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 3ngb_1_I DATA FIRST_RESID 44 DATA SEQUENCE VWKDADTTLF cASDAKAHET EVHNVWATHA cVPTDPNPQE IHLENVTENF DATA SEQUENCE NMWKNNMVEQ MQEDVISLWD QSLQPcVKLT GXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXGSVIKQ AcPKISFDPI PIHYcTPAGY VILKcNDKNF NGTGPcKNVS DATA SEQUENCE SVQcTHGIKP VVSTQLLLNG SLAEEEIIIR SENLTNNAKT IIVHLNKSVE DATA SEQUENCE INcTRPSNGX XXXXXXXXXX XXXXXXXXXG GDIRKAYcEI NGTKWNKVLK DATA SEQUENCE QVTEKLKEHF NNXKTIIFQP PSGGDLEITM HHFNcRGEFF YcNTTQLFNN DATA SEQUENCE TcIGXXXXXX NETMKGcNGT ITLPcKIKQI INMWQGTGQA MYAPPIDGKI DATA SEQUENCE NcVSNITGIL LTRDGGANNT SNETFRPGGG NIKDNWRSEL YKYKVVQIE 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 44 V HA 0.000 nan 4.120 nan 0.000 0.244 44 V C 0.000 176.117 176.094 0.038 0.000 1.182 44 V CA 0.000 62.182 62.300 -0.197 0.000 1.235 44 V CB 0.000 31.747 31.823 -0.127 0.000 1.184 45 W N 4.935 126.212 121.300 -0.038 0.000 2.940 45 W HA 0.881 5.541 4.660 -0.000 0.000 0.394 45 W C -1.362 175.133 176.519 -0.039 0.000 1.155 45 W CA -0.535 56.784 57.345 -0.045 0.000 1.165 45 W CB 0.889 30.324 29.460 -0.042 0.000 1.492 45 W HN 0.787 nan 8.180 nan 0.000 0.593 46 K N -0.017 120.570 120.400 0.312 0.000 2.536 46 K HA 0.448 4.768 4.320 -0.000 0.000 0.269 46 K C -1.442 175.282 176.600 0.207 0.000 0.965 46 K CA -0.897 55.499 56.287 0.181 0.000 0.860 46 K CB 2.030 34.576 32.500 0.076 0.000 1.423 46 K HN 0.266 nan 8.250 nan 0.000 0.438 47 D N 0.902 121.389 120.400 0.145 0.000 2.401 47 D HA 0.409 5.049 4.640 -0.000 0.000 0.254 47 D C -0.697 175.675 176.300 0.120 0.000 1.192 47 D CA 0.431 54.504 54.000 0.122 0.000 0.885 47 D CB 1.166 42.015 40.800 0.081 0.000 1.147 47 D HN 0.744 nan 8.370 nan 0.000 0.478 48 A N 2.545 125.454 122.820 0.147 0.000 2.587 48 A HA 0.580 4.899 4.320 -0.000 0.000 0.293 48 A C -1.435 176.244 177.584 0.157 0.000 1.087 48 A CA -0.934 51.205 52.037 0.171 0.000 0.692 48 A CB 1.586 20.734 19.000 0.246 0.000 1.291 48 A HN 0.310 nan 8.150 nan 0.000 0.407 49 D N 0.719 121.189 120.400 0.116 0.000 2.375 49 D HA 0.722 5.362 4.640 -0.000 0.000 0.247 49 D C -0.453 175.834 176.300 -0.021 0.000 1.061 49 D CA 0.175 54.201 54.000 0.044 0.000 0.834 49 D CB 1.985 42.809 40.800 0.039 0.000 1.247 49 D HN 0.503 nan 8.370 nan 0.000 0.489 50 T N -0.335 114.131 114.554 -0.147 0.000 2.841 50 T HA 0.385 4.735 4.350 -0.000 0.000 0.296 50 T C -0.914 173.680 174.700 -0.176 0.000 1.166 50 T CA -0.484 61.460 62.100 -0.260 0.000 1.007 50 T CB 1.208 69.609 68.868 -0.779 0.000 1.253 50 T HN 0.126 nan 8.240 nan 0.000 0.511 51 T N 3.484 117.961 114.554 -0.130 0.000 2.743 51 T HA 0.405 4.754 4.350 -0.000 0.000 0.290 51 T C 0.342 175.027 174.700 -0.024 0.000 0.908 51 T CA -0.165 61.909 62.100 -0.043 0.000 1.092 51 T CB -0.542 68.327 68.868 0.001 0.000 0.882 51 T HN 0.321 nan 8.240 nan 0.000 0.531 52 L N 3.557 124.774 121.223 -0.010 0.000 2.466 52 L HA 0.594 4.934 4.340 -0.000 0.000 0.257 52 L C 0.153 177.080 176.870 0.094 0.000 1.189 52 L CA -0.898 53.934 54.840 -0.013 0.000 0.813 52 L CB 0.315 42.365 42.059 -0.015 0.000 1.118 52 L HN 0.623 nan 8.230 nan 0.000 0.471 53 F N -0.480 119.475 119.950 0.008 0.000 2.532 53 F HA 0.660 5.187 4.527 -0.000 0.000 0.321 53 F C 0.045 175.787 175.800 -0.097 0.000 1.089 53 F CA -1.463 56.514 58.000 -0.039 0.000 0.926 53 F CB 0.557 39.521 39.000 -0.059 0.000 1.168 53 F HN 0.534 nan 8.300 nan 0.000 0.459 54 c N 1.944 120.510 118.600 -0.057 0.000 2.347 54 c HA 0.994 5.564 4.570 -0.000 0.000 0.366 54 c C 0.052 174.096 174.090 -0.076 0.000 1.241 54 c CA -0.077 56.070 56.329 -0.303 0.000 2.360 54 c CB 0.447 42.678 42.510 -0.465 0.000 2.290 54 c HN 1.419 nan 8.230 nan 0.000 0.587 55 A N 1.365 124.122 122.820 -0.105 0.000 2.540 55 A HA 0.869 5.189 4.320 -0.000 0.000 0.297 55 A C -0.440 177.190 177.584 0.077 0.000 1.056 55 A CA 0.297 52.339 52.037 0.008 0.000 0.700 55 A CB 1.136 20.156 19.000 0.034 0.000 1.280 55 A HN 2.319 nan 8.150 nan 0.000 0.398 56 S N 0.301 116.037 115.700 0.060 0.000 2.625 56 S HA 0.619 5.088 4.470 -0.000 0.000 0.271 56 S C -1.209 173.426 174.600 0.057 0.000 1.161 56 S CA -0.630 57.629 58.200 0.098 0.000 0.820 56 S CB 1.530 64.752 63.200 0.036 0.000 1.137 56 S HN 0.386 nan 8.310 nan 0.000 0.470 57 D N 1.451 121.889 120.400 0.063 0.000 2.519 57 D HA 0.404 5.044 4.640 -0.000 0.000 0.238 57 D C 0.721 177.036 176.300 0.024 0.000 1.192 57 D CA 0.124 54.147 54.000 0.039 0.000 0.835 57 D CB -0.150 40.678 40.800 0.046 0.000 0.975 57 D HN 0.799 nan 8.370 nan 0.000 0.490 58 A N 0.876 123.705 122.820 0.016 0.000 2.540 58 A HA 0.047 4.367 4.320 -0.000 0.000 0.239 58 A C 0.534 178.116 177.584 -0.003 0.000 1.061 58 A CA 0.192 52.232 52.037 0.005 0.000 0.758 58 A CB 0.288 19.293 19.000 0.007 0.000 0.991 58 A HN 0.040 nan 8.150 nan 0.000 0.502 59 K N 2.481 122.860 120.400 -0.035 0.000 2.253 59 K HA 0.425 4.745 4.320 -0.000 0.000 0.277 59 K C 0.972 177.507 176.600 -0.110 0.000 1.053 59 K CA 0.177 56.431 56.287 -0.056 0.000 0.892 59 K CB 1.522 33.931 32.500 -0.153 0.000 1.102 59 K HN 0.731 nan 8.250 nan 0.000 0.469 60 A N 2.491 125.308 122.820 -0.005 0.000 2.015 60 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 60 A C 1.785 179.372 177.584 0.005 0.000 1.163 60 A CA 1.475 53.515 52.037 0.005 0.000 0.646 60 A CB -0.772 18.251 19.000 0.037 0.000 0.806 60 A HN 0.962 nan 8.150 nan 0.000 0.448 61 H N -1.224 117.853 119.070 0.011 0.000 2.529 61 H HA 0.251 4.807 4.556 -0.001 0.000 0.277 61 H C 0.772 176.108 175.328 0.014 0.000 0.999 61 H CA 0.744 56.798 56.048 0.010 0.000 1.256 61 H CB -0.190 29.576 29.762 0.007 0.000 1.402 61 H HN 0.384 nan 8.280 nan 0.000 0.566 62 E N 0.866 120.733 120.200 -0.555 0.000 2.338 62 E HA 0.026 4.376 4.350 -0.000 0.000 0.272 62 E C 0.960 177.483 176.600 -0.128 0.000 1.029 62 E CA 0.144 56.319 56.400 -0.375 0.000 0.872 62 E CB 1.229 30.707 29.700 -0.371 0.000 1.015 62 E HN 0.270 nan 8.360 nan 0.000 0.417 63 T N 3.019 117.535 114.554 -0.064 0.000 3.107 63 T HA 0.015 4.365 4.350 -0.000 0.000 0.249 63 T C 0.118 174.812 174.700 -0.010 0.000 1.096 63 T CA -0.163 61.926 62.100 -0.018 0.000 1.012 63 T CB -0.085 68.785 68.868 0.003 0.000 0.977 63 T HN 0.380 nan 8.240 nan 0.000 0.527 64 E N 1.321 121.506 120.200 -0.024 0.000 2.360 64 E HA 0.059 4.409 4.350 -0.000 0.000 0.269 64 E C 1.297 177.898 176.600 0.003 0.000 1.022 64 E CA -0.081 56.314 56.400 -0.008 0.000 0.887 64 E CB 1.331 31.018 29.700 -0.021 0.000 0.990 64 E HN 0.043 nan 8.360 nan 0.000 0.426 65 V N 5.941 125.851 119.914 -0.007 0.000 2.250 65 V HA -0.315 3.805 4.120 -0.000 0.000 0.250 65 V C 2.132 178.188 176.094 -0.063 0.000 1.060 65 V CA 2.070 64.342 62.300 -0.048 0.000 1.030 65 V CB -0.688 31.068 31.823 -0.111 0.000 0.643 65 V HN 0.705 nan 8.190 nan 0.000 0.445 66 H N -0.189 118.824 119.070 -0.094 0.000 2.321 66 H HA -0.113 4.443 4.556 -0.000 0.000 0.300 66 H C 2.357 177.722 175.328 0.061 0.000 1.087 66 H CA 1.725 57.745 56.048 -0.046 0.000 1.319 66 H CB -0.373 29.286 29.762 -0.171 0.000 1.379 66 H HN 0.522 nan 8.280 nan 0.000 0.501 67 N N 0.677 119.451 118.700 0.123 0.000 2.149 67 N HA -0.125 4.614 4.740 -0.000 0.000 0.188 67 N C 2.051 177.605 175.510 0.073 0.000 1.019 67 N CA 1.076 54.164 53.050 0.063 0.000 0.857 67 N CB 0.005 38.481 38.487 -0.018 0.000 0.997 67 N HN 0.081 nan 8.380 nan 0.000 0.426 68 V N 0.082 120.050 119.914 0.090 0.000 2.358 68 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 68 V C 1.969 178.187 176.094 0.207 0.000 1.047 68 V CA 1.430 63.798 62.300 0.112 0.000 1.035 68 V CB -0.611 31.271 31.823 0.098 0.000 0.658 68 V HN 0.449 nan 8.190 nan 0.000 0.452 69 W N 1.107 122.440 121.300 0.054 0.000 2.379 69 W HA -0.139 4.521 4.660 -0.000 0.000 0.307 69 W C 2.427 178.860 176.519 -0.143 0.000 1.200 69 W CA 1.926 59.303 57.345 0.054 0.000 1.297 69 W CB -0.317 29.152 29.460 0.015 0.000 1.140 69 W HN 0.157 nan 8.180 nan 0.000 0.507 70 A N -0.464 122.421 122.820 0.108 0.000 2.070 70 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 70 A C 1.818 179.250 177.584 -0.253 0.000 1.159 70 A CA 2.067 54.022 52.037 -0.136 0.000 0.656 70 A CB -1.181 17.880 19.000 0.102 0.000 0.800 70 A HN 0.327 nan 8.150 nan 0.000 0.453 71 T N -0.302 114.165 114.554 -0.144 0.000 2.737 71 T HA -0.134 4.215 4.350 -0.000 0.000 0.265 71 T C 1.720 176.340 174.700 -0.134 0.000 1.038 71 T CA 1.939 63.983 62.100 -0.092 0.000 1.144 71 T CB -0.375 68.489 68.868 -0.006 0.000 0.866 71 T HN 1.029 nan 8.240 nan 0.000 0.434 72 H N -0.345 118.595 119.070 -0.217 0.000 2.562 72 H HA 0.645 5.201 4.556 -0.001 0.000 0.267 72 H C 1.773 176.917 175.328 -0.306 0.000 0.959 72 H CA 0.677 56.594 56.048 -0.218 0.000 1.204 72 H CB -0.057 29.596 29.762 -0.183 0.000 1.430 72 H HN 0.293 nan 8.280 nan 