1.104 107 F CA 1.774 59.645 58.000 -0.214 0.000 1.232 107 F CB -0.251 38.643 39.000 -0.177 0.000 0.987 107 F HN 0.049 nan 8.300 nan 0.000 0.475 108 I N 0.905 121.097 120.570 -0.630 0.000 2.179 108 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 108 I C 2.451 178.276 176.117 -0.485 0.000 1.088 108 I CA 1.618 62.419 61.300 -0.832 0.000 1.357 108 I CB -1.602 35.632 38.000 -1.277 0.000 1.051 108 I HN 0.252 nan 8.210 nan 0.000 0.409 109 K N 1.421 121.619 120.400 -0.336 0.000 2.032 109 K HA -0.217 4.103 4.320 -0.000 0.000 0.209 109 K C 2.129 178.654 176.600 -0.127 0.000 1.048 109 K CA 1.668 57.854 56.287 -0.170 0.000 0.927 109 K CB 0.002 32.438 32.500 -0.108 0.000 0.712 109 K HN 0.222 nan 8.250 nan 0.000 0.441 110 K N -0.336 119.967 120.400 -0.161 0.000 2.097 110 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 110 K C 2.029 178.546 176.600 -0.138 0.000 1.049 110 K CA 1.387 57.595 56.287 -0.131 0.000 0.933 110 K CB -0.247 32.166 32.500 -0.144 0.000 0.717 110 K HN 0.163 nan 8.250 nan 0.000 0.442 111 F N 2.621 122.306 119.950 -0.441 0.000 2.126 111 F HA -0.226 4.301 4.527 -0.000 0.000 0.299 111 F C 2.086 177.854 175.800 -0.053 0.000 1.096 111 F CA 1.561 59.326 58.000 -0.391 0.000 1.255 111 F CB 0.063 38.653 39.000 -0.683 0.000 0.997 111 F HN 0.029 nan 8.300 nan 0.000 0.479 112 Q N -0.459 119.407 119.800 0.110 0.000 2.488 112 Q HA -0.050 4.290 4.340 -0.000 0.000 0.211 112 Q C 0.899 176.920 176.000 0.035 0.000 0.967 112 Q CA 0.560 56.427 55.803 0.107 0.000 0.926 112 Q CB -0.219 28.576 28.738 0.096 0.000 0.992 112 Q HN 0.248 nan 8.270 nan 0.000 0.506 113 S N 0.615 116.323 115.700 0.013 0.000 2.430 113 S HA 0.096 4.566 4.470 -0.000 0.000 0.282 113 S C 1.300 175.906 174.600 0.010 0.000 1.186 113 S CA -0.530 57.679 58.200 0.016 0.000 1.060 113 S CB 0.818 64.029 63.200 0.020 0.000 0.966 113 S HN 0.056 nan 8.310 nan 0.000 0.501 114 V N 5.621 125.534 119.914 -0.003 0.000 2.332 114 V HA -0.134 3.986 4.120 -0.000 0.000 0.248 114 V C 2.629 178.711 176.094 -0.020 0.000 1.055 114 V CA 2.313 64.596 62.300 -0.028 0.000 1.038 114 V CB -1.131 30.683 31.823 -0.016 0.000 0.651 114 V HN 0.881 nan 8.190 nan 0.000 0.450 115 S N -0.255 115.451 115.700 0.011 0.000 2.399 115 S HA -0.071 4.399 4.470 -0.000 0.000 0.231 115 S C 1.881 176.514 174.600 0.056 0.000 1.022 115 S CA 1.320 59.536 58.200 0.027 0.000 0.983 115 S CB -0.303 62.918 63.200 0.036 0.000 0.803 115 S HN 0.461 nan 8.310 nan 0.000 0.480 116 L N 0.750 122.027 121.223 0.090 0.000 2.093 116 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 116 L C 2.333 179.337 176.870 0.223 0.000 1.085 116 L CA 0.866 55.829 54.840 0.205 0.000 0.755 116 L CB -0.389 41.799 42.059 0.214 0.000 0.904 116 L HN 0.320 nan 8.230 nan 0.000 0.435 117 L N -0.112 121.144 121.223 0.055 0.000 2.017 117 L HA -0.259 4.081 4.340 -0.000 0.000 0.208 117 L C 2.562 179.326 176.870 -0.176 0.000 1.073 117 L CA 1.632 56.328 54.840 -0.240 0.000 0.745 117 L CB -0.162 41.648 42.059 -0.415 0.000 0.894 117 L HN 0.337 nan 8.230 nan 0.000 0.432 118 E N -0.343 119.790 120.200 -0.111 0.000 2.051 118 E HA -0.283 4.067 4.350 -0.000 0.000 0.192 118 E C 1.979 178.528 176.600 -0.086 0.000 0.991 118 E CA 1.438 57.775 56.400 -0.106 0.000 0.799 118 E CB -0.104 29.552 29.700 -0.074 0.000 0.748 118 E HN 0.545 nan 8.360 nan 0.000 0.449 119 E N -0.020 120.169 120.200 -0.017 0.000 2.118 119 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 119 E C 1.825 178.375 176.600 -0.085 0.000 0.992 119 E CA 1.115 57.521 56.400 0.011 0.000 0.804 119 E CB -0.149 29.631 29.700 0.133 0.000 0.741 119 E HN 0.300 nan 8.360 nan 0.000 0.458 120 Y N 1.229 121.315 120.300 -0.358 0.000 2.133 120 Y HA -0.187 4.363 4.550 -0.000 0.000 0.287 120 Y C 1.838 177.523 175.900 -0.359 0.000 1.134 120 Y CA 1.435 59.142 58.100 -0.655 0.000 1.133 120 Y CB -0.404 37.497 38.460 -0.931 0.000 0.987 120 Y HN -0.081 nan 8.280 nan 0.000 0.502 121 L N 0.100 120.989 121.223 -0.557 0.000 2.013 121 L HA -0.282 4.058 4.340 -0.000 0.000 0.212 121 L C 2.655 179.307 176.870 -0.363 0.000 1.073 121 L CA 1.981 56.510 54.840 -0.517 0.000 0.753 121 L CB -0.753 41.131 42.059 -0.291 0.000 0.890 121 L HN 0.118 nan 8.230 nan 0.000 0.432 122 R N 0.033 120.389 120.500 -0.239 0.000 2.091 122 R HA -0.156 4.184 4.340 -0.000 0.000 0.238 122 R C 2.462 178.669 176.300 -0.155 0.000 1.136 122 R CA 1.780 57.789 56.100 -0.152 0.000 0.959 122 R CB -0.410 29.838 30.300 -0.086 0.000 0.856 122 R HN 0.475 nan 8.270 nan 0.000 0.437 123 S N -0.231 115.354 115.700 -0.190 0.000 2.593 123 S HA 0.015 4.485 4.470 -0.000 0.000 0.217 123 S C 0.681 175.178 174.600 -0.171 0.000 0.966 123 S CA -0.205 57.919 58.200 -0.128 0.000 0.914 123 S CB 0.294 63.468 63.200 -0.043 0.000 0.776 123 S HN 0.113 nan 8.310 nan 0.000 0.523 124 S N 3.148 118.660 115.700 -0.314 0.000 2.400 124 S HA 0.350 4.820 4.470 -0.000 0.000 0.295 124 S C -1.065 173.468 174.600 -0.111 0.000 1.113 124 S CA -1.534 56.496 58.200 -0.283 0.000 1.064 124 S CB 0.928 63.797 63.200 -0.552 0.000 0.990 124 S HN 0.224 nan 8.310 nan 0.000 0.502 125 P HA -0.213 nan 4.420 nan 0.000 0.216 125 P C 1.117 178.427 177.300 0.016 0.000 1.153 125 P CA 1.337 64.435 63.100 -0.003 0.000 0.858 125 P CB -0.174 31.542 31.700 0.026 0.000 0.789 126 Y N 1.212 121.477 120.300 -0.058 0.000 2.053 126 Y HA -0.249 4.301 4.550 -0.000 0.000 0.277 126 Y C 2.361 178.228 175.900 -0.054 0.000 1.159 126 Y CA 1.740 59.817 58.100 -0.038 0.000 1.125 126 Y CB -0.996 37.454 38.460 -0.016 0.000 0.969 126 Y HN -0.307 nan 8.280 nan 0.000 0.492 127 V N 0.331 120.348 119.914 0.171 0.000 2.343 127 V HA -0.377 3.743 4.120 -0.000 0.000 0.247 127 V C 2.397 178.458 176.094 -0.055 0.000 1.051 127 V CA 1.974 64.309 62.300 0.057 0.000 1.036 127 V CB -0.686 31.109 31.823 -0.048 0.000 0.654 127 V HN 0.485 nan 8.190 nan 0.000 0.451 128 M N -0.196 119.361 119.600 -0.073 0.000 2.106 128 M HA -0.179 4.301 4.480 -0.000 0.000 0.259 128 M C 1.976 178.228 176.300 -0.079 0.000 1.068 128 M CA 1.675 56.931 55.300 -0.072 0.000 1.100 128 M CB -1.475 31.086 32.600 -0.064 0.000 1.351 128 M HN 0.413 nan 8.290 nan 0.000 0.404 129 D N 0.762 121.096 120.400 -0.110 0.000 2.108 129 D HA -0.141 4.499 4.640 -0.000 0.000 0.190 129 D C 1.286 177.520 176.300 -0.110 0.000 0.995 129 D CA 1.024 54.951 54.000 -0.122 0.000 0.834 129 D CB -0.545 40.149 40.800 -0.178 0.000 0.967 129 D HN 0.541 nan 8.370 nan 0.000 0.446 140 D N 0.419 120.833 120.400 0.024 0.000 2.350 140 D HA -0.076 4.564 4.640 -0.000 0.000 0.216 140 D C 2.022 178.347 176.300 0.042 0.000 0.968 140 D CA 0.589 54.609 54.000 0.033 0.000 0.894 140 D CB 0.318 41.130 40.800 0.021 0.000 0.909 140 D HN 0.436 nan 8.370 nan 0.000 0.520 141 L N 0.706 121.949 121.223 0.033 0.000 2.077 141 L HA -0.361 3.979 4.340 -0.000 0.000 0.231 141 L C 2.439 179.332 176.870 0.038 0.000 1.100 141 L CA 1.943 56.798 54.840 0.026 0.000 