0.000 0.545 73 A N 0.445 122.640 122.820 -1.041 0.000 1.938 73 A HA 0.241 4.561 4.320 -0.000 0.000 0.207 73 A C 1.210 178.470 177.584 -0.540 0.000 1.292 73 A CA 0.360 51.827 52.037 -0.950 0.000 0.700 73 A CB -0.390 17.592 19.000 -1.696 0.000 0.947 73 A HN 0.431 nan 8.150 nan 0.000 0.476 74 c N -0.757 117.545 118.600 -0.498 0.000 2.517 74 c HA 0.635 5.205 4.570 -0.000 0.000 0.357 74 c C 0.490 174.492 174.090 -0.147 0.000 1.485 74 c CA -0.002 56.180 56.329 -0.246 0.000 2.148 74 c CB 0.901 43.298 42.510 -0.188 0.000 2.019 74 c HN 0.656 nan 8.230 nan 0.000 0.576 75 V N -2.560 117.318 119.914 -0.060 0.000 3.102 75 V HA 0.637 4.756 4.120 -0.000 0.000 0.312 75 V C -3.059 173.024 176.094 -0.019 0.000 1.135 75 V CA -2.489 59.783 62.300 -0.046 0.000 1.022 75 V CB 0.837 32.632 31.823 -0.047 0.000 1.056 75 V HN 0.676 nan 8.190 nan 0.000 0.436 76 P HA 0.165 nan 4.420 nan 0.000 0.265 76 P C -0.030 177.260 177.300 -0.018 0.000 1.187 76 P CA 0.497 63.587 63.100 -0.017 0.000 0.766 76 P CB 0.063 31.751 31.700 -0.021 0.000 0.820 77 T N 2.017 116.553 114.554 -0.030 0.000 2.901 77 T HA 0.035 4.385 4.350 -0.000 0.000 0.301 77 T C 0.172 174.823 174.700 -0.082 0.000 1.012 77 T CA 0.103 62.148 62.100 -0.092 0.000 1.135 77 T CB -0.136 68.658 68.868 -0.123 0.000 0.936 77 T HN 0.366 nan 8.240 nan 0.000 0.539 78 D N 3.427 123.767 120.400 -0.101 0.000 2.382 78 D HA 0.137 4.777 4.640 -0.000 0.000 0.259 78 D C -1.297 174.966 176.300 -0.061 0.000 1.224 78 D CA -1.885 52.078 54.000 -0.062 0.000 0.894 78 D CB 1.098 41.868 40.800 -0.049 0.000 1.127 78 D HN 0.161 nan 8.370 nan 0.000 0.487 79 P HA -0.066 nan 4.420 nan 0.000 0.220 79 P C -0.572 176.714 177.300 -0.023 0.000 1.148 79 P CA 0.798 63.881 63.100 -0.027 0.000 0.803 79 P CB 0.043 31.732 31.700 -0.018 0.000 0.782 80 N N -1.494 117.194 118.700 -0.021 0.000 2.898 80 N HA 0.254 4.993 4.740 -0.000 0.000 0.245 80 N C -2.939 172.562 175.510 -0.015 0.000 1.185 80 N CA -2.480 50.561 53.050 -0.014 0.000 0.879 80 N CB -0.390 38.092 38.487 -0.008 0.000 1.157 80 N HN -0.070 nan 8.380 nan 0.000 0.503 81 P HA 0.001 nan 4.420 nan 0.000 0.260 81 P C -0.499 176.800 177.300 -0.002 0.000 1.185 81 P CA 0.208 63.298 63.100 -0.018 0.000 0.763 81 P CB 0.493 32.186 31.700 -0.012 0.000 0.776 82 Q N 3.229 123.030 119.800 0.000 0.000 2.368 82 Q HA 0.226 4.566 4.340 -0.000 0.000 0.256 82 Q C -0.534 175.474 176.000 0.013 0.000 0.980 82 Q CA -0.353 55.455 55.803 0.008 0.000 0.887 82 Q CB 0.545 29.288 28.738 0.007 0.000 1.221 82 Q HN 0.494 nan 8.270 nan 0.000 0.458 83 E N 3.587 123.798 120.200 0.020 0.000 2.227 83 E HA 0.643 4.993 4.350 -0.000 0.000 0.268 83 E C -0.888 175.732 176.600 0.034 0.000 0.907 83 E CA -0.891 55.526 56.400 0.028 0.000 0.786 83 E CB 1.612 31.334 29.700 0.038 0.000 1.191 83 E HN 0.538 nan 8.360 nan 0.000 0.411 84 I N 2.684 123.273 120.570 0.032 0.000 2.493 84 I HA 0.107 4.276 4.170 -0.000 0.000 0.279 84 I C -0.407 175.744 176.117 0.057 0.000 1.045 84 I CA -0.792 60.533 61.300 0.042 0.000 1.106 84 I CB 1.436 39.444 38.000 0.013 0.000 1.216 84 I HN 0.643 nan 8.210 nan 0.000 0.459 85 H N 7.666 126.739 119.070 0.006 0.000 3.160 85 H HA 0.235 4.791 4.556 -0.000 0.000 0.257 85 H C -0.729 174.614 175.328 0.024 0.000 1.140 85 H CA -0.153 55.901 56.048 0.010 0.000 1.492 85 H CB 0.632 30.399 29.762 0.008 0.000 1.529 85 H HN 0.502 nan 8.280 nan 0.000 0.490 86 L N 6.056 127.123 121.223 -0.260 0.000 2.369 86 L HA 0.101 4.441 4.340 -0.000 0.000 0.279 86 L C 0.640 177.388 176.870 -0.202 0.000 1.108 86 L CA 0.136 54.896 54.840 -0.133 0.000 0.852 86 L CB 0.497 42.535 42.059 -0.035 0.000 1.169 86 L HN 0.561 nan 8.230 nan 0.000 0.452 87 E N 3.223 123.411 120.200 -0.021 0.000 2.277 87 E HA 0.219 4.569 4.350 -0.000 0.000 0.274 87 E C -0.094 176.526 176.600 0.034 0.000 1.022 87 E CA -0.725 55.698 56.400 0.038 0.000 0.853 87 E CB 0.696 30.467 29.700 0.118 0.000 1.086 87 E HN 0.474 nan 8.360 nan 0.000 0.397 88 N N -0.263 118.459 118.700 0.037 0.000 2.725 88 N HA -0.165 4.575 4.740 -0.000 0.000 0.249 88 N C -1.243 174.279 175.510 0.019 0.000 1.103 88 N CA 0.640 53.706 53.050 0.028 0.000 0.707 88 N CB -1.187 37.315 38.487 0.026 0.000 1.043 88 N HN 0.239 nan 8.380 nan 0.000 0.553 89 V N -0.807 119.120 119.914 0.022 0.000 2.823 89 V HA 0.816 4.936 4.120 -0.000 0.000 0.312 89 V C -0.382 175.733 176.094 0.036 0.000 1.072 89 V CA -0.028 62.294 62.300 0.037 0.000 0.937 89 V CB 2.413 34.296 31.823 0.100 0.000 1.013 89 V HN 0.244 nan 8.190 nan 0.000 0.430 90 T N 5.092 119.666 114.554 0.034 0.000 3.186 90 T HA 0.486 4.836 4.350 -0.000 0.000 0.320 90 T C -1.063 173.649 174.700 0.020 0.000 0.955 90 T CA -0.525 61.596 62.100 0.035 0.000 1.030 90 T CB 0.813 69.698 68.868 0.028 0.000 1.013 90 T HN 0.777 nan 8.240 nan 0.000 0.454 91 E N 3.367 123.574 120.200 0.011 0.000 2.222 91 E HA 0.486 4.836 4.350 -0.000 0.000 0.267 91 E C -0.503 175.988 176.600 -0.182 0.000 0.963 91 E CA -0.939 55.397 56.400 -0.107 0.000 0.837 91 E CB 1.328 30.906 29.700 -0.203 0.000 1.183 91 E HN 0.588 nan 8.360 nan 0.000 0.403 92 N N 0.599 119.167 118.700 -0.221 0.000 2.473 92 N HA 0.391 5.131 4.740 -0.000 0.000 0.291 92 N C -1.092 174.244 175.510 -0.290 0.000 1.083 92 N CA -0.173 52.816 53.050 -0.102 0.000 0.951 92 N CB 0.513 39.005 38.487 0.009 0.000 1.164 92 N HN 0.202 nan 8.380 nan 0.000 0.480 93 F N 0.484 120.545 119.950 0.185 0.000 2.520 93 F HA 0.391 4.918 4.527 0.000 0.000 0.322 93 F C 0.540 176.502 175.800 0.269 0.000 1.103 93 F CA -0.906 57.225 58.000 0.219 0.000 0.926 93 F CB 1.430 40.566 39.000 0.227 0.000 1.154 93 F HN 0.269 nan 8.300 nan 0.000 0.453 94 N N 3.985 122.896 118.700 0.352 0.000 2.851 94 N HA 0.119 4.859 4.740 -0.000 0.000 0.248 94 N C 0.724 176.348 175.510 0.191 0.000 1.221 94 N CA -0.192 53.020 53.050 0.270 0.000 0.847 94 N CB 0.759 39.374 38.487 0.214 0.000 1.150 94 N HN 0.887 nan 8.380 nan 0.000 0.507 95 M N 1.352 120.998 119.600 0.077 0.000 2.260 95 M HA -0.106 4.373 4.480 -0.000 0.000 0.261 95 M C -0.036 176.063 176.300 -0.335 0.000 1.066 95 M CA 1.826 57.004 55.300 -0.203 0.000 1.082 95 M CB 0.055 32.360 32.600 -0.492 0.000 1.388 95 M HN 0.433 nan 8.290 nan 0.000 0.419 96 W N 0.442 121.810 121.300 0.114 0.000 3.316 96 W HA 0.215 4.875 4.660 -0.001 0.000 0.327 96 W C 0.423 176.992 176.519 0.083 0.000 1.232 96 W CA -0.460 56.934 57.345 0.083 0.000 1.805 96 W CB 0.457 29.951 29.460 0.057 0.000 1.090 96 W HN -0.032 nan 8.180 nan 0.000 0.654 97 K N 0.686 121.221 120.400 0.226 0.000 3.054 97 K HA 0.122 4.441 4.320 -0.000 0.000 0.203 97 K C -0.670 176.007 176.600 0.129 0.000 1.126 97 K CA -0.180 56.210 56.287 0.172 0.000 1.023 97 K CB 0.048 32.646 32.500 0.164 0.000 0.722 97 K HN -0.106 nan 8.250 nan 0.000 0.441 98 N N 1.729 120.495 118.700 0.111 0.000 2.422 98 N HA 0.093 4.833 4.740 -0.000 0.000 0.266 98 N C 0.681 176.232 175.510 0.067 0.000 1.007 98 N CA 0.042 53.145 53.050 0.090 0.000 0.941 98 N CB 0.847 39.385 38.487 0.084 0.000 1.115 98 N HN 0.130 nan 8.380 nan 0.000 0.492 99 N N 3.938 122.671 118.700 0.054 0.000 2.309 99 N HA -0.090 4.649 4.740 -0.000 0.000 0.182 99 N C 1.170 176.675 175.510 -0.008 0.000 1.018 99 N CA 0.762 53.832 53.050 0.033 0.000 0.876 99 N CB 0.163 38.668 38.487 0.030 0.000 0.972 99 N HN 0.597 nan 8.380 nan 0.000 0.434 100 M N 0.272 119.851 119.600 -0.034 0.000 2.149 100 M HA -0.153 4.327 4.480 -0.000 0.000 0.261 100 M C 2.166 178.365 176.300 -0.169 0.000 1.064 100 M CA 1.189 56.410 55.300 -0.132 0.000 1.102 100 M CB -0.249 32.269 32.600 -0.135 0.000 1.369 100 M HN -0.024 nan 8.290 nan 0.000 0.408 101 V N 0.437 120.323 119.914 -0.047 0.000 2.392 101 V HA -0.226 3.894 4.120 -0.000 0.000 0.249 101 V C 2.330 178.463 176.094 0.065 0.000 1.059 101 V CA 1.703 64.030 62.300 0.044 0.000 1.051 101 V CB -0.790 31.107 31.823 0.124 0.000 0.658 101 V HN 0.437 nan 8.190 nan 0.000 0.455 102 E N 0.012 120.240 120.200 0.046 0.000 2.150 102 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 102 E C 2.207 178.823 176.600 0.026 0.000 0.985 102 E CA 1.135 57.574 56.400 0.065 0.000 0.814 102 E CB -0.197 29.539 29.700 0.060 0.000 0.752 102 E HN 0.712 nan 8.360 nan 0.000 0.466 103 Q N -0.096 119.672 119.800 -0.052 0.000 2.123 103 Q HA 0.040 4.380 4.340 -0.000 0.000 0.196 103 Q C 2.234 178.161 176.000 -0.122 0.000 0.958 103 Q CA 0.883 56.650 55.803 -0.061 0.000 0.841 103 Q CB -0.140 28.551 28.738 -0.079 0.000 0.915 103 Q HN 0.196 nan 8.270 nan 0.000 0.455 104 M N 0.500 119.879 119.600 -0.369 0.000 2.159 104 M HA -0.218 4.261 4.480 -0.000 0.000 0.263 104 M C 2.144 178.211 176.300 -0.389 0.000 1.063 104 M CA 1.482 56.474 55.300 -0.514 0.000 1.110 104 M CB 0.079 32.178 32.600 -0.835 0.000 1.374 104 M HN 0.007 nan 8.290 nan 0.000 0.411 105 Q N 0.567 120.272 119.800 -0.159 0.000 2.050 105 Q HA -0.252 4.088 4.340 -0.000 0.000 0.202 105 Q C 2.007 178.104 176.000 0.162 0.000 0.980 105 Q CA 2.309 58.213 55.803 0.169 0.000 0.840 105 Q CB -0.407 28.547 28.738 0.361 0.000 0.898 105 Q HN 0.773 nan 8.270 nan 0.000 0.424 106 E N -0.007 120.260 120.200 0.112 0.000 2.153 106 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 106 E C 1.161 177.836 176.600 0.125 0.000 0.988 106 E CA 1.325 57.797 56.400 0.121 0.000 0.811 106 E CB 0.187 29.952 29.700 0.108 0.000 0.746 106 E HN 0.269 nan 8.360 nan 0.000 0.466 107 D N -0.241 120.223 120.400 0.108 0.000 2.084 107 D HA -0.132 4.508 4.640 -0.000 0.000 0.196 107 D C 2.026 178.254 176.300 -0.120 0.000 0.985 107 D CA 1.092 55.163 54.000 0.118 0.000 0.826 107 D CB -0.288 40.645 40.800 0.222 0.000 0.978 107 D HN 0.070 nan 8.370 nan 0.000 0.456 108 V N 1.174 121.020 119.914 -0.114 0.000 2.392 108 V HA -0.221 3.899 4.120 -0.000 0.000 0.249 108 V C 2.463 178.685 176.094 0.214 0.000 1.059 108 V CA 1.105 63.397 62.300 -0.013 0.000 1.051 108 V CB -0.393 31.453 31.823 0.039 0.000 0.658 108 V HN 0.222 nan 8.190 nan 0.000 0.455 109 I N -0.024 120.675 120.570 0.215 0.000 2.127 109 I HA -0.278 3.892 4.170 -0.000 0.000 0.241 109 I C 2.763 178.929 176.117 0.081 0.000 1.075 109 I CA 1.989 63.330 61.300 0.068 0.000 1.334 109 I CB -0.522 37.496 38.000 0.030 0.000 1.040 109 I HN 0.369 nan 8.210 nan 0.000 0.405 110 S N 1.022 116.780 115.700 0.096 0.000 2.374 110 S HA -0.235 4.235 4.470 -0.000 0.000 0.227 110 S C 2.129 176.794 174.600 0.108 0.000 1.037 110 S CA 1.536 59.824 58.200 0.146 0.000 1.024 110 S CB -0.463 62.896 63.200 0.264 0.000 0.861 110 S HN 0.422 nan 8.310 nan 0.000 0.456 111 L N -0.672 120.473 121.223 -0.131 0.000 2.012 111 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 111 L C 2.139 179.034 176.870 0.043 0.000 1.073 111 L CA 1.878 56.514 54.840 -0.341 0.000 0.748 111 L CB -0.353 41.289 42.059 -0.696 0.000 0.891 111 L HN 0.477 nan 8.230 nan 0.000 0.431 112 W N 0.435 121.712 121.300 -0.038 0.000 2.436 112 W HA -0.117 4.543 4.660 -0.001 0.000 0.284 112 W C 2.217 178.753 176.519 0.028 0.000 1.225 112 W CA 0.891 58.273 57.345 0.062 0.000 1.271 112 W CB -0.361 29.176 29.460 0.127 0.000 1.114 112 W HN 0.244 nan 8.180 nan 0.000 0.559 113 D N -0.822 119.700 120.400 0.202 0.000 2.269 113 D HA -0.142 4.498 4.640 -0.000 0.000 0.208 113 D C 1.868 178.229 176.300 0.101 0.000 0.963 113 D CA 1.246 55.316 54.000 0.116 0.000 0.864 113 D CB -0.393 40.450 40.800 0.073 0.000 0.936 113 D HN 0.445 nan 8.370 nan 0.000 0.505 114 Q N -1.194 118.675 119.800 0.115 0.000 2.194 114 Q HA 0.316 4.656 4.340 -0.000 0.000 0.214 114 Q C 0.954 177.003 176.000 0.082 0.000 0.838 114 Q CA 0.037 55.901 55.803 0.103 0.000 0.972 114 Q CB 0.898 29.722 28.738 0.143 0.000 1.131 114 Q HN -0.115 nan 8.270 nan 0.000 0.498 115 S N 0.232 115.965 115.700 0.056 0.000 2.877 115 S HA 0.234 4.704 4.470 -0.000 0.000 0.230 115 S C 0.362 174.968 174.600 0.009 0.000 0.999 115 S CA -0.333 57.872 58.200 0.010 0.000 0.866 115 S CB 0.343 63.499 63.200 -0.073 0.000 0.819 115 S HN 0.225 nan 8.310 nan 0.000 0.607 116 L N 3.470 124.688 121.223 -0.008 0.000 2.477 116 L HA 0.239 4.579 4.340 -0.000 0.000 0.272 116 L C -0.117 176.850 176.870 0.161 0.000 1.157 116 L CA 1.021 55.907 54.840 0.077 0.000 0.889 116 L CB -0.487 41.634 42.059 0.102 0.000 1.158 116 L HN 0.455 nan 8.230 nan 0.000 0.473 117 Q N 5.445 125.352 119.800 0.179 0.000 2.571 117 Q HA 0.327 4.666 4.340 -0.000 0.000 0.243 117 Q C -2.243 173.749 176.000 -0.014 0.000 1.055 117 Q CA -1.803 54.045 55.803 0.076 0.000 0.815 117 Q CB 1.306 30.074 28.738 0.051 0.000 1.151 117 Q HN 0.408 nan 8.270 nan 0.000 0.519 118 P HA 0.028 nan 4.420 nan 0.000 0.271 118 P C 0.092 177.204 177.300 -0.314 0.000 1.216 118 P CA -0.217 62.502 63.100 -0.635 0.000 0.771 118 P CB 0.884 32.216 31.700 -0.614 0.000 0.864 119 c N 2.358 120.791 118.600 -0.279 0.000 2.432 119 c HA 0.124 4.693 4.570 -0.000 0.000 0.282 119 c C 1.247 175.261 174.090 -0.127 0.000 1.388 119 c CA 0.440 56.685 56.329 -0.139 0.000 1.777 119 c CB -0.734 41.723 42.510 -0.089 0.000 1.882 119 c HN 0.465 nan 8.230 nan 0.000 0.520 120 V N -0.142 119.670 119.914 -0.169 0.000 3.167 120 V HA 0.515 4.634 4.120 -0.000 0.000 0.293 120 V C -1.778 174.231 176.094 -0.142 0.000 1.379 120 V CA -0.632 61.594 62.300 -0.124 0.000 1.019 120 V CB 2.092 33.861 31.823 -0.089 0.000 1.115 120 V HN 0.236 nan 8.190 nan 0.000 0.442 121 K N 5.655 125.994 120.400 -0.102 0.000 2.668 121 K HA 0.541 4.861 4.320 -0.000 0.000 0.246 121 K C -1.780 174.783 176.600 -0.063 0.000 0.976 121 K CA -0.585 55.647 56.287 -0.092 0.000 0.902 121 K CB 1.374 33.824 32.500 -0.084 0.000 1.172 121 K HN 0.734 nan 8.250 nan 0.000 0.452 122 L N 3.693 124.881 121.223 -0.058 0.000 2.259 122 L HA 0.269 4.609 4.340 -0.000 0.000 0.288 122 L C 0.037 176.884 176.870 -0.038 0.000 1.051 122 L CA -0.387 54.427 54.840 -0.044 0.000 0.824 122 L CB 1.488 43.523 42.059 -0.041 0.000 1.206 122 L HN 0.547 nan 8.230 nan 0.000 0.429 123 T N 2.846 117.381 114.554 -0.032 0.000 2.892 123 T HA 0.622 4.972 4.350 -0.000 0.000 0.311 123 T C 0.237 174.925 174.700 -0.021 0.000 1.033 123 T CA 0.374 62.458 62.100 -0.027 0.000 0.991 123 T CB 0.700 69.552 68.868 -0.027 0.000 0.981 123 T HN 0.941 nan 8.240 nan 0.000 0.457 199 S N -0.103 115.587 115.700 -0.017 0.000 2.672 199 S HA 0.750 5.220 4.470 -0.000 0.000 0.276 199 S C -0.583 174.003 174.600 -0.023 0.000 1.207 199 S CA -0.256 57.933 58.200 -0.018 0.000 1.002 199 S CB 1.863 65.053 63.200 -0.017 0.000 0.998 199 S HN 1.170 nan 8.310 nan 0.000 0.542 200 V N 4.740 124.640 119.914 -0.025 0.000 2.663 200 V HA 0.514 4.633 4.120 -0.000 0.000 0.286 200 V C -1.933 174.142 176.094 -0.031 0.000 1.085 200 V CA -0.547 61.734 62.300 -0.030 0.000 0.916 200 V CB 1.043 32.849 31.823 -0.029 0.000 1.039 200 V HN 0.818 nan 8.190 nan 0.000 0.453 201 I N 6.911 127.458 120.570 -0.038 0.000 2.354 201 I HA 0.554 4.724 4.170 -0.000 0.000 0.292 201 I C 0.221 176.310 176.117 -0.047 0.000 0.989 201 I CA -0.060 61.217 61.300 -0.038 0.000 1.188 201 I CB 1.726 39.704 38.000 -0.036 0.000 1.342 201 I HN 0.476 nan 8.210 nan 0.000 0.457 202 K N 6.816 127.192 120.400 -0.040 0.000 2.221 202 K HA 0.711 5.030 4.320 -0.000 0.000 0.258 202 K C -0.720 175.857 176.600 -0.038 0.000 0.944 202 K CA -0.823 55.438 56.287 -0.044 0.000 0.823 202 K CB 2.089 34.568 32.500 -0.036 0.000 1.113 202 K HN 0.710 nan 8.250 nan 0.000 0.431 203 Q N 0.222 119.996 119.800 -0.043 0.000 2.707 203 Q HA 0.618 4.958 4.340 -0.000 0.000 0.307 203 Q C -1.381 174.600 176.000 -0.031 0.000 0.934 203 Q CA -1.250 54.534 55.803 -0.033 0.000 0.753 203 Q CB 1.041 29.760 28.738 -0.031 0.000 1.478 203 Q HN 0.540 nan 8.270 nan 0.000 0.458 204 A N 0.120 122.929 122.820 -0.019 0.000 2.498 204 A HA 0.338 4.658 4.320 -0.000 0.000 0.239 204 A C -0.070 177.508 177.584 -0.010 0.000 1.068 204 A CA -0.082 51.948 52.037 -0.011 0.000 0.766 204 A CB 0.211 19.209 19.000 -0.002 0.000 1.003 204 A HN 0.716 nan 8.150 nan 0.000 0.497 205 c N 5.174 123.773 118.600 -0.002 0.000 3.075 205 c HA 0.545 5.115 4.570 -0.000 0.000 0.262 205 c C -2.491 171.621 174.090 0.035 0.000 1.371 205 c CA -1.891 54.445 56.329 0.013 0.000 1.594 205 c CB -1.324 41.187 42.510 0.002 0.000 1.849 205 c HN 0.717 nan 8.230 nan 0.000 0.475 206 P HA 0.361 nan 4.420 nan 0.000 0.285 206 P C -0.580 176.747 177.300 0.045 0.000 1.259 206 P CA -0.157 62.963 63.100 0.034 0.000 0.794 206 P CB 0.687 32.402 31.700 0.026 0.000 0.940 207 K N 2.333 122.756 120.400 0.038 0.000 2.436 207 K HA 0.252 4.572 4.320 -0.000 0.000 0.275 207 K C 0.473 177.090 176.600 0.028 0.000 0.999 207 K CA 0.236 56.542 56.287 0.032 0.000 0.980 207 K CB -0.273 32.239 32.500 0.021 0.000 0.919 207 K HN 0.512 nan 8.250 nan 0.000 0.484 208 I N -2.517 118.068 120.570 0.024 0.000 2.957 208 I HA 0.464 4.634 4.170 -0.000 0.000 0.310 208 I C -0.321 175.826 176.117 0.050 0.000 1.063 208 I CA -0.924 60.397 61.300 0.035 0.000 1.033 208 I CB 2.317 40.340 38.000 0.038 0.000 1.230 208 I HN 0.295 nan 8.210 nan 0.000 0.447 209 S N 3.195 118.929 115.700 0.057 0.000 2.400 209 S HA 0.442 4.911 4.470 -0.000 0.000 0.295 209 S C -0.991 173.677 174.600 0.114 0.000 1.113 209 S CA -0.344 57.896 58.200 0.067 0.000 1.064 209 S CB -0.432 62.788 63.200 0.034 0.000 0.990 209 S HN 0.441 nan 8.310 nan 0.000 0.502 210 F N 4.656 124.590 119.950 -0.027 0.000 2.444 210 F HA 0.582 5.109 4.527 -0.001 0.000 0.342 210 F C -0.387 175.432 175.800 0.031 0.000 1.121 210 F CA -0.560 57.440 58.000 0.001 0.000 0.997 210 F CB 1.443 40.382 39.000 -0.102 0.000 1.130 210 F HN 0.532 nan 8.300 nan 0.000 0.454 211 D N 7.644 127.839 120.400 -0.342 0.000 2.266 211 D HA 0.221 4.861 4.640 -0.000 0.000 0.218 211 D C -2.986 172.966 176.300 -0.579 0.000 1.311 211 D CA -1.238 52.580 54.000 -0.304 0.000 0.918 211 D CB 1.404 42.133 40.800 -0.119 0.000 1.530 211 D HN 0.051 nan 8.370 nan 0.000 0.514 212 P HA 0.209 nan 4.420 nan 0.000 0.265 212 P C -0.205 176.773 177.300 -0.535 0.000 1.187 212 P CA 0.061 62.456 63.100 -1.175 0.000 0.766 212 P CB 0.434 31.770 31.700 -0.607 0.000 0.820 213 I N -0.147 120.182 120.570 -0.403 0.000 2.957 213 I HA 0.700 4.870 4.170 -0.000 0.000 0.310 213 I C -2.784 173.248 176.117 -0.141 0.000 1.063 213 I CA -3.653 57.537 61.300 -0.183 0.000 1.033 213 I CB 2.232 40.175 38.000 -0.096 0.000 1.230 213 I HN 0.015 nan 8.210 nan 0.000 0.447 214 P HA 0.340 nan 4.420 nan 0.000 0.271 214 P C -1.001 176.168 177.300 -0.218 0.000 1.233 214 P CA 0.254 63.249 63.100 -0.175 0.000 0.764 214 P CB 0.495 32.096 31.700 -0.165 0.000 0.825 215 I N 4.192 124.605 120.570 -0.262 0.000 2.362 215 I HA 0.230 4.400 4.170 -0.000 0.000 0.289 215 I C 0.630 176.494 176.117 -0.421 0.000 0.994 215 I CA -0.431 60.706 61.300 -0.271 0.000 1.158 215 I CB 0.660 38.540 38.000 -0.199 0.000 1.315 215 I HN 0.328 nan 8.210 nan 0.000 0.451 216 H N 5.888 124.800 119.070 -0.264 0.000 2.487 216 H HA 0.320 4.875 4.556 -0.000 0.000 0.333 216 H C -1.215 173.845 175.328 -0.447 0.000 1.114 216 H CA -0.171 55.716 56.048 -0.269 0.000 1.310 216 H CB 1.026 30.677 29.762 -0.186 0.000 1.462 216 H HN 0.404 nan 8.280 nan 0.000 0.516 217 Y N 0.913 121.096 120.300 -0.195 0.000 2.328 217 Y HA 0.239 4.789 4.550 -0.001 0.000 0.336 217 Y C 0.016 175.689 175.900 -0.378 0.000 0.960 217 Y CA -0.329 57.604 58.100 -0.278 0.000 1.134 217 Y CB 1.255 39.553 38.460 -0.271 0.000 1.166 217 Y HN 0.524 nan 8.280 nan 0.000 0.464 218 c N 0.985 119.287 118.600 -0.498 0.000 2.719 218 c HA 0.774 5.344 4.570 -0.000 0.000 0.327 218 c C 0.128 173.789 174.090 -0.716 0.000 1.238 218 c CA -0.967 54.946 56.329 -0.694 0.000 1.727 218 c CB 1.623 43.521 42.510 -1.021 0.000 2.256 218 c HN 0.856 nan 8.230 nan 0.000 0.489 219 T N -0.334 113.991 114.554 -0.383 0.000 2.895 219 T HA 0.605 4.955 4.350 -0.000 0.000 0.283 219 T C -2.656 172.129 174.700 0.142 0.000 1.014 219 T CA -1.265 60.760 62.100 -0.124 0.000 1.037 219 T CB 1.165 70.031 68.868 -0.004 0.000 1.006 219 T HN 0.416 nan 8.240 nan 0.000 0.468 220 P HA 0.376 nan 4.420 nan 0.000 0.306 220 P C -0.662 176.799 177.300 0.269 0.000 1.301 220 P CA -0.618 62.661 63.100 0.298 0.000 0.744 220 P CB 0.010 31.811 31.700 0.168 0.000 1.400 221 A N -0.601 122.351 122.820 0.219 0.000 2.320 221 A HA 0.531 4.851 4.320 -0.000 0.000 0.287 221 A C 0.955 178.666 177.584 0.212 0.000 1.181 221 A CA 0.353 52.494 52.037 0.174 0.000 0.831 221 A CB -1.046 18.015 19.000 0.102 0.000 1.102 221 A HN 0.785 nan 8.150 nan 0.000 0.513 222 G N 0.754 109.630 108.800 0.127 0.000 2.168 222 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.197 222 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.197 222 G C -0.205 174.532 174.900 -0.272 0.000 0.997 222 G CA 0.332 45.405 45.100 -0.045 0.000 0.658 222 G HN 0.827 nan 8.290 nan 0.000 0.513 223 Y N -1.933 118.380 120.300 0.021 0.000 2.705 223 Y HA 0.826 5.376 4.550 -0.000 0.000 0.332 223 Y C 0.064 175.943 175.900 -0.035 0.000 1.157 223 Y CA -0.739 57.361 58.100 -0.001 0.000 1.091 223 Y CB 2.331 40.798 38.460 0.010 0.000 1.301 223 Y HN 0.535 nan 8.280 nan 0.000 0.488 224 V N 1.200 121.176 119.914 0.104 0.000 3.236 224 V HA 0.460 4.579 4.120 -0.000 0.000 0.287 224 V C -1.935 174.136 176.094 -0.039 0.000 1.491 224 V CA -0.841 61.454 62.300 -0.010 0.000 1.037 224 V CB 2.197 33.959 31.823 -0.102 0.000 1.160 224 V HN 0.618 nan 8.190 nan 0.000 0.453 225 I N 5.172 125.723 120.570 -0.031 0.000 2.312 225 I HA 0.405 4.575 4.170 -0.000 0.000 0.290 225 I C -0.251 175.877 176.117 0.019 0.000 1.008 225 I CA -0.453 60.857 61.300 0.018 0.000 1.226 225 I CB 1.422 39.453 38.000 0.052 0.000 1.371 225 I HN 0.402 nan 8.210 nan 0.000 0.468 226 L N 6.977 128.215 121.223 0.024 0.000 2.349 226 L HA 0.336 4.675 4.340 -0.000 0.000 0.275 226 L C 0.205 177.161 176.870 0.143 0.000 1.115 226 L CA -0.164 54.704 54.840 0.046 0.000 0.820 226 L CB 0.653 42.733 42.059 0.036 0.000 1.135 226 L HN 0.536 nan 8.230 nan 0.000 0.445 227 K N 3.265 123.675 120.400 0.016 0.000 2.450 227 K HA 0.276 4.596 4.320 -0.000 0.000 0.257 227 K C -1.062 175.353 176.600 -0.308 0.000 0.953 227 K CA -0.612 55.550 56.287 -0.208 0.000 0.844 227 K CB 1.519 33.932 32.500 -0.144 0.000 1.103 227 K HN 0.656 nan 8.250 nan 0.000 0.429 228 c N 4.649 122.847 118.600 -0.669 0.000 2.576 228 c HA 0.295 4.865 4.570 -0.000 0.000 0.401 228 c C 0.651 174.474 174.090 -0.445 0.000 1.314 228 c CA -0.355 55.552 56.329 -0.702 0.000 1.855 228 c CB -0.699 40.969 42.510 -1.403 0.000 2.537 228 c HN 0.881 nan 8.230 nan 0.000 0.578 229 N N 2.441 120.988 118.700 -0.255 0.000 2.205 229 N HA 0.106 4.846 4.740 -0.000 0.000 0.201 229 N C -0.616 174.849 175.510 -0.075 0.000 1.128 229 N CA 0.035 53.002 53.050 -0.137 0.000 0.867 229 N CB 0.052 38.508 38.487 -0.051 0.000 0.996 229 N HN 0.713 nan 8.380 nan 0.000 0.503 230 D N 1.743 122.089 120.400 -0.090 0.000 2.412 230 D HA -0.004 4.636 4.640 -0.000 0.000 0.257 230 D C 1.316 177.648 176.300 0.053 0.000 1.217 230 D CA 0.186 54.190 54.000 0.006 0.000 0.897 230 D CB 0.917 41.747 40.800 0.049 0.000 1.132 230 D HN -0.086 nan 8.370 nan 0.000 0.493 231 K N 1.800 122.228 120.400 0.046 0.000 2.280 231 K HA -0.100 4.220 4.320 -0.000 0.000 0.202 231 K C 0.268 176.907 176.600 0.067 0.000 1.047 231 K CA 0.783 57.100 56.287 0.050 0.000 0.942 231 K CB 0.072 32.594 32.500 0.037 0.000 0.739 231 K HN 0.270 nan 8.250 nan 0.000 0.457 232 N N 0.269 119.019 118.700 0.084 0.000 2.598 232 N HA 0.063 4.803 4.740 -0.000 0.000 0.309 232 N C -1.153 174.429 175.510 0.119 0.000 1.645 232 N CA -0.345 52.749 53.050 0.075 0.000 0.936 232 N CB -0.080 38.440 38.487 0.056 0.000 1.323 232 N HN -0.005 nan 8.380 nan 0.000 0.497 233 F N 2.381 122.317 119.950 -0.025 0.000 2.410 233 F HA 0.221 4.747 4.527 -0.001 0.000 0.348 233 F C 1.184 176.949 175.800 -0.059 0.000 1.106 233 F CA -1.003 56.986 58.000 -0.018 0.000 1.163 233 F CB 0.788 39.776 39.000 -0.020 0.000 1.129 233 F HN 0.110 nan 8.300 nan 0.000 0.516 234 N N 3.136 121.435 118.700 -0.669 0.000 2.313 234 N HA 0.223 4.963 4.740 -0.000 0.000 0.207 234 N C 1.106 176.222 175.510 -0.657 0.000 1.141 234 N CA 0.415 53.157 53.050 -0.513 0.000 0.830 234 N CB 0.347 38.687 38.487 -0.246 0.000 1.008 234 N HN 0.919 nan 8.380 nan 0.000 0.481 235 G N -0.856 107.190 108.800 -1.257 0.000 2.268 235 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.240 235 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.240 235 G C 0.133 174.821 174.900 -0.352 0.000 1.010 235 G CA 0.586 45.311 45.100 -0.625 0.000 0.618 235 G HN 0.928 nan 8.290 nan 0.000 0.516 236 T N -2.026 112.271 114.554 -0.429 0.000 2.893 236 T HA 0.871 5.221 4.350 -0.000 0.000 0.291 236 T C 0.497 175.273 174.700 0.126 0.000 1.028 236 T CA 0.572 62.700 62.100 0.046 0.000 0.995 236 T CB 2.417 71.370 68.868 0.141 0.000 1.051 236 T HN 2.366 nan 8.240 nan 0.000 0.470 237 G N 2.371 111.372 108.800 0.335 0.000 2.592 237 G HA2 0.142 4.102 3.960 -0.000 0.000 0.684 237 G HA3 0.142 4.102 3.960 -0.000 0.000 0.684 237 G C -3.289 171.894 174.900 0.472 0.000 1.291 237 G CA -0.899 44.401 45.100 0.333 0.000 0.891 237 G HN 0.822 nan 8.290 nan 0.000 0.544 238 P HA 0.462 nan 4.420 nan 0.000 0.272 238 P C -0.167 177.281 177.300 0.247 0.000 1.230 238 P CA -0.259 62.977 63.100 0.226 0.000 0.788 238 P CB 1.239 33.022 31.700 0.138 0.000 0.949 239 c N 2.840 121.526 118.600 0.144 0.000 2.478 239 c HA 0.294 4.864 4.570 -0.000 0.000 0.334 239 c C 1.245 175.364 174.090 0.048 0.000 1.106 239 c CA -0.414 55.934 56.329 0.032 0.000 1.363 239 c CB -0.517 41.913 42.510 -0.133 0.000 1.941 239 c HN 0.577 nan 8.230 nan 0.000 0.436 240 K N 2.358 122.784 120.400 0.043 0.000 2.504 240 K HA 0.007 4.327 4.320 -0.000 0.000 0.195 240 K C 0.377 176.991 176.600 0.024 0.000 1.036 240 K CA 0.534 56.845 56.287 0.039 0.000 0.984 240 K CB 0.021 32.548 32.500 0.046 0.000 0.788 240 K HN 0.507 nan 8.250 nan 0.000 0.488 241 N N 0.874 119.576 118.700 0.003 0.000 2.569 241 N HA 0.161 4.901 4.740 -0.000 0.000 0.254 241 N C -1.729 173.745 175.510 -0.060 0.000 1.004 241 N CA -0.315 52.730 53.050 -0.009 0.000 0.904 241 N CB 1.168 39.669 38.487 0.023 0.000 1.165 241 N HN -0.269 nan 8.380 nan 0.000 0.513 242 V N 1.549 121.402 119.914 -0.101 0.000 2.769 242 V HA 0.683 4.803 4.120 -0.000 0.000 0.312 242 V C 0.329 176.309 176.094 -0.190 0.000 1.061 242 V CA -0.662 61.587 62.300 -0.085 0.000 0.931 242 V CB 1.710 33.543 31.823 0.018 0.000 1.010 242 V HN 0.740 nan 8.190 nan 0.000 0.433 243 