0.819 141 L CB -0.497 41.578 42.059 0.026 0.000 0.913 141 L HN 0.338 nan 8.230 nan 0.000 0.446 142 H N 0.301 119.363 119.070 -0.014 0.000 2.265 142 H HA -0.237 4.319 4.556 -0.000 0.000 0.295 142 H C 2.360 177.682 175.328 -0.010 0.000 1.084 142 H CA 2.448 58.487 56.048 -0.014 0.000 1.261 142 H CB -0.081 29.674 29.762 -0.011 0.000 1.360 142 H HN 0.345 nan 8.280 nan 0.000 0.487 143 R N 0.077 120.637 120.500 0.100 0.000 2.139 143 R HA -0.140 4.200 4.340 -0.000 0.000 0.243 143 R C 2.593 178.872 176.300 -0.035 0.000 1.145 143 R CA 1.051 57.171 56.100 0.033 0.000 0.976 143 R CB -0.256 30.085 30.300 0.068 0.000 0.866 143 R HN 0.371 nan 8.270 nan 0.000 0.449 144 A N 1.439 124.241 122.820 -0.029 0.000 1.855 144 A HA -0.136 4.184 4.320 -0.000 0.000 0.215 144 A C 2.106 179.654 177.584 -0.059 0.000 1.191 144 A CA 1.120 53.140 52.037 -0.029 0.000 0.613 144 A CB -0.406 18.584 19.000 -0.016 0.000 0.829 144 A HN 0.109 nan 8.150 nan 0.000 0.442 145 I N 0.212 120.718 120.570 -0.106 0.000 2.194 145 I HA -0.231 3.939 4.170 -0.000 0.000 0.246 145 I C 2.462 178.486 176.117 -0.155 0.000 1.093 145 I CA 1.504 62.721 61.300 -0.138 0.000 1.355 145 I CB -1.244 36.645 38.000 -0.184 0.000 1.046 145 I HN 0.147 nan 8.210 nan 0.000 0.413 146 V N 1.471 121.251 119.914 -0.223 0.000 2.332 146 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 146 V C 2.853 178.902 176.094 -0.076 0.000 1.055 146 V CA 1.983 64.180 62.300 -0.172 0.000 1.038 146 V CB -1.147 30.568 31.823 -0.179 0.000 0.651 146 V HN 0.488 nan 8.190 nan 0.000 0.450 147 A N -0.554 122.235 122.820 -0.052 0.000 1.930 147 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 147 A C 2.242 179.829 177.584 0.006 0.000 1.175 147 A CA 1.486 53.513 52.037 -0.016 0.000 0.627 147 A CB -0.460 18.537 19.000 -0.006 0.000 0.815 147 A HN 0.485 nan 8.150 nan 0.000 0.443 148 L N 0.335 121.570 121.223 0.019 0.000 2.017 148 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 148 L C 3.075 180.023 176.870 0.130 0.000 1.073 148 L CA 1.785 56.685 54.840 0.101 0.000 0.745 148 L CB -0.487 41.629 42.059 0.094 0.000 0.894 148 L HN 0.633 nan 8.230 nan 0.000 0.432 149 S N -0.596 115.114 115.700 0.017 0.000 2.442 149 S HA -0.208 4.262 4.470 -0.000 0.000 0.236 149 S C 1.520 176.125 174.600 0.008 0.000 1.007 149 S CA 1.211 59.393 58.200 -0.030 0.000 0.965 149 S CB -0.449 62.693 63.200 -0.096 0.000 0.773 149 S HN 0.513 nan 8.310 nan 0.000 0.504 150 E N 0.893 121.103 120.200 0.017 0.000 2.478 150 E HA 0.044 4.393 4.350 -0.000 0.000 0.198 150 E C 1.570 178.186 176.600 0.028 0.000 1.046 150 E CA 0.564 56.973 56.400 0.016 0.000 0.870 150 E CB -0.057 29.645 29.700 0.003 0.000 0.818 150 E HN 0.579 nan 8.360 nan 0.000 0.527 151 K N -0.157 120.278 120.400 0.058 0.000 2.374 151 K HA 0.145 4.465 4.320 -0.000 0.000 0.196 151 K C 0.170 176.864 176.600 0.157 0.000 1.023 151 K CA -0.030 56.243 56.287 -0.023 0.000 1.103 151 K CB 0.490 32.823 32.500 -0.277 0.000 0.848 151 K HN -0.004 nan 8.250 nan 0.000 0.528 152 M N 1.985 121.763 119.600 0.297 0.000 2.105 152 M HA 0.192 4.672 4.480 -0.000 0.000 0.350 152 M C -0.629 175.805 176.300 0.223 0.000 1.308 152 M CA 0.409 55.888 55.300 0.299 0.000 1.108 152 M CB 0.670 33.260 32.600 -0.018 0.000 1.622 152 M HN -0.087 nan 8.290 nan 0.000 0.468 153 K N 2.163 122.739 120.400 0.294 0.000 2.385 153 K HA 0.881 5.201 4.320 -0.000 0.000 0.248 153 K C -1.152 175.667 176.600 0.364 0.000 0.955 153 K CA -0.847 55.597 56.287 0.261 0.000 0.816 153 K CB 2.570 35.154 32.500 0.140 0.000 1.250 153 K HN 0.656 nan 8.250 nan 0.000 0.434 154 A N 1.570 124.588 122.820 0.330 0.000 2.381 154 A HA 0.645 4.965 4.320 -0.000 0.000 0.299 154 A C -1.338 176.418 177.584 0.288 0.000 1.049 154 A CA -0.637 51.588 52.037 0.313 0.000 0.715 154 A CB 1.395 20.594 19.000 0.332 0.000 1.222 154 A HN 0.344 nan 8.150 nan 0.000 0.428 155 V N 2.072 122.081 119.914 0.159 0.000 2.789 155 V HA 0.368 4.488 4.120 -0.000 0.000 0.311 155 V C -0.941 174.805 176.094 -0.581 0.000 1.073 155 V CA -0.661 61.549 62.300 -0.150 0.000 0.921 155 V CB 2.149 33.914 31.823 -0.097 0.000 1.009 155 V HN 0.992 nan 8.190 nan 0.000 0.426 156 D N 2.696 122.429 120.400 -1.111 0.000 2.351 156 D HA 0.179 4.819 4.640 -0.000 0.000 0.251 156 D C -0.234 175.717 176.300 -0.581 0.000 1.137 156 D CA -0.000 53.191 54.000 -1.347 0.000 0.879 156 D CB 1.177 41.253 40.800 -1.207 0.000 1.181 156 D HN 0.477 nan 8.370 nan 0.000 0.448 168 L N 1.371 122.467 121.223 -0.212 0.000 2.109 168 L HA 0.239 4.579 4.340 -0.000 0.000 0.207 168 L C 0.008 176.877 176.870 -0.001 0.000 1.086 168 L CA 1.295 56.083 54.840 -0.087 0.000 0.760 168 L CB -0.114 41.952 42.059 0.012 0.000 0.910 168 L HN 0.833 nan 8.230 nan 0.000 0.437 169 Y N -4.360 115.924 120.300 -0.028 0.000 2.597 169 Y HA 0.483 5.033 4.550 -0.000 0.000 0.340 169 Y C -0.235 175.645 175.900 -0.032 0.000 1.097 169 Y CA -1.501 56.573 58.100 -0.042 0.000 1.037 169 Y CB 0.261 38.688 38.460 -0.056 0.000 1.305 169 Y HN -0.425 nan 8.280 nan 0.000 0.463 170 T N 3.002 117.624 114.554 0.113 0.000 2.919 170 T HA 0.529 4.879 4.350 -0.000 0.000 0.302 170 T C -0.396 174.416 174.700 0.188 0.000 1.031 170 T CA 0.369 62.528 62.100 0.098 0.000 1.127 170 T CB 0.072 69.003 68.868 0.104 0.000 0.952 170 T HN 0.873 nan 8.240 nan 0.000 0.540 171 S N 1.938 117.779 115.700 0.234 0.000 2.537 171 S HA 0.651 5.121 4.470 -0.000 0.000 0.271 171 S C -2.043 172.779 174.600 0.369 0.000 1.148 171 S CA -1.171 57.235 58.200 0.343 0.000 0.868 171 S CB 0.900 64.267 63.200 0.279 0.000 1.115 171 S HN 0.645 nan 8.310 nan 0.000 0.461 172 W N 0.838 122.252 121.300 0.190 0.000 2.844 172 W HA 0.636 5.296 4.660 -0.000 0.000 0.340 172 W C -0.563 175.988 176.519 0.053 0.000 1.093 172 W CA -0.418 56.997 57.345 0.116 0.000 1.212 172 W CB 2.273 31.806 29.460 0.123 0.000 1.422 172 W HN 0.677 nan 8.180 nan 0.000 0.515 173 T N 4.247 118.909 114.554 0.179 0.000 2.743 173 T HA 0.551 4.901 4.350 -0.000 0.000 0.292 173 T C -0.339 174.420 174.700 0.100 0.000 0.972 173 T CA -0.552 61.614 62.100 0.109 0.000 0.967 173 T CB 0.056 68.952 68.868 0.046 0.000 0.926 173 T HN 0.059 nan 8.240 nan 0.000 0.459 174 L N 3.627 124.878 121.223 0.048 0.000 2.289 174 L HA 0.671 5.011 4.340 -0.000 0.000 0.285 174 L C 0.475 177.422 176.870 0.128 0.000 1.049 174 L CA -0.593 54.247 54.840 -0.001 0.000 0.804 174 L CB 1.074 42.990 42.059 -0.238 0.000 1.195 174 L HN 0.685 nan 8.230 nan 0.000 0.428 175 S N 1.916 117.744 115.700 0.213 0.000 2.546 175 S HA 0.759 5.229 4.470 -0.000 0.000 0.274 175 S C -1.124 173.658 174.600 0.303 0.000 1.121 175 S CA -0.739 57.576 58.200 0.193 0.000 0.887 175 S CB 2.322 65.572 63.200 0.083 0.000 1.094 175 S HN 0.371 nan 8.310 nan 0.000 0.474 176 F N 1.846 121.833 119.950 0.062 0.000 2.565 176 F HA 0.720 5.247 4.527 -0.000 0.000 0.313 176 F C -0.323 175.456 175.800 -0.035 0.000 1.091 176 F CA -0.159 57.858 58.000 0.028 0.000 0.915 176 F CB 2.323 41.356 39.000 0.055 0.000 1.208 176 F HN 0.919 nan 8.300 nan 0.000 0.453 177 T N 3.208 117.217 114.554 -0.908 0.000 2.807 177 T HA 0.929 5.279 4.350 -0.000 0.000 0.279 177 T C -1.076 173.112 174.700 -0.854 0.000 0.993 177 T CA -0.203 61.453 62.100 -0.740 0.000 0.970 177 T CB 1.289 69.794 68.868 -0.605 0.000 0.950 177 T HN 1.129 nan 8.240 nan 0.000 0.441 178 A N 4.636 127.243 122.820 -0.355 0.000 2.594 178 A HA 0.857 5.177 4.320 -0.000 0.000 0.291 178 A C -2.366 175.377 177.584 0.266 0.000 1.105 178 A CA -1.795 50.210 52.037 -0.053 0.000 0.694 178 A CB 0.850 19.906 19.000 0.094 0.000 1.291 178 A HN 0.559 nan 8.150 nan 0.000 0.410 179 P HA -0.113 nan 4.420 nan 0.000 0.208 179 P C 0.619 178.019 177.300 0.167 0.000 1.180 179 P CA 1.880 65.089 63.100 0.181 0.000 0.935 179 P CB -0.297 31.459 31.700 0.093 0.000 0.785 180 T N -0.980 113.663 114.554 0.149 0.000 2.900 180 T HA 0.039 4.388 4.350 -0.000 0.000 0.307 180 T C 1.423 176.237 174.700 0.189 0.000 1.065 180 T CA 0.144 62.331 62.100 0.145 0.000 1.105 180 T CB 0.616 69.572 68.868 0.146 0.000 0.979 180 T HN -0.010 nan 8.240 nan 0.000 0.544 181 S N 0.205 116.005 115.700 0.167 0.000 2.357 181 S HA -0.110 4.360 4.470 -0.000 0.000 0.221 181 S C 1.909 176.591 174.600 0.138 0.000 1.031 181 S CA 1.050 59.347 58.200 0.162 0.000 0.982 181 S CB -0.301 62.980 63.200 0.134 0.000 0.853 181 S HN 0.783 nan 8.310 nan 0.000 0.458 182 E N 0.399 120.676 120.200 0.128 0.000 2.204 182 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 182 E C 2.050 178.736 176.600 0.143 0.000 0.990 182 E CA 0.862 57.334 56.400 0.120 0.000 0.821 182 E CB -0.105 29.667 29.700 0.119 0.000 0.750 182 E HN 0.627 nan 8.360 nan 0.000 0.477 183 E N -0.023 120.301 120.200 0.207 0.000 2.047 183 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 183 E C 1.983 178.726 176.600 0.239 0.000 0.987 183 E CA 0.806 57.368 56.400 0.270 0.000 0.799 183 E CB -0.049 29.857 29.700 0.344 0.000 0.752 183 E HN 0.248 nan 8.360 nan 0.000 0.449 184 A N 1.393 124.361 122.820 0.247 0.000 1.873 184 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 184 A C 2.162 179.901 177.584 0.259 0.000 1.193 184 A CA 2.055 54.276 52.037 0.306 0.000 0.629 184 A CB -0.809 18.280 19.000 0.149 0.000 0.826 184 A HN 0.412 nan 8.150 nan 0.000 0.447 185 Q N -1.329 118.555 119.800 0.142 0.000 2.079 185 Q HA -0.141 4.199 4.340 -0.000 0.000 0.200 185 Q C 2.032 178.056 176.000 0.041 0.000 0.974 185 Q CA 1.894 57.750 55.803 0.088 0.000 0.840 185 Q CB -0.218 28.555 28.738 0.057 0.000 0.898 185 Q HN 0.608 nan 8.270 nan 0.000 0.430 186 T N 0.163 114.700 114.554 -0.028 0.000 2.867 186 T HA -0.073 4.277 4.350 -0.000 0.000 0.268 186 T C 1.799 176.410 174.700 -0.148 0.000 1.057 186 T CA 1.132 63.141 62.100 -0.152 0.000 1.136 186 T CB -0.009 68.630 68.868 -0.381 0.000 0.874 186 T HN 0.089 nan 8.240 nan 0.000 0.466 187 V N 1.413 121.260 119.914 -0.112 0.000 2.323 187 V HA -0.063 4.057 4.120 -0.000 0.000 0.244 187 V C 2.342 178.380 176.094 -0.095 0.000 1.041 187 V CA 1.147 63.375 62.300 -0.120 0.000 1.025 187 V CB -0.604 31.067 31.823 -0.253 0.000 0.656 187 V HN 0.330 nan 8.190 nan 0.000 0.451 188 L N 0.135 121.348 121.223 -0.017 0.000 1.989 188 L HA -0.162 4.178 4.340 -0.000 0.000 0.211 188 L C 2.590 179.539 176.870 0.131 0.000 1.071 188 L CA 2.519 57.420 54.840 0.103 0.000 0.749 188 L CB -1.024 41.161 42.059 0.210 0.000 0.890 188 L HN 0.291 nan 8.230 nan 0.000 0.431 189 S N -0.584 115.176 115.700 0.100 0.000 2.374 189 S HA -0.165 4.305 4.470 -0.000 0.000 0.227 189 S C 1.954 176.612 174.600 0.096 0.000 1.037 189 S CA 1.369 59.637 58.200 0.113 0.000 1.024 189 S CB -0.935 62.309 63.200 0.074 0.000 0.861 189 S HN 0.737 nan 8.310 nan 0.000 0.456 190 G N -0.820 108.017 108.800 0.061 0.000 2.418 190 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 190 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 190 G C 1.315 176.105 174.900 -0.183 0.000 1.158 190 G CA 0.952 46.095 45.100 0.071 0.000 0.771 190 G HN 0.606 nan 8.290 nan 0.000 0.545 191 Y N 1.215 121.192 120.300 -0.539 0.000 2.263 191 Y HA 0.090 4.640 4.550 -0.000 0.000 0.292 191 Y C 2.527 178.309 175.900 -0.196 0.000 1.130 191 Y CA 0.572 58.159 58.100 -0.854 0.000 1.179 191 Y CB -0.201 37.822 38.460 -0.729 0.000 0.998 191 Y HN 0.175 nan 8.280 nan 0.000 0.532 192 I N 0.094 120.665 120.570 0.001 0.000 2.163 192 I HA -0.347 3.823 4.170 -0.000 0.000 0.243 192 I C 1.909 178.140 176.117 0.190 0.000 1.085 192 I CA 1.840 63.253 61.300 0.188 0.000 1.347 192 I CB -0.427 37.757 38.000 0.306 0.000 1.044 192 I HN 0.142 nan 8.210 nan 0.000 0.408 193 D N -0.117 120.360 120.400 0.129 0.000 2.144 193 D HA -0.233 4.407 4.640 -0.000 0.000 0.199 193 D C 1.869 178.205 176.300 0.060 0.000 0.984 193 D CA 1.219 55.281 54.000 0.103 0.000 0.834 193 D CB -0.397 40.461 40.800 0.098 0.000 0.955 193 D HN 0.381 nan 8.370 nan 0.000 0.465 194 Y N 1.365 121.586 120.300 -0.133 0.000 2.097 194 Y HA -0.205 4.345 4.550 -0.000 0.000 0.282 194 Y C 2.095 177.908 175.900 -0.144 0.000 1.152 194 Y CA 1.431 59.445 58.100 -0.145 0.000 1.136 194 Y CB -0.217 38.072 38.460 -0.286 0.000 0.975 194 Y HN -0.119 nan 8.280 nan 0.000 0.498 195 I N -0.679 119.774 120.570 -0.195 0.000 2.286 195 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 195 I C 2.572 178.690 176.117 0.002 0.000 1.115 195 I CA 1.524 62.686 61.300 -0.228 0.000 1.392 195 I CB -1.498 36.275 38.000 -0.379 0.000 1.065 195 I HN 0.250 nan 8.210 nan 0.000 0.418 196 S N 0.882 116.681 115.700 0.165 0.000 2.359 196 S HA -0.221 4.249 4.470 -0.000 0.000 0.223 196 S C 2.221 176.740 174.600 -0.135 0.000 1.039 196 S CA 1.834 60.070 58.200 0.061 0.000 1.042 196 S CB -0.240 62.954 63.200 -0.011 0.000 0.915 196 S HN 0.565 nan 8.310 nan 0.000 0.439 197 A N 0.629 123.354 122.820 -0.159 0.000 1.972 197 A HA -0.038 4.282 4.320 -0.000 0.000 0.219 197 A C 2.001 179.457 177.584 -0.213 0.000 1.169 197 A CA 1.190 53.106 52.037 -0.200 0.000 0.635 197 A CB -0.552 18.353 19.000 -0.158 0.000 0.810 197 A HN 0.422 nan 8.150 nan 0.000 0.446 198 L N -0.639 120.441 121.223 -0.238 0.000 2.056 198 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 198 L C 2.690 179.483 176.870 -0.128 0.000 1.078 198 L CA 1.881 56.593 54.840 -0.212 0.000 0.749 198 L CB -0.822 41.067 42.059 -0.282 0.000 0.901 198 L HN 0.335 nan 8.230 nan 0.000 0.433 199 V N -1.321 118.537 119.914 -0.093 0.000 2.427 199 V HA -0.152 3.968 4.120 -0.000 0.000 0.248 199 V C 2.404 178.452 176.094 -0.076 0.000 1.051 199 V CA 1.826 64.109 62.300 -0.027 0.000 1.048 199 V CB -0.121 31.750 31.823 0.080 0.000 0.666 199 V HN 0.262 nan 8.190 nan 0.000 0.456 200 V N 0.227 119.975 119.914 -0.276 0.000 2.427 200 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 200 V C 2.525 178.532 176.094 -0.145 0.000 1.051 200 V CA 2.761 64.804 62.300 -0.429 0.000 1.048 200 V CB -0.748 30.540 31.823 -0.891 0.000 0.666 200 V HN 0.730 nan 8.190 nan 0.000 0.456 201 K N -0.213 120.109 120.400 -0.130 0.000 2.009 201 K HA -0.237 4.083 4.320 -0.000 0.000 0.210 201 K C 2.167 178.753 176.600 -0.024 0.000 1.049 201 K CA 2.375 58.619 56.287 -0.073 0.000 0.929 201 K CB -0.298 32.150 32.500 -0.086 0.000 0.714 201 K HN 0.681 nan 8.250 nan 0.000 0.440 202 E N -0.068 120.122 120.200 -0.016 0.000 2.150 202 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 202 E C 2.096 178.726 176.600 0.050 0.000 0.985 202 E CA 0.914 57.321 56.400 0.012 0.000 0.814 202 E CB 0.112 29.817 29.700 0.007 0.000 0.752 202 E HN 0.255 nan 8.360 nan 0.000 0.466 203 S N 1.291 117.046 115.700 0.092 0.000 2.356 203 S HA -0.157 4.313 4.470 -0.000 0.000 0.223 203 S C 2.241 176.918 174.600 0.129 0.000 1.032 203 S CA 1.310 59.603 58.200 0.156 0.000 1.005 203 S CB -0.307 63.087 63.200 0.324 0.000 0.867 203 S HN 0.394 nan 8.310 nan 0.000 0.449 204 I N 0.188 120.828 120.570 0.117 0.000 2.439 204 I HA -0.035 4.135 4.170 -0.000 0.000 0.251 204 I C 2.266 178.413 176.117 0.051 0.000 1.139 204 I CA 1.488 62.836 61.300 0.080 0.000 1.438 204 I CB -0.457 37.576 38.000 0.055 0.000 1.085 204 I HN 0.200 nan 8.210 nan 0.000 0.427 205 E N 1.951 122.173 120.200 0.036 0.000 2.118 205 E HA -0.268 4.082 4.350 -0.000 0.000 0.195 205 E C 1.859 178.475 176.600 0.027 0.000 0.992 205 E CA 1.951 58.365 56.400 0.024 0.000 0.804 205 E CB -0.140 29.567 29.700 0.013 0.000 0.741 205 E HN 0.690 nan 8.360 nan 0.000 0.458 206 N N -0.579 118.143 118.700 0.036 0.000 2.084 206 N HA -0.156 4.584 4.740 -0.000 0.000 0.190 206 N C 1.869 177.396 175.510 0.028 0.000 1.030 206 N CA 1.320 54.388 53.050 0.030 0.000 0.849 206 N CB 0.087 38.595 38.487 0.034 0.000 1.012 206 N HN -0.024 nan 8.380 nan 0.000 0.423 207 V N 1.300 121.245 119.914 0.051 0.000 2.343 207 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 207 V C 2.193 178.313 176.094 0.042 0.000 1.051 207 V CA 1.590 63.927 62.300 0.062 0.000 1.036 207 V CB -0.473 31.439 31.823 0.147 0.000 0.654 207 V HN 0.266 nan 8.190 nan 0.000 0.451 208 R N 0.046 120.567 120.500 0.036 0.000 2.091 208 R HA -0.163 4.177 4.340 -0.000 0.000 0.238 208 R C 2.281 178.591 176.300 0.016 0.000 1.136 208 R CA 1.731 57.845 56.100 0.023 0.000 0.959 208 R CB -0.415 29.895 30.300 0.017 0.000 0.856 208 R HN 0.510 nan 8.270 nan 0.000 0.437 209 N N 0.761 119.469 118.700 0.014 0.000 2.084 209 N HA -0.154 4.586 4.740 -0.000 0.000 0.190 209 N C 1.471 176.985 175.510 0.006 0.000 1.030 209 N CA 1.372 54.428 53.050 0.010 0.000 0.849 209 N CB -0.101 38.391 38.487 0.008 0.000 1.012 209 N HN 0.153 nan 8.380 nan 0.000 0.423 210 K N 0.099 120.500 120.400 0.000 0.000 2.097 210 K HA -0.066 4.254 4.320 -0.000 0.000 0.206 210 K C 1.833 178.430 176.600 -0.005 0.000 1.049 210 K CA 0.542 56.822 56.287 -0.011 0.000 0.933 210 K CB -0.205 32.278 32.500 -0.027 0.000 0.717 210 K HN 0.038 nan 8.250 nan 0.000 0.442 211 L N 1.619 122.845 121.223 0.005 0.000 2.056 211 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 211 L C 1.995 178.873 176.870 0.013 0.000 1.078 211 L CA 1.806 56.652 54.840 0.009 0.000 0.749 211 L CB -0.380 41.687 42.059 0.014 0.000 0.901 211 L HN 0.178 nan 8.230 nan 0.000 0.433 212 E N -0.472 119.736 120.200 0.014 0.000 2.058 212 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 212 E C 2.135 178.752 176.600 0.028 0.000 0.997 212 E CA 1.663 58.074 56.400 0.018 0.000 0.801 212 E CB -0.032 29.677 29.700 0.015 0.000 0.746 212 E HN 0.447 nan 8.360 nan 0.000 0.450 213 I N 1.365 121.951 120.570 0.026 0.000 2.226 213 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 213 I C 2.377 178.535 176.117 0.069 0.000 1.100 213 I CA 1.296 62.620 61.300 0.041 0.000 1.374 213 I CB -1.150 36.860 38.000 0.017 0.000 1.057 213 I HN 0.082 nan 8.210 nan 0.000 0.413 214 K N 0.514 120.941 120.400 0.045 0.000 2.097 214 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 214 K C 2.021 178.681 176.600 0.100 0.000 1.049 214 K CA 1.663 57.991 56.287 0.068 0.000 0.933 214 K CB 0.010 32.524 32.500 0.024 0.000 0.717 214 K HN 0.309 nan 8.250 nan 0.000 0.442 215 T N 1.057 115.646 114.554 0.059 0.000 2.737 215 T HA -0.179 4.171 4.350 -0.000 0.000 0.265 215 T C 1.852 176.582 174.700 0.050 0.000 1.038 215 T CA 1.340 63.465 62.100 0.042 0.000 1.144 215 T CB -0.124 68.756 68.868 0.019 0.000 0.866 215 T HN 0.382 nan 8.240 nan 0.000 0.434 216 Q N -0.262 119.574 119.800 0.062 0.000 2.050 216 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 216 Q C 2.124 178.166 176.000 0.070 0.000 0.980 216 Q CA 1.466 57.302 55.803 0.054 0.000 0.840 216 Q CB -0.291 28.483 28.738 0.059 0.000 0.898 216 Q HN 0.537 nan 8.270 nan 0.000 0.424 217 F N 1.642 121.587 119.950 -0.009 0.000 2.046 217 F HA -0.222 4.305 4.527 -0.000 0.000 0.297 217 F C 2.160 177.955 175.800 -0.009 0.000 1.123 217 F CA 1.805 59.800 58.000 -0.009 0.000 1.199 217 F CB -0.151 38.843 39.000 -0.010 0.000 0.972 217 F HN 0.095 nan 8.300 nan 0.000 0.474 218 E N 0.604 120.860 120.200 0.093 0.000 2.209 218 E HA -0.248 4.102 4.350 -0.000 0.000 0.196 218 E C 2.141 178.677 176.600 -0.107 0.000 0.993 218 E CA 1.115 57.505 56.400 -0.015 0.000 0.819 218 E CB -0.449 29.301 29.700 0.083 0.000 0.745 218 E HN 0.516 nan 8.360 nan 0.000 0.477 219 K N 1.071 121.424 120.400 -0.078 0.000 2.001 219 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 219 K C 1.852 178.384 176.600 -0.114 0.000 1.048 219 K CA 1.248 57.492 56.287 -0.072 0.000 0.932 219 K CB 0.088 32.565 32.500 -0.038 0.000 0.715 219 K HN 0.045 nan 8.250 nan 0.000 0.437 220 E N 0.282 120.389 120.200 -0.155 0.000 2.204 220 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 220 E C 2.012 178.471 176.600 -0.236 0.000 0.989 220 E CA 0.552 56.852 56.400 -0.166 0.000 0.824 220 E CB 0.146 29.759 29.700 -0.145 0.000 0.756 220 E HN 0.136 nan 8.360 nan 0.000 0.477 221 K N 0.907 121.073 120.400 -0.391 0.000 2.155 221 K HA -0.074 4.246 4.320 -0.000 0.000 0.203 221 K C 2.142 178.623 176.600 -0.199 0.000 1.052 221 K CA 0.326 56.383 56.287 -0.382 0.000 0.948 221 K CB -0.169 31.948 32.500 -0.638 0.000 0.728 221 K HN 0.108 nan 8.250 nan 0.000 0.448 222 L N 1.099 122.228 121.223 -0.157 0.000 2.027 222 L HA -0.077 4.262 4.340 -0.000 0.000 0.206 222 L C 2.161 178.990 176.870 -0.068 0.000 1.074 222 L CA 2.030 56.819 54.840 -0.085 0.000 0.745 222 L CB -0.892 41.132 42.059 -0.058 0.000 0.898 222 L HN 0.105 nan 8.230 nan 0.000 0.433 223 A N -0.986 121.790 122.820 -0.074 0.000 1.892 223 A HA -0.339 3.981 4.320 -0.000 0.000 0.218 223 A C 2.354 179.906 177.584 -0.054 0.000 1.188 223 A CA 2.241 54.245 52.037 -0.056 0.000 0.631 223 A CB -0.809 18.157 19.000 -0.056 0.000 0.822 223 A HN 0.681 nan 8.150 nan 0.000 0.447 224 Q N -0.905 118.852 119.800 -0.072 0.000 2.046 224 Q HA -0.195 4.145 4.340 -0.000 0.000 0.200 224 Q C 1.288 177.260 176.000 -0.047 