S N 1.529 117.161 115.700 -0.113 0.000 2.921 243 S HA 0.805 5.275 4.470 -0.000 0.000 0.315 243 S C -0.344 174.213 174.600 -0.072 0.000 1.087 243 S CA -0.636 57.508 58.200 -0.094 0.000 0.877 243 S CB 1.878 65.071 63.200 -0.012 0.000 1.340 243 S HN 0.858 nan 8.310 nan 0.000 0.622 244 S N 0.453 116.126 115.700 -0.044 0.000 2.737 244 S HA 0.575 5.044 4.470 -0.000 0.000 0.269 244 S C -0.877 173.713 174.600 -0.016 0.000 1.150 244 S CA -0.466 57.698 58.200 -0.061 0.000 1.077 244 S CB 0.026 63.167 63.200 -0.098 0.000 1.075 244 S HN 1.421 nan 8.310 nan 0.000 0.476 245 V N 3.419 123.338 119.914 0.009 0.000 2.994 245 V HA 0.715 4.835 4.120 -0.000 0.000 0.318 245 V C 0.746 176.843 176.094 0.005 0.000 1.085 245 V CA -0.668 61.650 62.300 0.029 0.000 0.998 245 V CB 1.781 33.656 31.823 0.087 0.000 1.063 245 V HN 0.734 nan 8.190 nan 0.000 0.447 246 Q N 0.362 120.158 119.800 -0.006 0.000 2.391 246 Q HA 0.352 4.692 4.340 -0.000 0.000 0.211 246 Q C 0.153 176.105 176.000 -0.080 0.000 0.908 246 Q CA 0.851 56.638 55.803 -0.026 0.000 0.920 246 Q CB 0.210 28.946 28.738 -0.002 0.000 1.056 246 Q HN 0.970 nan 8.270 nan 0.000 0.523 247 c N -0.439 118.116 118.600 -0.075 0.000 2.994 247 c HA 0.676 5.246 4.570 -0.000 0.000 0.304 247 c C 0.401 174.430 174.090 -0.102 0.000 1.273 247 c CA -0.683 55.572 56.329 -0.123 0.000 1.537 247 c CB 1.170 43.601 42.510 -0.132 0.000 2.001 247 c HN 0.537 nan 8.230 nan 0.000 0.471 248 T N -0.694 113.727 114.554 -0.223 0.000 2.753 248 T HA 0.342 4.692 4.350 -0.000 0.000 0.309 248 T C 0.387 175.104 174.700 0.028 0.000 1.043 248 T CA 0.064 61.909 62.100 -0.424 0.000 0.964 248 T CB 0.156 68.530 68.868 -0.824 0.000 1.206 248 T HN 0.889 nan 8.240 nan 0.000 0.528 249 H N -1.051 118.030 119.070 0.019 0.000 2.417 249 H HA 0.434 4.990 4.556 -0.001 0.000 0.325 249 H C 0.794 176.021 175.328 -0.169 0.000 1.549 249 H CA -0.674 55.441 56.048 0.113 0.000 1.476 249 H CB -0.247 29.593 29.762 0.130 0.000 1.732 249 H HN 0.883 nan 8.280 nan 0.000 0.695 250 G N 0.887 109.616 108.800 -0.118 0.000 2.494 250 G HA2 0.378 4.338 3.960 -0.000 0.000 0.297 250 G HA3 0.378 4.338 3.960 -0.000 0.000 0.297 250 G C -0.121 174.645 174.900 -0.223 0.000 0.971 250 G CA -0.475 44.395 45.100 -0.383 0.000 1.378 250 G HN 0.489 nan 8.290 nan 0.000 0.456 251 I N 2.181 122.542 120.570 -0.349 0.000 2.321 251 I HA 0.223 4.392 4.170 -0.000 0.000 0.291 251 I C 0.275 176.323 176.117 -0.116 0.000 0.998 251 I CA -0.543 60.640 61.300 -0.196 0.000 1.227 251 I CB 1.602 39.471 38.000 -0.219 0.000 1.368 251 I HN 0.228 nan 8.210 nan 0.000 0.466 252 K N 7.587 127.967 120.400 -0.032 0.000 2.248 252 K HA 0.308 4.628 4.320 -0.000 0.000 0.281 252 K C -2.228 174.401 176.600 0.049 0.000 1.054 252 K CA -1.538 54.728 56.287 -0.035 0.000 0.903 252 K CB 0.829 33.309 32.500 -0.032 0.000 1.077 252 K HN 0.238 nan 8.250 nan 0.000 0.474 253 P HA 0.006 nan 4.420 nan 0.000 0.237 253 P C -0.764 176.759 177.300 0.371 0.000 1.701 253 P CA -0.054 63.073 63.100 0.046 0.000 0.955 253 P CB -0.024 31.660 31.700 -0.027 0.000 1.937 254 V N 2.427 122.569 119.914 0.380 0.000 2.372 254 V HA 0.068 4.188 4.120 -0.000 0.000 0.261 254 V C 0.842 177.044 176.094 0.181 0.000 1.055 254 V CA -0.725 61.738 62.300 0.272 0.000 0.930 254 V CB 0.915 32.825 31.823 0.145 0.000 1.031 254 V HN 0.166 nan 8.190 nan 0.000 0.479 255 V N 3.836 123.829 119.914 0.130 0.000 2.488 255 V HA 0.891 5.011 4.120 -0.000 0.000 0.277 255 V C 0.175 176.187 176.094 -0.136 0.000 1.046 255 V CA 0.040 62.206 62.300 -0.222 0.000 0.986 255 V CB 0.798 32.257 31.823 -0.606 0.000 0.989 255 V HN 0.965 nan 8.190 nan 0.000 0.475 256 S N 2.797 118.389 115.700 -0.179 0.000 2.567 256 S HA 0.801 5.271 4.470 -0.000 0.000 0.270 256 S C -0.464 174.118 174.600 -0.030 0.000 1.152 256 S CA -0.237 57.926 58.200 -0.063 0.000 0.835 256 S CB 1.764 64.975 63.200 0.019 0.000 1.115 256 S HN 1.632 nan 8.310 nan 0.000 0.459 257 T N -1.087 113.513 114.554 0.076 0.000 2.908 257 T HA 0.730 5.080 4.350 -0.000 0.000 0.290 257 T C 0.413 175.256 174.700 0.237 0.000 1.034 257 T CA -0.261 61.911 62.100 0.120 0.000 1.010 257 T CB 1.488 70.437 68.868 0.134 0.000 1.068 257 T HN 0.915 nan 8.240 nan 0.000 0.481 258 Q N -0.976 118.926 119.800 0.170 0.000 2.446 258 Q HA -0.228 4.111 4.340 -0.000 0.000 0.184 258 Q C -0.601 175.499 176.000 0.166 0.000 2.887 258 Q CA 1.374 57.288 55.803 0.184 0.000 0.208 258 Q CB -1.331 27.553 28.738 0.244 0.000 0.206 258 Q HN 0.552 nan 8.270 nan 0.000 0.395 259 L N 1.477 122.797 121.223 0.161 0.000 2.295 259 L HA 0.451 4.791 4.340 -0.000 0.000 0.285 259 L C -0.282 176.630 176.870 0.071 0.000 1.035 259 L CA 0.210 55.074 54.840 0.041 0.000 0.806 259 L CB 1.368 43.279 42.059 -0.245 0.000 1.214 259 L HN 0.181 nan 8.230 nan 0.000 0.426 260 L N 4.490 125.731 121.223 0.029 0.000 2.265 260 L HA 0.395 4.735 4.340 -0.000 0.000 0.288 260 L C -0.604 176.259 176.870 -0.011 0.000 1.058 260 L CA -0.544 54.303 54.840 0.012 0.000 0.809 260 L CB 0.918 42.986 42.059 0.015 0.000 1.179 260 L HN 0.317 nan 8.230 nan 0.000 0.429 261 L N 3.434 124.651 121.223 -0.010 0.000 2.334 261 L HA 0.435 4.775 4.340 -0.000 0.000 0.270 261 L C 0.687 177.548 176.870 -0.014 0.000 1.018 261 L CA -0.314 54.502 54.840 -0.040 0.000 0.811 261 L CB 0.927 42.940 42.059 -0.077 0.000 1.271 261 L HN 0.488 nan 8.230 nan 0.000 0.443 262 N N 0.086 118.767 118.700 -0.031 0.000 2.696 262 N HA -0.177 4.563 4.740 -0.000 0.000 0.249 262 N C 0.260 175.786 175.510 0.027 0.000 1.090 262 N CA 1.090 54.133 53.050 -0.011 0.000 0.716 262 N CB -1.114 37.364 38.487 -0.015 0.000 1.020 262 N HN 0.911 nan 8.380 nan 0.000 0.548 263 G N -1.067 107.752 108.800 0.031 0.000 2.532 263 G HA2 0.545 4.505 3.960 -0.000 0.000 0.291 263 G HA3 0.545 4.505 3.960 -0.000 0.000 0.291 263 G C -0.185 174.761 174.900 0.076 0.000 1.349 263 G CA 0.080 45.228 45.100 0.081 0.000 1.038 263 G HN 0.348 nan 8.290 nan 0.000 0.518 264 S N -0.535 115.248 115.700 0.139 0.000 2.457 264 S HA 0.553 5.023 4.470 -0.000 0.000 0.289 264 S C 0.198 174.843 174.600 0.075 0.000 1.163 264 S CA -0.756 57.511 58.200 0.112 0.000 1.078 264 S CB 0.962 64.232 63.200 0.116 0.000 0.987 264 S HN 0.447 nan 8.310 nan 0.000 0.482 265 L N 2.201 123.429 121.223 0.009 0.000 2.474 265 L HA 0.413 4.753 4.340 -0.000 0.000 0.259 265 L C 1.094 178.044 176.870 0.134 0.000 1.232 265 L CA -0.584 54.220 54.840 -0.060 0.000 0.821 265 L CB 0.133 42.171 42.059 -0.036 0.000 1.108 265 L HN 0.908 nan 8.230 nan 0.000 0.495 266 A N 0.605 123.496 122.820 0.118 0.000 2.388 266 A HA 0.164 4.484 4.320 -0.000 0.000 0.257 266 A C 0.920 178.583 177.584 0.132 0.000 1.095 266 A CA -0.487 51.725 52.037 0.293 0.000 0.791 266 A CB 0.456 19.635 19.000 0.298 0.000 1.029 266 A HN 0.819 nan 8.150 nan 0.000 0.489 267 E N 1.257 121.524 120.200 0.112 0.000 2.007 267 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 267 E C 1.552 178.178 176.600 0.043 0.000 0.999 267 E CA 2.023 58.459 56.400 0.061 0.000 0.811 267 E CB 0.027 29.756 29.700 0.048 0.000 0.762 267 E HN 0.920 nan 8.360 nan 0.000 0.450 268 E N 0.248 120.474 120.200 0.043 0.000 2.182 268 E HA -0.017 4.333 4.350 -0.000 0.000 0.195 268 E C 0.465 177.082 176.600 0.027 0.000 0.933 268 E CA 0.126 56.544 56.400 0.030 0.000 0.940 268 E CB 0.576 30.293 29.700 0.028 0.000 0.945 268 E HN 0.226 nan 8.360 nan 0.000 0.477 269 E N -0.306 119.914 120.200 0.033 0.000 2.450 269 E HA 0.361 4.711 4.350 -0.000 0.000 0.272 269 E C -0.541 176.082 176.600 0.038 0.000 0.967 269 E CA -0.855 55.561 56.400 0.027 0.000 0.818 269 E CB 0.985 30.697 29.700 0.019 0.000 1.401 269 E HN 0.028 nan 8.360 nan 0.000 0.450 270 I N 1.100 121.687 120.570 0.027 0.000 2.752 270 I HA 0.095 4.265 4.170 -0.000 0.000 0.287 270 I C -0.027 176.111 176.117 0.036 0.000 1.188 270 I CA 0.275 61.594 61.300 0.032 0.000 1.427 270 I CB 0.089 38.094 38.000 0.009 0.000 1.365 270 I HN 0.339 nan 8.210 nan 0.000 0.585 271 I N 6.431 127.023 120.570 0.038 0.000 2.498 271 I HA 0.327 4.496 4.170 -0.000 0.000 0.290 271 I C -0.507 175.590 176.117 -0.033 0.000 1.032 271 I CA -0.764 60.528 61.300 -0.014 0.000 1.073 271 I CB 2.131 40.074 38.000 -0.096 0.000 1.251 271 I HN 0.287 nan 8.210 nan 0.000 0.426 272 I N 6.194 126.716 120.570 -0.079 0.000 2.297 272 I HA 0.360 4.530 4.170 -0.000 0.000 0.291 272 I C 0.172 176.227 176.117 -0.104 0.000 1.033 272 I CA -0.326 60.899 61.300 -0.126 0.000 1.253 272 I CB 0.687 38.495 38.000 -0.319 0.000 1.396 272 I HN 0.489 nan 8.210 nan 0.000 0.476 273 R N 3.864 124.357 120.500 -0.011 0.000 2.338 273 R HA 0.652 4.991 4.340 -0.000 0.000 0.317 273 R C -0.426 176.048 176.300 0.291 0.000 0.968 273 R CA -0.463 55.700 56.100 0.105 0.000 0.849 273 R CB 2.073 32.398 30.300 0.041 0.000 1.128 273 R HN 0.643 nan 8.270 nan 