0.000 0.975 224 Q CA 1.573 57.340 55.803 -0.060 0.000 0.836 224 Q CB -0.140 28.552 28.738 -0.077 0.000 0.896 224 Q HN 0.609 nan 8.270 nan 0.000 0.428 225 D N 0.023 120.391 120.400 -0.052 0.000 2.218 225 D HA -0.138 4.502 4.640 -0.000 0.000 0.204 225 D C 1.850 178.136 176.300 -0.024 0.000 0.976 225 D CA 0.864 54.844 54.000 -0.034 0.000 0.853 225 D CB -0.070 40.711 40.800 -0.033 0.000 0.939 225 D HN 0.247 nan 8.370 nan 0.000 0.481 226 R N 0.123 120.607 120.500 -0.026 0.000 2.081 226 R HA -0.050 4.290 4.340 -0.000 0.000 0.235 226 R C 2.237 178.527 176.300 -0.016 0.000 1.131 226 R CA 0.631 56.720 56.100 -0.018 0.000 0.960 226 R CB -0.071 30.217 30.300 -0.019 0.000 0.856 226 R HN 0.191 nan 8.270 nan 0.000 0.436 227 I N 1.356 121.914 120.570 -0.019 0.000 2.252 227 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 227 I C 2.078 178.187 176.117 -0.013 0.000 1.102 227 I CA 1.434 62.724 61.300 -0.016 0.000 1.385 227 I CB -0.785 37.204 38.000 -0.017 0.000 1.064 227 I HN 0.169 nan 8.210 nan 0.000 0.414 228 K N -0.043 120.348 120.400 -0.014 0.000 2.063 228 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 228 K C 2.118 178.714 176.600 -0.008 0.000 1.048 228 K CA 1.239 57.520 56.287 -0.010 0.000 0.928 228 K CB -0.080 32.413 32.500 -0.011 0.000 0.713 228 K HN 0.250 nan 8.250 nan 0.000 0.442 229 M N 0.786 120.381 119.600 -0.009 0.000 2.200 229 M HA -0.127 4.353 4.480 -0.000 0.000 0.265 229 M C 2.147 178.443 176.300 -0.006 0.000 1.066 229 M CA 1.165 56.461 55.300 -0.006 0.000 1.127 229 M CB -0.325 32.272 32.600 -0.006 0.000 1.379 229 M HN -0.019 nan 8.290 nan 0.000 0.420 230 K N 1.165 121.560 120.400 -0.008 0.000 2.009 230 K HA -0.159 4.161 4.320 -0.000 0.000 0.210 230 K C 1.491 178.087 176.600 -0.007 0.000 1.049 230 K CA 1.573 57.856 56.287 -0.007 0.000 0.929 230 K CB -0.653 31.842 32.500 -0.008 0.000 0.714 230 K HN 0.317 nan 8.250 nan 0.000 0.440 231 N N 0.969 119.666 118.700 -0.006 0.000 2.149 231 N HA -0.146 4.594 4.740 -0.000 0.000 0.188 231 N C 1.775 177.283 175.510 -0.003 0.000 1.019 231 N CA 0.844 53.891 53.050 -0.004 0.000 0.857 231 N CB -0.190 38.295 38.487 -0.003 0.000 0.997 231 N HN 0.251 nan 8.380 nan 0.000 0.426 232 Q N 0.396 120.194 119.800 -0.003 0.000 2.084 232 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 232 Q C 2.022 178.021 176.000 -0.003 0.000 0.978 232 Q CA 0.603 56.405 55.803 -0.002 0.000 0.844 232 Q CB -0.518 28.219 28.738 -0.002 0.000 0.898 232 Q HN 0.267 nan 8.270 nan 0.000 0.426 233 L N 1.612 122.832 121.223 -0.005 0.000 2.017 233 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 233 L C 1.478 178.341 176.870 -0.010 0.000 1.073 233 L CA 1.967 56.803 54.840 -0.007 0.000 0.745 233 L CB -0.965 41.090 42.059 -0.007 0.000 0.894 233 L HN 0.083 nan 8.230 nan 0.000 0.432 234 D N -0.273 120.121 120.400 -0.011 0.000 2.123 234 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 234 D C 2.166 178.456 176.300 -0.017 0.000 0.992 234 D CA 1.594 55.585 54.000 -0.015 0.000 0.833 234 D CB -0.119 40.674 40.800 -0.011 0.000 0.954 234 D HN 0.472 nan 8.370 nan 0.000 0.455 235 A N 0.744 123.560 122.820 -0.006 0.000 1.929 235 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 235 A C 1.924 179.509 177.584 0.002 0.000 1.176 235 A CA 1.062 53.101 52.037 0.002 0.000 0.628 235 A CB -0.317 18.690 19.000 0.011 0.000 0.816 235 A HN 0.107 nan 8.150 nan 0.000 0.444 236 N N 0.341 119.041 118.700 -0.002 0.000 2.244 236 N HA -0.071 4.669 4.740 -0.000 0.000 0.183 236 N C 1.587 177.091 175.510 -0.010 0.000 1.016 236 N CA 1.211 54.262 53.050 0.002 0.000 0.866 236 N CB -0.435 38.053 38.487 0.001 0.000 0.980 236 N HN 0.555 nan 8.380 nan 0.000 0.430 237 I N 1.079 121.632 120.570 -0.028 0.000 2.142 237 I HA -0.274 3.896 4.170 -0.000 0.000 0.240 237 I C 2.374 178.430 176.117 -0.101 0.000 1.078 237 I CA 1.107 62.377 61.300 -0.050 0.000 1.343 237 I CB -0.156 37.816 38.000 -0.047 0.000 1.046 237 I HN 0.099 nan 8.210 nan 0.000 0.405 238 Q N 0.337 120.062 119.800 -0.126 0.000 2.096 238 Q HA -0.260 4.080 4.340 -0.000 0.000 0.204 238 Q C 2.230 178.040 176.000 -0.316 0.000 0.982 238 Q CA 1.647 57.288 55.803 -0.270 0.000 0.850 238 Q CB -0.487 28.141 28.738 -0.183 0.000 0.901 238 Q HN 0.464 nan 8.270 nan 0.000 0.422 239 R N -0.022 120.451 120.500 -0.044 0.000 2.096 239 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 239 R C 2.195 178.575 176.300 0.132 0.000 1.127 239 R CA 0.901 57.098 56.100 0.163 0.000 0.968 239 R CB -0.236 30.168 30.300 0.173 0.000 0.861 239 R HN 0.168 nan 8.270 nan 0.000 0.440 240 L N 1.565 122.803 121.223 0.024 0.000 2.093 240 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 240 L C 1.709 178.568 176.870 -0.018 0.000 1.085 240 L CA 1.663 56.518 54.840 0.024 0.000 0.755 240 L CB -0.817 41.242 42.059 0.000 0.000 0.904 240 L HN 0.225 nan 8.230 nan 0.000 0.435 241 N N -0.731 117.896 118.700 -0.123 0.000 2.036 241 N HA -0.272 4.468 4.740 -0.000 0.000 0.195 241 N C 1.955 177.421 175.510 -0.074 0.000 1.037 241 N CA 2.145 55.097 53.050 -0.163 0.000 0.855 241 N CB -0.416 37.871 38.487 -0.334 0.000 1.033 241 N HN 0.547 nan 8.380 nan 0.000 0.423 242 Y N 0.615 120.882 120.300 -0.055 0.000 2.293 242 Y HA -0.041 4.509 4.550 -0.000 0.000 0.291 242 Y C 2.732 178.522 175.900 -0.183 0.000 1.137 242 Y CA 0.274 58.257 58.100 -0.195 0.000 1.202 242 Y CB -0.006 38.219 38.460 -0.392 0.000 0.990 242 Y HN 0.025 nan 8.280 nan 0.000 0.537 243 S N 0.471 116.244 115.700 0.121 0.000 2.368 243 S HA -0.191 4.279 4.470 -0.000 0.000 0.225 243 S C 1.937 176.570 174.600 0.054 0.000 1.030 243 S CA 1.179 59.453 58.200 0.125 0.000 0.999 243 S CB -0.534 62.762 63.200 0.160 0.000 0.844 243 S HN 0.283 nan 8.310 nan 0.000 0.459 244 L N 2.500 123.744 121.223 0.035 0.000 1.989 244 L HA -0.165 4.175 4.340 -0.000 0.000 0.211 244 L C 1.636 178.511 176.870 0.008 0.000 1.071 244 L CA 1.977 56.826 54.840 0.016 0.000 0.749 244 L CB -1.031 41.031 42.059 0.005 0.000 0.890 244 L HN 0.122 nan 8.230 nan 0.000 0.431 245 D N -0.357 120.049 120.400 0.010 0.000 2.104 245 D HA -0.217 4.423 4.640 -0.000 0.000 0.194 245 D C 2.310 178.593 176.300 -0.028 0.000 0.994 245 D CA 2.072 56.068 54.000 -0.007 0.000 0.830 245 D CB -0.219 40.580 40.800 -0.002 0.000 0.959 245 D HN 0.456 nan 8.370 nan 0.000 0.452 246 I N 0.928 121.472 120.570 -0.043 0.000 2.315 246 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 246 I C 2.466 178.577 176.117 -0.009 0.000 1.117 246 I CA 0.893 62.169 61.300 -0.040 0.000 1.404 246 I CB -0.242 37.730 38.000 -0.046 0.000 1.071 246 I HN -0.080 nan 8.210 nan 0.000 0.419 247 A N 1.101 123.923 122.820 0.003 0.000 1.902 247 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 247 A C 2.104 179.684 177.584 -0.007 0.000 1.181 247 A CA 1.886 53.925 52.037 0.003 0.000 0.623 247 A CB -0.619 18.385 19.000 0.007 0.000 0.818 247 A HN 0.404 nan 8.150 nan 0.000 0.443 248 N N 0.380 119.075 118.700 -0.009 0.000 2.106 248 N HA -0.089 4.651 4.740 -0.000 0.000 0.188 248 N C 1.956 177.458 175.510 -0.014 0.000 1.029 248 N CA 1.586 54.629 53.050 -0.012 0.000 0.848 248 N CB -0.660 37.821 38.487 -0.010 0.000 1.007 248 N HN 0.436 nan 8.380 nan 0.000 0.423 249 A N 0.826 123.636 122.820 -0.018 0.000 1.986 249 A HA -0.031 4.289 4.320 -0.000 0.000 0.220 249 A C 2.077 179.652 177.584 -0.016 0.000 1.171 249 A CA 1.962 53.987 52.037 -0.020 0.000 0.640 249 A CB -0.586 18.397 19.000 -0.028 0.000 0.811 249 A HN 0.335 nan 8.150 nan 0.000 0.451 250 A N -1.759 121.053 122.820 -0.013 0.000 2.251 250 A HA 0.430 4.750 4.320 -0.000 0.000 0.209 250 A C 1.700 179.276 177.584 -0.013 0.000 1.187 250 A CA 1.068 53.099 52.037 -0.010 0.000 0.823 250 A CB -0.997 18.000 19.000 -0.005 0.000 0.846 250 A HN 1.899 nan 8.150 nan 0.000 0.486 251 G N -0.311 108.480 108.800 -0.014 0.000 2.249 251 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.273 251 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.273 251 G C -0.004 174.882 174.900 -0.023 0.000 1.036 251 G CA 0.535 45.625 45.100 -0.017 0.000 0.824 251 G HN 0.530 nan 8.290 nan 0.000 0.504 252 I N 0.095 120.650 120.570 -0.024 0.000 2.310 252 I HA 0.271 4.441 4.170 -0.000 0.000 0.287 252 I C 1.345 177.441 176.117 -0.036 0.000 1.073 252 I CA -0.538 60.740 61.300 -0.036 0.000 1.216 252 I CB 0.994 38.972 38.000 -0.036 0.000 1.415 252 I HN 0.032 nan 8.210 nan 0.000 0.480 253 K N 4.082 124.458 120.400 -0.040 0.000 2.214 253 K HA 0.208 4.528 4.320 -0.000 0.000 0.201 253 K C 0.478 177.052 176.600 -0.043 0.000 1.049 253 K CA 0.380 56.647 56.287 -0.033 0.000 0.978 253 K CB 0.353 32.838 32.500 -0.024 0.000 0.842 253 K HN 0.395 nan 8.250 nan 0.000 0.474 254 K N 2.410 122.771 120.400 -0.066 0.000 2.118 254 K HA 0.221 4.541 4.320 -0.000 0.000 0.267 254 K C -2.526 173.982 176.600 -0.154 0.000 0.991 254 K CA -2.093 54.139 56.287 -0.092 0.000 0.916 254 K CB 0.877 33.317 32.500 -0.101 0.000 1.041 254 K HN -0.071 nan 8.250 nan 0.000 0.455 255 P HA -0.061 nan 4.420 nan 0.000 0.265 255 P C -0.274 176.750 177.300 -0.460 0.000 1.187 255 P CA -0.092 62.892 63.100 -0.194 0.000 0.766 255 P CB 0.374 32.035 31.700 -0.066 0.000 0.820 256 V N 4.900 124.637 119.914 -0.296 0.000 2.585 256 V HA 0.026 4.146 4.120 -0.000 0.000 0.296 256 V C 0.350 176.262 176.094 -0.303 0.000 1.035 256 V CA 0.726 62.854 62.300 -0.287 0.000 1.084 256 V CB -1.087 30.680 31.823 -0.094 0.000 0.953 256 V HN 0.448 nan 8.190 nan 0.000 0.483 267 P HA -0.022 nan 4.420 nan 0.000 0.219 267 P C 0.212 177.424 177.300 -0.147 0.000 1.150 267 P CA 0.951 64.010 63.100 -0.067 0.000 0.814 267 P CB 0.446 32.111 31.700 -0.059 0.000 0.787 268 D N -0.821 119.430 120.400 -0.249 0.000 2.369 268 D HA 0.059 4.699 4.640 -0.000 0.000 0.231 268 D C 0.264 176.086 176.300 -0.797 0.000 0.967 268 D CA 0.742 54.375 54.000 -0.612 0.000 0.905 268 D CB -0.164 40.118 40.800 -0.863 0.000 1.044 268 D HN 0.260 nan 8.370 nan 0.000 0.487 269 F N 1.028 120.999 119.950 0.035 0.000 2.532 269 F HA 0.282 4.809 4.527 -0.000 0.000 0.365 269 F C 0.379 176.197 175.800 0.030 0.000 1.112 269 F CA -0.900 57.126 58.000 0.045 0.000 1.082 269 F CB 1.612 40.650 39.000 0.064 0.000 1.319 269 F HN -0.339 nan 8.300 nan 0.000 0.457 270 S N 2.084 117.864 115.700 0.134 0.000 2.549 270 S HA 0.276 4.746 4.470 -0.000 0.000 0.283 270 S C 0.582 175.237 174.600 0.092 0.000 1.320 270 S CA 0.069 58.320 58.200 0.084 0.000 1.058 270 S CB 0.437 63.666 63.200 0.048 0.000 0.882 270 S HN 0.601 nan 8.310 nan 0.000 0.498 271 I N 3.603 124.212 120.570 0.065 0.000 4.526 271 I HA 0.129 4.299 4.170 -0.000 0.000 0.330 271 I C 1.819 177.949 176.117 0.021 0.000 1.323 271 I CA 0.474 61.804 61.300 0.050 0.000 1.218 271 I CB 0.143 38.174 38.000 0.052 0.000 1.233 271 I HN 0.668 nan 8.210 nan 0.000 0.430 272 S N 0.662 116.374 115.700 0.020 0.000 2.400 272 S HA -0.176 4.294 4.470 -0.000 0.000 0.232 272 S C 1.893 176.489 174.600 -0.006 0.000 1.025 272 S CA 1.227 59.430 58.200 0.006 0.000 0.993 272 S CB -0.425 62.787 63.200 0.019 0.000 0.808 272 S HN 0.409 nan 8.310 nan 0.000 0.478 273 L N 1.772 122.999 121.223 0.006 0.000 2.201 273 L HA 0.196 4.536 4.340 -0.000 0.000 0.212 273 L C 1.004 177.865 176.870 -0.014 0.000 1.105 273 L CA 1.334 56.177 54.840 0.004 0.000 0.775 273 L CB -1.314 40.754 42.059 0.015 0.000 0.913 273 L HN 0.477 nan 8.230 nan 0.000 0.440 274 G N -2.663 106.126 108.800 -0.018 0.000 2.716 274 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.686 274 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.686 274 G C 0.609 175.501 174.900 -0.013 0.000 1.337 274 G CA -0.139 44.944 45.100 -0.027 0.000 0.829 274 G HN 0.685 nan 8.290 nan 0.000 0.599 275 A N 0.186 122.999 122.820 -0.013 0.000 1.972 275 A HA 0.018 4.338 4.320 -0.000 0.000 0.219 275 A C 2.068 179.649 177.584 -0.006 0.000 1.169 275 A CA 2.488 54.521 52.037 -0.006 0.000 0.635 275 A CB -0.337 18.659 19.000 -0.008 0.000 0.810 275 A HN 0.775 nan 8.150 nan 0.000 0.446 276 D N -0.211 120.183 120.400 -0.009 0.000 2.084 276 D HA -0.096 4.544 4.640 -0.000 0.000 0.194 276 D C 2.132 178.431 176.300 -0.001 0.000 0.990 276 D CA 1.669 55.666 54.000 -0.005 0.000 0.826 276 D CB -0.702 40.094 40.800 -0.006 0.000 0.971 276 D HN 0.411 nan 8.370 nan 0.000 0.453 277 G N 0.695 109.495 108.800 0.000 0.000 2.404 277 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.215 277 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.215 277 G C 1.843 176.747 174.900 0.006 0.000 1.174 277 G CA 0.333 45.437 45.100 0.005 0.000 0.780 277 G HN 0.264 nan 8.290 nan 0.000 0.537 278 I N 0.524 121.098 120.570 0.006 0.000 2.248 278 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 278 I C 2.626 178.745 176.117 0.003 0.000 1.107 278 I CA 1.427 62.732 61.300 0.008 0.000 1.373 278 I CB -0.213 37.795 38.000 0.013 0.000 1.055 278 I HN 0.261 nan 8.210 nan 0.000 0.418 279 E N 0.711 120.911 120.200 0.000 0.000 2.077 279 E HA -0.280 4.070 4.350 -0.000 0.000 0.193 279 E C 2.266 178.864 176.600 -0.003 0.000 0.989 279 E CA 1.102 57.501 56.400 -0.003 0.000 0.800 279 E CB 0.095 29.793 29.700 -0.003 0.000 0.746 279 E HN 0.178 nan 8.360 nan 0.000 0.452 280 R N 1.265 121.765 120.500 -0.001 0.000 2.073 280 R HA -0.073 4.267 4.340 -0.000 0.000 0.229 280 R C 2.114 178.413 176.300 -0.000 0.000 1.120 280 R CA 1.731 57.831 56.100 -0.000 0.000 0.967 280 R CB -0.265 30.036 30.300 0.002 0.000 0.862 280 R HN -0.022 nan 8.270 nan 0.000 0.436 281 K N 0.080 120.481 120.400 0.002 0.000 2.032 281 K HA -0.152 4.168 4.320 -0.000 0.000 0.209 281 K C 2.007 178.606 176.600 -0.002 0.000 1.048 281 K CA 1.663 57.951 56.287 0.002 0.000 0.927 281 K CB -0.331 32.172 32.500 0.006 0.000 0.712 281 K HN 0.257 nan 8.250 nan 0.000 0.441 282 L N 1.281 122.501 121.223 -0.005 0.000 2.012 282 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 