0.000 0.448 274 S N 0.620 116.492 115.700 0.286 0.000 2.542 274 S HA 0.033 4.503 4.470 -0.000 0.000 0.276 274 S C 0.340 174.750 174.600 -0.317 0.000 1.148 274 S CA -0.722 57.437 58.200 -0.070 0.000 0.886 274 S CB 1.807 64.950 63.200 -0.095 0.000 1.109 274 S HN 0.805 nan 8.310 nan 0.000 0.458 275 E N 2.091 121.588 120.200 -1.172 0.000 2.268 275 E HA -0.020 4.329 4.350 -0.000 0.000 0.195 275 E C -0.185 176.207 176.600 -0.345 0.000 0.995 275 E CA 0.639 56.458 56.400 -0.968 0.000 0.836 275 E CB 0.144 29.169 29.700 -1.125 0.000 0.763 275 E HN 0.455 nan 8.360 nan 0.000 0.491 276 N N -0.505 118.024 118.700 -0.283 0.000 3.261 276 N HA 0.026 4.766 4.740 -0.000 0.000 0.227 276 N C 0.109 175.564 175.510 -0.091 0.000 1.338 276 N CA -0.089 52.879 53.050 -0.137 0.000 0.833 276 N CB 0.519 38.939 38.487 -0.112 0.000 1.606 276 N HN 0.027 nan 8.380 nan 0.000 0.649 277 L N 0.552 121.746 121.223 -0.050 0.000 2.129 277 L HA -0.191 4.148 4.340 -0.000 0.000 0.212 277 L C 2.295 179.224 176.870 0.097 0.000 1.087 277 L CA 2.012 56.871 54.840 0.033 0.000 0.757 277 L CB -0.332 41.700 42.059 -0.044 0.000 0.896 277 L HN 0.594 nan 8.230 nan 0.000 0.434 278 T N -3.263 111.313 114.554 0.036 0.000 2.833 278 T HA -0.148 4.201 4.350 -0.000 0.000 0.269 278 T C 1.125 175.837 174.700 0.021 0.000 1.054 278 T CA 0.484 62.614 62.100 0.049 0.000 1.135 278 T CB -0.431 68.445 68.868 0.014 0.000 0.869 278 T HN 0.128 nan 8.240 nan 0.000 0.466 279 N N 2.989 121.680 118.700 -0.015 0.000 2.401 279 N HA 0.102 4.842 4.740 -0.000 0.000 0.255 279 N C 0.536 176.016 175.510 -0.049 0.000 1.110 279 N CA -0.327 52.699 53.050 -0.041 0.000 0.949 279 N CB 0.729 39.177 38.487 -0.066 0.000 1.110 279 N HN 0.472 nan 8.380 nan 0.000 0.490 280 N N 3.064 121.732 118.700 -0.053 0.000 2.550 280 N HA -0.061 4.679 4.740 -0.000 0.000 0.186 280 N C 0.896 176.361 175.510 -0.075 0.000 1.110 280 N CA 0.759 53.764 53.050 -0.074 0.000 0.912 280 N CB 0.015 38.445 38.487 -0.096 0.000 0.968 280 N HN 0.384 nan 8.380 nan 0.000 0.448 281 A N -0.460 122.317 122.820 -0.072 0.000 2.218 281 A HA 0.101 4.421 4.320 -0.000 0.000 0.209 281 A C 0.393 177.923 177.584 -0.091 0.000 1.168 281 A CA 0.074 52.069 52.037 -0.069 0.000 0.804 281 A CB 0.016 18.982 19.000 -0.058 0.000 0.834 281 A HN 0.033 nan 8.150 nan 0.000 0.482 282 K N 1.986 122.313 120.400 -0.122 0.000 2.183 282 K HA 0.314 4.634 4.320 -0.000 0.000 0.274 282 K C 0.034 176.536 176.600 -0.163 0.000 1.009 282 K CA -0.119 56.047 56.287 -0.202 0.000 0.888 282 K CB 1.032 33.353 32.500 -0.298 0.000 1.078 282 K HN 0.379 nan 8.250 nan 0.000 0.459 283 T N -0.113 114.346 114.554 -0.160 0.000 2.898 283 T HA 0.418 4.768 4.350 -0.000 0.000 0.301 283 T C 0.733 175.423 174.700 -0.016 0.000 1.049 283 T CA -0.523 61.550 62.100 -0.046 0.000 1.095 283 T CB 0.401 69.285 68.868 0.027 0.000 0.976 283 T HN 0.387 nan 8.240 nan 0.000 0.539 284 I N 2.286 122.901 120.570 0.075 0.000 2.362 284 I HA 0.356 4.526 4.170 -0.000 0.000 0.289 284 I C -0.152 176.054 176.117 0.149 0.000 0.994 284 I CA -0.933 60.439 61.300 0.119 0.000 1.158 284 I CB 1.324 39.413 38.000 0.147 0.000 1.315 284 I HN 0.563 nan 8.210 nan 0.000 0.451 285 I N 7.147 127.828 120.570 0.185 0.000 2.307 285 I HA 0.226 4.396 4.170 -0.000 0.000 0.287 285 I C -0.073 176.104 176.117 0.101 0.000 1.054 285 I CA -0.688 60.701 61.300 0.148 0.000 1.218 285 I CB 1.096 39.188 38.000 0.153 0.000 1.398 285 I HN 0.220 nan 8.210 nan 0.000 0.475 286 V N 5.972 125.941 119.914 0.092 0.000 2.555 286 V HA 0.041 4.160 4.120 -0.000 0.000 0.286 286 V C 0.422 176.567 176.094 0.086 0.000 1.044 286 V CA -0.130 62.213 62.300 0.071 0.000 1.026 286 V CB 0.565 32.428 31.823 0.067 0.000 0.981 286 V HN 0.611 nan 8.190 nan 0.000 0.480 287 H N 6.013 125.059 119.070 -0.040 0.000 2.691 287 H HA 0.397 4.953 4.556 0.000 0.000 0.281 287 H C -0.512 174.796 175.328 -0.033 0.000 1.121 287 H CA -0.659 55.359 56.048 -0.050 0.000 1.254 287 H CB 0.876 30.569 29.762 -0.115 0.000 1.390 287 H HN 0.527 nan 8.280 nan 0.000 0.491 288 L N 4.122 125.242 121.223 -0.172 0.000 2.456 288 L HA -0.036 4.304 4.340 -0.000 0.000 0.272 288 L C 1.541 178.344 176.870 -0.112 0.000 1.189 288 L CA -0.312 54.461 54.840 -0.112 0.000 0.846 288 L CB 0.431 42.434 42.059 -0.093 0.000 1.111 288 L HN 0.660 nan 8.230 nan 0.000 0.475 289 N N 1.444 120.117 118.700 -0.044 0.000 2.336 289 N HA -0.016 4.724 4.740 -0.000 0.000 0.189 289 N C -0.101 175.392 175.510 -0.028 0.000 1.113 289 N CA 0.140 53.180 53.050 -0.017 0.000 0.858 289 N CB 0.355 38.846 38.487 0.007 0.000 0.970 289 N HN 0.573 nan 8.380 nan 0.000 0.471 290 K N 0.909 121.284 120.400 -0.042 0.000 2.615 290 K HA 0.194 4.514 4.320 -0.000 0.000 0.249 290 K C -1.037 175.546 176.600 -0.029 0.000 0.977 290 K CA -0.434 55.834 56.287 -0.032 0.000 0.833 290 K CB 1.246 33.728 32.500 -0.029 0.000 1.208 290 K HN 0.123 nan 8.250 nan 0.000 0.443 291 S N 1.814 117.498 115.700 -0.027 0.000 2.549 291 S HA 0.272 4.742 4.470 -0.000 0.000 0.279 291 S C 0.118 174.720 174.600 0.004 0.000 1.321 291 S CA -0.705 57.483 58.200 -0.020 0.000 1.054 291 S CB 1.106 64.286 63.200 -0.034 0.000 0.899 291 S HN 0.257 nan 8.310 nan 0.000 0.497 292 V N 3.105 123.040 119.914 0.036 0.000 2.472 292 V HA 0.378 4.498 4.120 -0.000 0.000 0.290 292 V C 0.472 176.544 176.094 -0.038 0.000 1.037 292 V CA -0.754 61.577 62.300 0.053 0.000 0.908 292 V CB 1.361 33.321 31.823 0.228 0.000 0.985 292 V HN 1.006 nan 8.190 nan 0.000 0.454 293 E N 3.817 123.985 120.200 -0.053 0.000 2.152 293 E HA 0.370 4.719 4.350 -0.000 0.000 0.285 293 E C -0.829 175.686 176.600 -0.142 0.000 1.043 293 E CA -0.318 56.028 56.400 -0.090 0.000 0.839 293 E CB 1.005 30.667 29.700 -0.064 0.000 1.069 293 E HN 0.655 nan 8.360 nan 0.000 0.399 294 I N 4.787 125.242 120.570 -0.192 0.000 2.336 294 I HA 0.202 4.372 4.170 -0.000 0.000 0.292 294 I C -0.708 175.289 176.117 -0.200 0.000 0.991 294 I CA -0.516 60.640 61.300 -0.240 0.000 1.227 294 I CB 0.785 38.584 38.000 -0.335 0.000 1.366 294 I HN 0.412 nan 8.210 nan 0.000 0.466 295 N N 7.535 126.140 118.700 -0.158 0.000 3.012 295 N HA 0.271 5.011 4.740 -0.000 0.000 0.270 295 N C -1.108 174.325 175.510 -0.128 0.000 1.469 295 N CA -0.430 52.545 53.050 -0.124 0.000 0.928 295 N CB 0.116 38.559 38.487 -0.073 0.000 1.219 295 N HN 0.513 nan 8.380 nan 0.000 0.492 296 c N 0.468 118.955 118.600 -0.189 0.000 2.652 296 c HA 0.699 5.269 4.570 -0.000 0.000 0.412 296 c C 0.872 174.811 174.090 -0.252 0.000 1.294 296 c CA -0.309 55.889 56.329 -0.218 0.000 2.127 296 c CB 0.169 42.513 42.510 -0.277 0.000 2.691 296 c HN 0.665 nan 8.230 nan 0.000 0.615 297 T N 2.130 116.507 114.554 -0.295 0.000 3.003 297 T HA 0.362 4.712 4.350 -0.000 0.000 0.354 297 T C -1.507 173.018 174.700 -0.292 0.000 1.651 297 T CA -0.645 61.299 62.100 -0.261 0.000 1.103 297 T CB 0.850 69.567 68.868 -0.251 0.000 1.450 297 T HN 0.824 nan 8.240 nan 0.000 0.484 298 R N 4.057 124.508 120.500 -0.082 0.000 2.371 298 R HA 0.485 4.825 4.340 -0.000 0.000 0.312 298 R C -2.671 173.612 176.300 -0.028 0.000 0.980 298 R CA -2.005 54.070 56.100 -0.042 0.000 0.867 298 R CB 1.320 31.672 30.300 0.087 0.000 1.163 298 R HN 0.426 nan 8.270 nan 0.000 0.492 299 P HA -0.061 nan 4.420 nan 0.000 0.271 299 P C -0.687 176.637 177.300 0.040 0.000 1.233 299 P CA 0.125 63.248 63.100 0.038 0.000 0.795 299 P CB 0.543 32.310 31.700 0.112 0.000 0.936 300 S N 0.352 116.075 115.700 0.039 0.000 2.543 300 S HA 0.287 4.756 4.470 -0.000 0.000 0.299 300 S C -0.072 174.549 174.600 0.035 0.000 1.125 300 S CA -0.774 57.445 58.200 0.032 0.000 1.098 300 S CB -0.837 62.379 63.200 0.026 0.000 1.063 300 S HN 0.167 nan 8.310 nan 0.000 0.493 301 N N 2.883 121.604 118.700 0.036 0.000 2.399 301 N HA 0.496 5.236 4.740 -0.000 0.000 0.259 301 N C 0.319 175.844 175.510 0.026 0.000 1.160 301 N CA 0.234 53.304 53.050 0.034 0.000 0.946 301 N CB 1.164 39.673 38.487 0.036 0.000 1.156 301 N HN 0.892 nan 8.380 nan 0.000 0.489 324 G N 0.305 109.122 108.800 0.028 0.000 2.601 324 G HA2 0.595 4.555 3.960 -0.000 0.000 0.317 324 G HA3 0.595 4.555 3.960 -0.000 0.000 0.317 324 G C -1.081 173.838 174.900 0.032 0.000 1.246 324 G CA -0.541 44.579 45.100 0.034 0.000 1.012 324 G HN 0.544 nan 8.290 nan 0.000 0.494 325 D N -0.719 119.702 120.400 0.035 0.000 2.302 325 D HA 0.131 4.770 4.640 -0.000 0.000 0.248 325 D C 1.680 177.998 176.300 0.030 0.000 1.094 325 D CA -0.550 53.467 54.000 0.029 0.000 0.897 325 D CB 1.040 41.858 40.800 0.029 0.000 1.200 325 D HN 0.289 nan 8.370 nan 0.000 0.429 326 I N 0.125 120.706 120.570 0.018 0.000 3.735 326 I HA 0.161 4.331 4.170 -0.000 0.000 0.310 326 I C 1.089 177.203 176.117 -0.004 0.000 1.270 326 I CA -0.017 61.289 61.300 0.010 0.000 1.207 326 I CB 0.067 38.069 38.000 0.004 0.000 1.013 326 I HN 