282 L C 2.538 179.400 176.870 -0.014 0.000 1.073 282 L CA 2.178 57.011 54.840 -0.012 0.000 0.748 282 L CB -0.483 41.566 42.059 -0.016 0.000 0.891 282 L HN 0.463 nan 8.230 nan 0.000 0.431 283 E N -0.289 119.905 120.200 -0.010 0.000 2.208 283 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 283 E C 2.145 178.740 176.600 -0.008 0.000 0.988 283 E CA 0.938 57.332 56.400 -0.010 0.000 0.828 283 E CB -0.366 29.329 29.700 -0.008 0.000 0.763 283 E HN 0.533 nan 8.360 nan 0.000 0.478 284 I N 1.764 122.330 120.570 -0.006 0.000 2.179 284 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 284 I C 2.429 178.542 176.117 -0.006 0.000 1.088 284 I CA 1.539 62.836 61.300 -0.005 0.000 1.357 284 I CB -0.184 37.815 38.000 -0.002 0.000 1.051 284 I HN 0.137 nan 8.210 nan 0.000 0.409 285 E N 0.610 120.806 120.200 -0.008 0.000 2.152 285 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 285 E C 2.090 178.682 176.600 -0.012 0.000 0.983 285 E CA 0.849 57.243 56.400 -0.009 0.000 0.818 285 E CB -0.007 29.687 29.700 -0.009 0.000 0.758 285 E HN 0.465 nan 8.360 nan 0.000 0.467 286 K N 0.585 120.976 120.400 -0.015 0.000 2.211 286 K HA -0.056 4.264 4.320 -0.000 0.000 0.203 286 K C 1.960 178.553 176.600 -0.012 0.000 1.050 286 K CA 0.972 57.249 56.287 -0.016 0.000 0.945 286 K CB 0.026 32.515 32.500 -0.019 0.000 0.732 286 K HN 0.009 nan 8.250 nan 0.000 0.451 287 A N 1.048 123.862 122.820 -0.010 0.000 2.123 287 A HA 0.035 4.355 4.320 -0.000 0.000 0.214 287 A C 0.830 178.410 177.584 -0.007 0.000 1.152 287 A CA 0.109 52.141 52.037 -0.008 0.000 0.728 287 A CB 0.111 19.107 19.000 -0.007 0.000 0.814 287 A HN 0.018 nan 8.150 nan 0.000 0.464 288 V N 1.280 121.190 119.914 -0.007 0.000 2.529 288 V HA 0.048 4.168 4.120 -0.000 0.000 0.292 288 V C 1.363 177.453 176.094 -0.007 0.000 1.028 288 V CA 1.180 63.476 62.300 -0.006 0.000 1.074 288 V CB 0.923 32.742 31.823 -0.006 0.000 0.958 288 V HN 0.551 nan 8.190 nan 0.000 0.481 289 T N 2.407 116.957 114.554 -0.006 0.000 3.034 289 T HA 0.071 4.421 4.350 -0.000 0.000 0.248 289 T C 0.362 175.059 174.700 -0.005 0.000 1.040 289 T CA 0.261 62.358 62.100 -0.006 0.000 1.107 289 T CB 0.109 68.974 68.868 -0.005 0.000 0.932 289 T HN 0.681 nan 8.240 nan 0.000 0.474 290 D N 1.610 122.008 120.400 -0.005 0.000 2.469 290 D HA 0.286 4.926 4.640 -0.000 0.000 0.251 290 D C 1.302 177.600 176.300 -0.004 0.000 1.173 290 D CA -0.530 53.467 54.000 -0.004 0.000 0.882 290 D CB 1.514 42.312 40.800 -0.003 0.000 1.129 290 D HN -0.031 nan 8.370 nan 0.000 0.549 291 V N 2.686 122.598 119.914 -0.004 0.000 2.546 291 V HA -0.191 3.929 4.120 -0.000 0.000 0.254 291 V C 2.227 178.320 176.094 -0.002 0.000 1.076 291 V CA 1.876 64.173 62.300 -0.004 0.000 1.087 291 V CB -1.278 30.542 31.823 -0.005 0.000 0.674 291 V HN 0.542 nan 8.190 nan 0.000 0.470 292 A N 1.402 124.222 122.820 -0.001 0.000 2.066 292 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 292 A C 2.250 179.834 177.584 0.000 0.000 1.157 292 A CA 1.342 53.380 52.037 0.001 0.000 0.670 292 A CB -0.454 18.548 19.000 0.003 0.000 0.804 292 A HN 0.822 nan 8.150 nan 0.000 0.453 293 E N 0.017 120.216 120.200 -0.001 0.000 2.110 293 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 293 E C 1.426 178.025 176.600 -0.002 0.000 0.988 293 E CA 1.359 57.758 56.400 -0.002 0.000 0.804 293 E CB -0.360 29.338 29.700 -0.003 0.000 0.745 293 E HN 0.526 nan 8.360 nan 0.000 0.458 294 L N 0.312 121.534 121.223 -0.001 0.000 2.607 294 L HA 0.213 4.553 4.340 -0.000 0.000 0.228 294 L C 0.523 177.393 176.870 0.001 0.000 1.123 294 L CA -0.283 54.557 54.840 -0.001 0.000 0.890 294 L CB 0.140 42.198 42.059 -0.001 0.000 1.103 294 L HN 0.138 nan 8.230 nan 0.000 0.468 295 N N 0.107 118.808 118.700 0.002 0.000 2.626 295 N HA 0.171 4.911 4.740 -0.000 0.000 0.249 295 N C 0.849 176.363 175.510 0.006 0.000 1.021 295 N CA 0.006 53.058 53.050 0.004 0.000 0.886 295 N CB 1.889 40.378 38.487 0.003 0.000 1.149 295 N HN 0.053 nan 8.380 nan 0.000 0.517 296 G N 2.106 110.910 108.800 0.007 0.000 2.446 296 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 296 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 296 G C 1.075 175.986 174.900 0.017 0.000 1.168 296 G CA 0.434 45.539 45.100 0.009 0.000 0.771 296 G HN 0.579 nan 8.290 nan 0.000 0.551 297 E N 0.410 120.620 120.200 0.017 0.000 2.070 297 E HA -0.126 4.223 4.350 -0.000 0.000 0.197 297 E C 2.655 179.271 176.600 0.026 0.000 1.004 297 E CA 0.946 57.359 56.400 0.023 0.000 0.805 297 E CB -0.364 29.347 29.700 0.018 0.000 0.744 297 E HN 0.461 nan 8.360 nan 0.000 0.451 298 L N 0.090 121.324 121.223 0.018 0.000 2.093 298 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 298 L C 2.811 179.697 176.870 0.026 0.000 1.085 298 L CA 1.030 55.880 54.840 0.017 0.000 0.755 298 L CB -0.210 41.854 42.059 0.008 0.000 0.904 298 L HN 0.038 nan 8.230 nan 0.000 0.435 299 R N -0.340 120.176 120.500 0.027 0.000 2.096 299 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 299 R C 1.891 178.233 176.300 0.071 0.000 1.127 299 R CA 1.262 57.383 56.100 0.035 0.000 0.968 299 R CB -0.352 29.958 30.300 0.016 0.000 0.861 299 R HN 0.444 nan 8.270 nan 0.000 0.440 300 N N 0.478 119.224 118.700 0.077 0.000 2.300 300 N HA -0.052 4.688 4.740 -0.000 0.000 0.179 300 N C 1.643 177.227 175.510 0.123 0.000 1.016 300 N CA 0.758 53.888 53.050 0.133 0.000 0.876 300 N CB -0.107 38.445 38.487 0.108 0.000 0.979 300 N HN 0.172 nan 8.380 nan 0.000 0.432 301 R N 0.684 121.225 120.500 0.069 0.000 2.091 301 R HA -0.145 4.195 4.340 -0.000 0.000 0.238 301 R C 2.068 178.392 176.300 0.040 0.000 1.136 301 R CA 1.261 57.385 56.100 0.041 0.000 0.959 301 R CB -0.083 30.230 30.300 0.021 0.000 0.856 301 R HN 0.146 nan 8.270 nan 0.000 0.437 302 Q N -0.069 119.765 119.800 0.057 0.000 2.050 302 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 302 Q C 1.734 177.798 176.000 0.106 0.000 0.980 302 Q CA 1.708 57.548 55.803 0.062 0.000 0.840 302 Q CB -0.578 28.195 28.738 0.058 0.000 0.898 302 Q HN 0.373 nan 8.270 nan 0.000 0.424 303 Y N 0.249 120.550 120.300 0.001 0.000 2.097 303 Y HA -0.240 4.310 4.550 -0.000 0.000 0.282 303 Y C 1.918 177.822 175.900 0.006 0.000 1.152 303 Y CA 1.749 59.851 58.100 0.003 0.000 1.136 303 Y CB -0.881 37.582 38.460 0.004 0.000 0.975 303 Y HN 0.302 nan 8.280 nan 0.000 0.498 304 L N -0.363 120.771 121.223 -0.148 0.000 2.042 304 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 304 L C 2.354 179.140 176.870 -0.140 0.000 1.076 304 L CA 1.907 56.619 54.840 -0.212 0.000 0.749 304 L CB -1.116 40.892 42.059 -0.085 0.000 0.893 304 L HN 0.146 nan 8.230 nan 0.000 0.432 305 V N -0.650 119.227 119.914 -0.061 0.000 2.407 305 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 305 V C 2.509 178.579 176.094 -0.041 0.000 1.055 305 V CA 1.884 64.162 62.300 -0.037 0.000 1.049 305 V CB -0.677 31.136 31.823 -0.016 0.000 0.662 305 V HN 0.483 nan 8.190 