0.144 nan 8.210 nan 0.000 0.452 327 R N 1.965 122.464 120.500 -0.001 0.000 2.316 327 R HA 0.158 4.498 4.340 -0.000 0.000 0.201 327 R C 0.241 176.543 176.300 0.004 0.000 0.888 327 R CA -0.251 55.836 56.100 -0.022 0.000 1.041 327 R CB 0.008 30.297 30.300 -0.019 0.000 1.115 327 R HN 0.338 nan 8.270 nan 0.000 0.559 328 K N 1.822 122.248 120.400 0.044 0.000 2.448 328 K HA 0.451 4.771 4.320 -0.000 0.000 0.278 328 K C -0.321 176.352 176.600 0.121 0.000 1.009 328 K CA 0.029 56.371 56.287 0.091 0.000 0.995 328 K CB 0.984 33.546 32.500 0.103 0.000 0.917 328 K HN 0.061 nan 8.250 nan 0.000 0.481 329 A N 1.988 124.911 122.820 0.172 0.000 2.533 329 A HA 0.798 5.118 4.320 -0.000 0.000 0.293 329 A C -1.803 175.927 177.584 0.245 0.000 1.228 329 A CA -0.861 51.266 52.037 0.151 0.000 0.689 329 A CB 0.904 20.059 19.000 0.257 0.000 1.303 329 A HN 1.045 nan 8.150 nan 0.000 0.444 330 Y N -3.074 117.311 120.300 0.142 0.000 2.521 330 Y HA 0.622 5.172 4.550 0.001 0.000 0.328 330 Y C -1.055 174.876 175.900 0.052 0.000 1.151 330 Y CA -1.434 56.721 58.100 0.092 0.000 1.054 330 Y CB 0.399 38.893 38.460 0.057 0.000 1.338 330 Y HN 0.667 nan 8.280 nan 0.000 0.453 331 c N 2.335 121.044 118.600 0.182 0.000 2.382 331 c HA 0.589 5.158 4.570 -0.000 0.000 0.327 331 c C -0.479 173.642 174.090 0.052 0.000 1.250 331 c CA -0.561 55.799 56.329 0.051 0.000 1.707 331 c CB 0.904 43.408 42.510 -0.009 0.000 2.272 331 c HN 0.830 nan 8.230 nan 0.000 0.506 332 E N 2.136 122.343 120.200 0.012 0.000 2.145 332 E HA 0.592 4.941 4.350 -0.000 0.000 0.270 332 E C -1.219 175.323 176.600 -0.097 0.000 0.906 332 E CA -0.333 56.061 56.400 -0.011 0.000 0.761 332 E CB 1.382 31.108 29.700 0.042 0.000 1.116 332 E HN 0.437 nan 8.360 nan 0.000 0.408 333 I N 2.368 122.854 120.570 -0.140 0.000 2.509 333 I HA 0.114 4.284 4.170 -0.000 0.000 0.293 333 I C 0.125 176.181 176.117 -0.102 0.000 1.020 333 I CA -0.817 60.367 61.300 -0.192 0.000 1.088 333 I CB 1.383 39.138 38.000 -0.407 0.000 1.267 333 I HN 0.363 nan 8.210 nan 0.000 0.430 334 N N 4.248 122.917 118.700 -0.051 0.000 2.394 334 N HA 0.002 4.742 4.740 -0.000 0.000 0.288 334 N C 1.308 176.851 175.510 0.055 0.000 1.272 334 N CA 0.599 53.651 53.050 0.002 0.000 1.004 334 N CB 0.877 39.371 38.487 0.011 0.000 1.393 334 N HN 0.906 nan 8.380 nan 0.000 0.488 335 G N 2.627 111.452 108.800 0.042 0.000 2.505 335 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.220 335 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.220 335 G C 1.313 176.268 174.900 0.091 0.000 1.145 335 G CA 1.343 46.495 45.100 0.087 0.000 0.761 335 G HN 0.556 nan 8.290 nan 0.000 0.571 336 T N -0.028 114.556 114.554 0.049 0.000 2.737 336 T HA -0.053 4.297 4.350 -0.000 0.000 0.265 336 T C 2.224 176.940 174.700 0.026 0.000 1.038 336 T CA 1.508 63.624 62.100 0.027 0.000 1.144 336 T CB -0.108 68.767 68.868 0.013 0.000 0.866 336 T HN 0.376 nan 8.240 nan 0.000 0.434 337 K N -0.373 120.054 120.400 0.045 0.000 2.296 337 K HA -0.024 4.296 4.320 -0.000 0.000 0.200 337 K C 2.077 178.720 176.600 0.072 0.000 1.048 337 K CA 0.401 56.712 56.287 0.039 0.000 0.966 337 K CB -0.006 32.517 32.500 0.037 0.000 0.754 337 K HN 0.550 nan 8.250 nan 0.000 0.466 338 W N 1.280 122.524 121.300 -0.093 0.000 2.501 338 W HA -0.087 4.572 4.660 -0.002 0.000 0.309 338 W C 1.005 177.449 176.519 -0.126 0.000 1.165 338 W CA 1.205 58.474 57.345 -0.127 0.000 1.381 338 W CB -0.468 28.897 29.460 -0.158 0.000 1.142 338 W HN 0.061 nan 8.180 nan 0.000 0.509 339 N N 0.625 119.177 118.700 -0.247 0.000 2.205 339 N HA -0.221 4.519 4.740 -0.000 0.000 0.186 339 N C 1.722 177.048 175.510 -0.306 0.000 1.015 339 N CA 1.543 54.381 53.050 -0.354 0.000 0.862 339 N CB -0.148 38.275 38.487 -0.106 0.000 0.986 339 N HN -0.060 nan 8.380 nan 0.000 0.429 340 K N 0.639 120.919 120.400 -0.199 0.000 2.097 340 K HA -0.047 4.273 4.320 -0.000 0.000 0.206 340 K C 1.992 178.469 176.600 -0.206 0.000 1.049 340 K CA 0.717 56.911 56.287 -0.154 0.000 0.933 340 K CB -0.556 31.889 32.500 -0.091 0.000 0.717 340 K HN 0.127 nan 8.250 nan 0.000 0.442 341 V N 1.415 121.155 119.914 -0.289 0.000 2.453 341 V HA -0.178 3.942 4.120 -0.000 0.000 0.247 341 V C 2.295 178.129 176.094 -0.434 0.000 1.048 341 V CA 0.984 63.092 62.300 -0.319 0.000 1.049 341 V CB -0.380 31.253 31.823 -0.316 0.000 0.672 341 V HN 0.123 nan 8.190 nan 0.000 0.457 342 L N 0.298 121.107 121.223 -0.689 0.000 2.201 342 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 342 L C 2.309 179.011 176.870 -0.280 0.000 1.105 342 L CA 1.933 56.385 54.840 -0.648 0.000 0.775 342 L CB -0.717 40.789 42.059 -0.922 0.000 0.913 342 L HN 0.242 nan 8.230 nan 0.000 0.440 343 K N -1.033 119.235 120.400 -0.220 0.000 2.062 343 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 343 K C 1.963 178.520 176.600 -0.072 0.000 1.051 343 K CA 1.246 57.474 56.287 -0.099 0.000 0.941 343 K CB -0.032 32.416 32.500 -0.086 0.000 0.719 343 K HN 0.464 nan 8.250 nan 0.000 0.440 344 Q N 0.093 119.834 119.800 -0.099 0.000 2.364 344 Q HA -0.097 4.243 4.340 -0.000 0.000 0.209 344 Q C 1.877 177.845 176.000 -0.052 0.000 0.977 344 Q CA 0.843 56.605 55.803 -0.068 0.000 0.885 344 Q CB 0.242 28.935 28.738 -0.076 0.000 0.941 344 Q HN 0.149 nan 8.270 nan 0.000 0.464 345 V N 0.496 120.369 119.914 -0.070 0.000 2.379 345 V HA -0.203 3.916 4.120 -0.000 0.000 0.243 345 V C 2.588 178.690 176.094 0.012 0.000 1.035 345 V CA 2.075 64.358 62.300 -0.030 0.000 1.035 345 V CB -0.863 30.936 31.823 -0.040 0.000 0.673 345 V HN 0.552 nan 8.190 nan 0.000 0.457 346 T N -1.494 113.088 114.554 0.047 0.000 2.803 346 T HA -0.257 4.093 4.350 -0.000 0.000 0.269 346 T C 1.671 176.377 174.700 0.010 0.000 1.052 346 T CA 1.880 64.000 62.100 0.033 0.000 1.136 346 T CB -0.297 68.618 68.868 0.079 0.000 0.864 346 T HN 0.381 nan 8.240 nan 0.000 0.467 347 E N 0.760 120.967 120.200 0.011 0.000 2.208 347 E HA 0.021 4.371 4.350 -0.000 0.000 0.193 347 E C 2.173 178.794 176.600 0.034 0.000 0.988 347 E CA 0.693 57.103 56.400 0.016 0.000 0.828 347 E CB -0.029 29.672 29.700 0.003 0.000 0.763 347 E HN 0.315 nan 8.360 nan 0.000 0.478 348 K N -0.219 120.202 120.400 0.035 0.000 2.243 348 K HA 0.036 4.356 4.320 -0.000 0.000 0.201 348 K C 1.720 178.403 176.600 0.137 0.000 1.051 348 K CA 0.190 56.522 56.287 0.075 0.000 0.970 348 K CB -0.048 32.480 32.500 0.047 0.000 0.755 348 K HN 0.191 nan 8.250 nan 0.000 0.465 349 L N 1.460 122.721 121.223 0.064 0.000 2.093 349 L HA -0.081 4.258 4.340 -0.000 0.000 0.208 349 L C 1.027 178.085 176.870 0.314 0.000 1.085 349 L CA 1.365 56.266 54.840 0.102 0.000 0.755 349 L CB -0.766 41.168 42.059 -0.208 0.000 0.904 349 L HN 0.144 nan 8.230 nan 0.000 0.435 350 K N -0.340 120.173 120.400 0.188 0.000 2.181 350 K HA -0.092 4.228 4.320 -0.000 0.000 0.239 350 K C 1.138 177.808 176.600 0.116 0.000 1.073 350 K CA 0.448 56.839 56.287 0.172 0.000 0.839 350 K CB 0.333 32.886 32.500 0.089 0.000 1.116 350 K HN 0.089 nan 8.250 nan 0.000 0.518 351 E N -0.562 119.651 120.200 0.022 0.000 4.924 351 E HA -0.385 3.965 4.350 -0.000 0.000 0.229 351 E C 1.112 177.557 176.600 -0.259 0.000 0.912 351 E CA 1.796 58.128 56.400 -0.114 0.000 1.857 351 E CB -0.956 28.652 29.700 -0.152 0.000 1.787 351 E HN 0.773 nan 8.360 nan 0.000 0.427 352 H N -1.835 117.141 119.070 -0.157 0.000 2.486 352 H HA 0.250 4.805 4.556 -0.001 0.000 0.287 352 H C 0.461 175.435 175.328 -0.590 0.000 1.010 352 H CA 1.356 57.153 56.048 -0.419 0.000 1.324 352 H CB 0.277 29.678 29.762 -0.602 0.000 1.446 352 H HN 0.097 nan 8.280 nan 0.000 0.537 353 F N 1.183 121.217 119.950 0.140 0.000 2.893 353 F HA 0.247 4.774 4.527 -0.001 0.000 0.340 353 F C 0.117 175.948 175.800 0.051 0.000 1.300 353 F CA -0.879 57.178 58.000 0.096 0.000 1.227 353 F CB -0.404 38.676 39.000 0.133 0.000 1.044 353 F HN -0.049 nan 8.300 nan 0.000 0.512 354 N N 0.103 118.870 118.700 0.112 0.000 2.247 354 N HA -0.275 4.465 4.740 -0.000 0.000 0.143 354 N C -0.231 175.326 175.510 0.078 0.000 0.842 354 N CA 0.896 53.987 53.050 0.069 0.000 0.870 354 N CB -0.563 37.964 38.487 0.066 0.000 0.818 354 N HN 0.230 nan 8.380 nan 0.000 0.695 358 T N 2.030 116.596 114.554 0.021 0.000 2.737 358 T HA 0.273 4.622 4.350 -0.000 0.000 0.296 358 T C 0.016 174.713 174.700 -0.004 0.000 0.922 358 T CA -0.275 61.831 62.100 0.010 0.000 1.079 358 T CB -0.151 68.719 68.868 0.004 0.000 0.892 358 T HN 0.179 nan 8.240 nan 0.000 0.514 359 I N 5.707 126.269 120.570 -0.013 0.000 2.352 359 I HA 0.383 4.553 4.170 -0.000 0.000 0.290 359 I C 0.342 176.390 176.117 -0.115 0.000 1.036 359 I CA -0.413 60.844 61.300 -0.071 0.000 1.336 359 I CB 0.242 38.165 38.000 -0.128 0.000 1.407 359 I HN 0.544 nan 8.210 nan 0.000 0.497 360 I N 2.370 122.843 120.570 -0.162 0.000 2.865 360 I HA 0.617 4.787 4.170 -0.000 0.000 