nan 0.000 0.455 306 E N -0.460 119.720 120.200 -0.033 0.000 2.077 306 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 306 E C 2.456 179.023 176.600 -0.055 0.000 0.989 306 E CA 1.188 57.581 56.400 -0.011 0.000 0.800 306 E CB -0.083 29.655 29.700 0.064 0.000 0.746 306 E HN 0.518 nan 8.360 nan 0.000 0.452 307 Q N -0.177 119.525 119.800 -0.163 0.000 2.123 307 Q HA -0.107 4.233 4.340 -0.000 0.000 0.199 307 Q C 2.167 178.103 176.000 -0.105 0.000 0.966 307 Q CA 0.678 56.372 55.803 -0.181 0.000 0.845 307 Q CB -0.093 28.420 28.738 -0.375 0.000 0.907 307 Q HN 0.242 nan 8.270 nan 0.000 0.439 308 L N 0.376 121.543 121.223 -0.092 0.000 2.093 308 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 308 L C 2.199 179.052 176.870 -0.028 0.000 1.085 308 L CA 1.744 56.555 54.840 -0.049 0.000 0.755 308 L CB -1.230 40.808 42.059 -0.034 0.000 0.904 308 L HN 0.166 nan 8.230 nan 0.000 0.435 309 T N -1.069 113.470 114.554 -0.025 0.000 2.821 309 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 309 T C 1.920 176.614 174.700 -0.010 0.000 1.046 309 T CA 1.076 63.169 62.100 -0.012 0.000 1.139 309 T CB 0.007 68.871 68.868 -0.007 0.000 0.871 309 T HN 0.262 nan 8.240 nan 0.000 0.454 310 K N 1.159 121.551 120.400 -0.014 0.000 2.211 310 K HA 0.204 4.524 4.320 -0.000 0.000 0.203 310 K C 1.068 177.662 176.600 -0.010 0.000 1.050 310 K CA 0.214 56.496 56.287 -0.008 0.000 0.945 310 K CB -0.039 32.459 32.500 -0.004 0.000 0.732 310 K HN 0.271 nan 8.250 nan 0.000 0.451 311 A N 1.760 124.570 122.820 -0.015 0.000 2.462 311 A HA 0.147 4.467 4.320 -0.000 0.000 0.243 311 A C -0.568 177.012 177.584 -0.007 0.000 1.076 311 A CA -0.006 52.023 52.037 -0.012 0.000 0.773 311 A CB 0.062 19.053 19.000 -0.015 0.000 1.010 311 A HN 0.292 nan 8.150 nan 0.000 0.493 312 N N 0.146 118.842 118.700 -0.007 0.000 2.272 312 N HA 0.620 5.360 4.740 -0.000 0.000 0.305 312 N C -1.305 174.200 175.510 -0.008 0.000 1.103 312 N CA -0.627 52.419 53.050 -0.007 0.000 0.791 312 N CB 1.689 40.170 38.487 -0.011 0.000 1.356 312 N HN 0.431 nan 8.380 nan 0.000 0.486 313 I N 1.750 122.316 120.570 -0.006 0.000 2.465 313 I HA 0.334 4.504 4.170 -0.000 0.000 0.291 313 I C -0.259 175.848 176.117 -0.017 0.000 1.014 313 I CA -0.819 60.475 61.300 -0.011 0.000 1.093 313 I CB 0.975 38.978 38.000 0.005 0.000 1.267 313 I HN 0.705 nan 8.210 nan 0.000 0.431 314 N N 3.697 122.379 118.700 -0.030 0.000 2.545 314 N HA 0.356 5.096 4.740 -0.000 0.000 0.289 314 N C -1.142 174.346 175.510 -0.037 0.000 1.279 314 N CA -0.770 52.262 53.050 -0.028 0.000 0.824 314 N CB 1.693 40.162 38.487 -0.030 0.000 1.395 314 N HN 0.256 nan 8.380 nan 0.000 0.526 315 D N 1.226 121.606 120.400 -0.034 0.000 2.380 315 D HA 0.077 4.717 4.640 -0.000 0.000 0.270 315 D C -0.090 176.182 176.300 -0.048 0.000 1.363 315 D CA 0.229 54.206 54.000 -0.038 0.000 1.057 315 D CB 0.317 41.094 40.800 -0.039 0.000 1.096 315 D HN 0.207 nan 8.370 nan 0.000 0.524 316 V N 3.091 122.977 119.914 -0.047 0.000 2.583 316 V HA 0.092 4.212 4.120 -0.000 0.000 0.287 316 V C 0.695 176.783 176.094 -0.010 0.000 1.051 316 V CA -0.574 61.695 62.300 -0.052 0.000 1.010 316 V CB 1.298 33.056 31.823 -0.109 0.000 0.988 316 V HN 0.322 nan 8.190 nan 0.000 0.478 317 N N 3.411 122.090 118.700 -0.034 0.000 2.430 317 N HA 0.773 5.513 4.740 -0.000 0.000 0.292 317 N C -0.870 174.635 175.510 -0.007 0.000 1.051 317 N CA -0.325 52.677 53.050 -0.080 0.000 0.917 317 N CB 1.258 39.685 38.487 -0.100 0.000 1.164 317 N HN 0.568 nan 8.380 nan 0.000 0.484 318 F N -1.631 118.177 119.950 -0.236 0.000 2.773 318 F HA 0.604 5.131 4.527 -0.000 0.000 0.314 318 F C -1.287 174.360 175.800 -0.256 0.000 1.160 318 F CA -0.927 56.911 58.000 -0.269 0.000 0.920 318 F CB 1.044 39.773 39.000 -0.452 0.000 1.323 318 F HN 0.114 nan 8.300 nan 0.000 0.457 319 T N 2.206 116.691 114.554 -0.116 0.000 2.812 319 T HA 0.400 4.750 4.350 -0.000 0.000 0.282 319 T C -2.454 172.131 174.700 -0.192 0.000 0.990 319 T CA -1.307 60.532 62.100 -0.435 0.000 0.960 319 T CB 1.931 70.386 68.868 -0.690 0.000 0.948 319 T HN 0.510 nan 8.240 nan 0.000 0.438 320 P HA 0.177 nan 4.420 nan 0.000 0.258 320 P C -0.515 176.835 177.300 0.082 0.000 1.403 320 P CA 0.063 63.259 63.100 0.159 0.000 0.826 320 P CB -0.572 31.227 31.700 0.164 0.000 1.414 321 F N -2.600 117.296 119.950 -0.090 0.000 2.817 321 F HA 0.803 5.330 4.527 -0.000 0.000 0.317 321 F C -1.438 174.255 175.800 -0.179 0.000 1.168 321 F CA -2.069 55.873 58.000 -0.097 0.000 0.911 321 F CB 0.778 39.632 39.000 -0.242 0.000 1.337 321 F HN -0.421 nan 8.300 nan 0.000 0.464 322 K N 0.595 121.124 120.400 0.216 0.000 2.397 322 K HA 0.459 4.779 4.320 -0.000 0.000 0.253 322 K C -2.212 174.521 176.600 0.223 0.000 0.932 322 K CA -0.559 55.790 56.287 0.105 0.000 0.795 322 K CB 1.025 33.519 32.500 -0.011 0.000 1.159 322 K HN 0.733 nan 8.250 nan 0.000 0.424 323 Y N 3.819 124.274 120.300 0.258 0.000 2.465 323 Y HA 0.000 4.550 4.550 -0.000 0.000 0.331 323 Y C 1.378 177.320 175.900 0.070 0.000 1.102 323 Y CA -0.308 57.884 58.100 0.153 0.000 1.358 323 Y CB 1.248 39.793 38.460 0.142 0.000 1.213 323 Y HN 0.602 nan 8.280 nan 0.000 0.525 324 Q N 2.414 122.368 119.800 0.256 0.000 2.204 324 Q HA 0.035 4.375 4.340 -0.000 0.000 0.198 324 Q C -0.485 175.579 176.000 0.106 0.000 0.946 324 Q CA 0.634 56.520 55.803 0.137 0.000 0.859 324 Q CB 0.430 29.247 28.738 0.132 0.000 0.946 324 Q HN 0.551 nan 8.270 nan 0.000 0.474 325 L N 0.262 121.543 121.223 0.097 0.000 2.482 325 L HA 0.354 4.694 4.340 -0.000 0.000 0.269 325 L C -0.539 176.172 176.870 -0.266 0.000 0.967 325 L CA -0.470 54.351 54.840 -0.032 0.000 0.851 325 L CB 1.933 43.989 42.059 -0.005 0.000 1.242 325 L HN -0.074 nan 8.230 nan 0.000 0.404 326 S N 5.383 120.789 115.700 -0.490 0.000 2.579 326 S HA 0.507 4.977 4.470 -0.000 0.000 0.275 326 S C -2.263 172.056 174.600 -0.469 0.000 1.345 326 S CA -0.549 57.075 58.200 -0.959 0.000 1.031 326 S CB 0.354 63.215 63.200 -0.565 0.000 0.892 326 S HN 0.614 nan 8.310 nan 0.000 0.529 327 P HA 0.042 nan 4.420 nan 0.000 0.256 327 P C -0.369 176.885 177.300 -0.076 0.000 1.173 327 P CA 0.190 63.215 63.100 -0.125 0.000 0.768 327 P CB 0.007 31.688 31.700 -0.031 0.000 0.758 328 S N 3.829 119.503 115.700 -0.043 0.000 2.579 328 S HA 0.200 4.670 4.470 -0.000 0.000 0.275 328 S C 0.068 174.672 174.600 0.008 0.000 1.345 328 S CA -0.747 57.441 58.200 -0.020 0.000 1.031 328 S CB 0.353 63.547 63.200 -0.010 0.000 0.892 328 S HN 0.318 nan 8.310 nan 0.000 0.529 329 L N 3.757 124.988 121.223 0.014 0.000 2.270 329 L HA 0.530 4.870 4.340 -0.000 0.000 0.286 329 L C -2.033 174.861 176.870 0.040 0.000 1.059 329 L CA -2.222 52.639 54.840 0.034 0.000 0.839 329 L CB -0.069 42.009 42.059 0.032 0.000 1.221 329 L HN 0.620 nan 8.230 nan 0.000 0.431 330 P HA 0.000 nan 4.420 nan 0.000 0.216 330 P CA 0.000 63.135 63.100 0.058 0.000 0.800 330 P CB 0.000 31.735 31.700 0.058 0.000 0.726