0.302 360 I C -1.329 174.645 176.117 -0.239 0.000 1.140 360 I CA -0.828 60.405 61.300 -0.110 0.000 1.021 360 I CB 2.245 40.240 38.000 -0.007 0.000 1.233 360 I HN 0.122 nan 8.210 nan 0.000 0.427 361 F N 2.105 122.112 119.950 0.095 0.000 2.470 361 F HA 0.638 5.166 4.527 0.001 0.000 0.329 361 F C 0.193 176.018 175.800 0.041 0.000 1.072 361 F CA -0.388 57.656 58.000 0.073 0.000 0.989 361 F CB 1.675 40.747 39.000 0.119 0.000 1.193 361 F HN 0.409 nan 8.300 nan 0.000 0.481 362 Q N 2.236 122.138 119.800 0.169 0.000 2.416 362 Q HA 0.376 4.716 4.340 -0.000 0.000 0.281 362 Q C -2.745 173.282 176.000 0.045 0.000 1.067 362 Q CA -2.085 53.772 55.803 0.090 0.000 0.809 362 Q CB 2.501 31.259 28.738 0.033 0.000 1.418 362 Q HN 0.228 nan 8.270 nan 0.000 0.411 363 P HA 0.142 nan 4.420 nan 0.000 0.269 363 P C -2.477 174.832 177.300 0.014 0.000 1.215 363 P CA -1.084 62.040 63.100 0.039 0.000 0.780 363 P CB -0.602 31.133 31.700 0.059 0.000 0.898 364 P HA 0.024 nan 4.420 nan 0.000 0.265 364 P C 0.893 178.197 177.300 0.007 0.000 1.187 364 P CA 0.546 63.650 63.100 0.008 0.000 0.766 364 P CB 0.042 31.758 31.700 0.027 0.000 0.820 365 S N 0.716 116.413 115.700 -0.005 0.000 2.428 365 S HA 0.154 4.624 4.470 -0.000 0.000 0.230 365 S C 0.986 175.585 174.600 -0.002 0.000 1.014 365 S CA 1.271 59.466 58.200 -0.008 0.000 0.957 365 S CB -0.363 62.824 63.200 -0.021 0.000 0.784 365 S HN 0.816 nan 8.310 nan 0.000 0.499 366 G N -1.611 107.190 108.800 0.003 0.000 2.321 366 G HA2 0.528 4.487 3.960 -0.000 0.000 0.296 366 G HA3 0.528 4.487 3.960 -0.000 0.000 0.296 366 G C -0.576 174.329 174.900 0.009 0.000 1.287 366 G CA 0.039 45.142 45.100 0.005 0.000 0.846 366 G HN 0.858 nan 8.290 nan 0.000 0.508 367 G N -0.993 107.811 108.800 0.007 0.000 2.423 367 G HA2 0.413 4.373 3.960 -0.000 0.000 0.684 367 G HA3 0.413 4.373 3.960 -0.000 0.000 0.684 367 G C -0.972 173.934 174.900 0.010 0.000 1.309 367 G CA 0.027 45.133 45.100 0.009 0.000 0.950 367 G HN 0.904 nan 8.290 nan 0.000 0.587 368 D N -0.801 119.604 120.400 0.008 0.000 2.364 368 D HA 0.184 4.824 4.640 -0.000 0.000 0.236 368 D C 1.713 178.022 176.300 0.015 0.000 1.221 368 D CA -0.320 53.680 54.000 0.000 0.000 0.891 368 D CB 0.733 41.532 40.800 -0.002 0.000 1.190 368 D HN 0.372 nan 8.370 nan 0.000 0.449 369 L N 1.149 122.366 121.223 -0.010 0.000 2.362 369 L HA -0.128 4.212 4.340 -0.000 0.000 0.219 369 L C 1.565 178.537 176.870 0.170 0.000 1.134 369 L CA 1.562 56.408 54.840 0.010 0.000 0.807 369 L CB -0.273 41.685 42.059 -0.168 0.000 0.927 369 L HN 0.297 nan 8.230 nan 0.000 0.447 370 E N -1.152 119.125 120.200 0.128 0.000 2.427 370 E HA -0.022 4.327 4.350 -0.000 0.000 0.196 370 E C 1.905 178.576 176.600 0.119 0.000 1.028 370 E CA 0.774 57.234 56.400 0.099 0.000 0.864 370 E CB 0.091 29.733 29.700 -0.097 0.000 0.813 370 E HN 0.526 nan 8.360 nan 0.000 0.514 371 I N -0.703 119.929 120.570 0.104 0.000 3.718 371 I HA -0.072 4.098 4.170 -0.000 0.000 0.297 371 I C 1.813 177.994 176.117 0.107 0.000 1.220 371 I CA 0.928 62.283 61.300 0.093 0.000 1.381 371 I CB 0.099 38.133 38.000 0.056 0.000 1.238 371 I HN 0.080 nan 8.210 nan 0.000 0.448 372 T N -0.886 113.730 114.554 0.102 0.000 3.118 372 T HA 0.194 4.543 4.350 -0.000 0.000 0.260 372 T C 0.626 175.414 174.700 0.147 0.000 1.139 372 T CA 0.444 62.603 62.100 0.100 0.000 1.085 372 T CB -0.050 68.861 68.868 0.070 0.000 0.934 372 T HN 0.057 nan 8.240 nan 0.000 0.518 373 M N 0.293 120.016 119.600 0.205 0.000 2.667 373 M HA 0.339 4.819 4.480 -0.000 0.000 0.286 373 M C -1.081 175.411 176.300 0.321 0.000 1.270 373 M CA -1.020 54.443 55.300 0.272 0.000 0.826 373 M CB 1.833 34.629 32.600 0.327 0.000 1.743 373 M HN -0.010 nan 8.290 nan 0.000 0.460 374 H N 1.098 120.311 119.070 0.239 0.000 3.089 374 H HA 0.212 4.768 4.556 -0.001 0.000 0.262 374 H C -1.295 174.209 175.328 0.294 0.000 1.160 374 H CA 0.450 56.644 56.048 0.244 0.000 1.482 374 H CB -0.286 29.603 29.762 0.211 0.000 1.511 374 H HN 0.445 nan 8.280 nan 0.000 0.483 375 H N 6.131 125.114 119.070 -0.145 0.000 2.488 375 H HA 0.419 4.975 4.556 -0.000 0.000 0.322 375 H C -1.219 173.972 175.328 -0.228 0.000 1.078 375 H CA -0.591 55.252 56.048 -0.342 0.000 1.260 375 H CB -0.058 29.536 29.762 -0.280 0.000 1.425 375 H HN 0.507 nan 8.280 nan 0.000 0.471 376 F N 2.019 121.446 119.950 -0.872 0.000 2.741 376 F HA 0.384 4.911 4.527 -0.001 0.000 0.313 376 F C -1.648 173.897 175.800 -0.425 0.000 1.153 376 F CA -1.301 56.351 58.000 -0.580 0.000 0.931 376 F CB 1.221 39.961 39.000 -0.434 0.000 1.335 376 F HN 0.449 nan 8.300 nan 0.000 0.460 377 N N 1.111 119.756 118.700 -0.093 0.000 2.443 377 N HA 0.385 5.125 4.740 -0.000 0.000 0.269 377 N C -2.010 173.514 175.510 0.023 0.000 0.985 377 N CA -0.119 52.745 53.050 -0.309 0.000 0.921 377 N CB 1.777 39.892 38.487 -0.620 0.000 1.195 377 N HN 0.940 nan 8.380 nan 0.000 0.492 378 c N 4.544 123.185 118.600 0.069 0.000 2.316 378 c HA 0.522 5.091 4.570 -0.000 0.000 0.324 378 c C 0.360 174.537 174.090 0.145 0.000 1.226 378 c CA -0.308 56.137 56.329 0.192 0.000 1.450 378 c CB -0.918 41.695 42.510 0.171 0.000 2.123 378 c HN 0.995 nan 8.230 nan 0.000 0.454 379 R N 3.670 124.253 120.500 0.138 0.000 3.531 379 R HA -0.129 4.210 4.340 -0.000 0.000 0.280 379 R C 1.123 177.406 176.300 -0.029 0.000 1.130 379 R CA 1.602 57.759 56.100 0.095 0.000 0.757 379 R CB -1.761 28.590 30.300 0.083 0.000 1.218 379 R HN 2.179 nan 8.270 nan 0.000 0.454 380 G N -1.921 106.755 108.800 -0.207 0.000 2.234 380 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.260 380 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.260 380 G C -0.061 174.465 174.900 -0.624 0.000 0.987 380 G CA 0.462 45.283 45.100 -0.465 0.000 0.625 380 G HN 0.360 nan 8.290 nan 0.000 0.532 381 E N -0.243 119.679 120.200 -0.463 0.000 2.283 381 E HA 0.621 4.971 4.350 -0.000 0.000 0.271 381 E C -0.607 175.581 176.600 -0.686 0.000 1.031 381 E CA -0.686 55.425 56.400 -0.480 0.000 0.868 381 E CB 0.682 30.156 29.700 -0.376 0.000 1.094 381 E HN 0.175 nan 8.360 nan 0.000 0.401 382 F N 1.493 121.179 119.950 -0.441 0.000 2.361 382 F HA 0.322 4.849 4.527 -0.000 0.000 0.364 382 F C -0.003 175.482 175.800 -0.526 0.000 1.117 382 F CA -0.572 57.183 58.000 -0.408 0.000 1.071 382 F CB 0.451 39.353 39.000 -0.163 0.000 1.188 382 F HN 0.262 nan 8.300 nan 0.000 0.464 383 F N 2.403 121.962 119.950 -0.651 0.000 2.379 383 F HA 0.439 4.965 4.527 -0.001 0.000 0.332 383 F C -0.603 174.812 175.800 -0.641 0.000 1.096 383 F CA -0.736 56.867 58.000 -0.662 0.000 1.105 383 F CB 0.989 39.281 39.000 -1.180 0.000 1.189 383 F HN 0.277 nan 8.300 nan 0.000 0.515 384 Y N 1.801 122.130 120.300 0.048 0.000 2.594 384 Y HA 0.331 4.880 4.550 -0.001 0.000 0.338 384 Y C -0.387 175.622 175.900 0.183 0.000 1.019 384 Y CA -0.764 57.412 58.100 0.127 0.000 1.306 384 Y CB 1.366 39.892 38.460 0.110 0.000 1.094 384 Y HN 0.536 nan 8.280 nan 0.000 0.534 385 c N 3.782 122.594 118.600 0.353 0.000 2.350 385 c HA 0.391 4.961 4.570 -0.000 0.000 0.348 385 c C 0.189 174.458 174.090 0.298 0.000 1.260 385 c CA -0.571 55.967 56.329 0.349 0.000 1.966 385 c CB -0.030 42.743 42.510 0.439 0.000 2.380 385 c HN 0.806 nan 8.230 nan 0.000 0.535 386 N N 2.095 120.928 118.700 0.221 0.000 2.420 386 N HA 0.141 4.881 4.740 -0.000 0.000 0.249 386 N C 0.744 176.342 175.510 0.147 0.000 1.033 386 N CA 0.109 53.266 53.050 0.179 0.000 0.944 386 N CB 1.221 39.793 38.487 0.142 0.000 1.113 386 N HN 0.827 nan 8.380 nan 0.000 0.502 387 T N -0.234 114.423 114.554 0.172 0.000 3.206 387 T HA 0.058 4.408 4.350 -0.000 0.000 0.253 387 T C 1.329 176.157 174.700 0.212 0.000 1.042 387 T CA -0.103 62.090 62.100 0.156 0.000 0.931 387 T CB -0.257 68.758 68.868 0.245 0.000 1.029 387 T HN 0.283 nan 8.240 nan 0.000 0.564 388 T N 3.247 117.901 114.554 0.167 0.000 2.684 388 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 388 T C 1.896 176.688 174.700 0.152 0.000 1.036 388 T CA 2.013 64.212 62.100 0.164 0.000 1.148 388 T CB -0.270 68.668 68.868 0.116 0.000 0.863 388 T HN 0.812 nan 8.240 nan 0.000 0.436 389 Q N 0.378 120.233 119.800 0.092 0.000 2.403 389 Q HA 0.229 4.569 4.340 -0.000 0.000 0.203 389 Q C 1.964 177.978 176.000 0.022 0.000 0.932 389 Q CA 0.189 56.029 55.803 0.062 0.000 0.945 389 Q CB -0.233 28.526 28.738 0.035 0.000 1.045 389 Q HN 0.337 nan 8.270 nan 0.000 0.511 390 L N -0.011 121.199 121.223 -0.021 0.000 2.127 390 L HA 0.175 4.515 4.340 -0.000 0.000 0.203 390 L C 0.213 176.998 176.870 -0.142 0.000 1.080 390 L CA 1.182 55.895 54.840 -0.212 0.000 0.768 390 L CB 0.125 41.895 42.059 -0.481 0.000 0.924 390 L HN 0.125 nan 8.230 nan 0.000 0.444 391 F N 1.157 121.154 119.950 0.077 0.000 2.467 391 F HA 0.296 4.824 4.527 0.002 0.000 0.349 391 F C 0.417 176.258 175.800 0.067 0.000 1.182 391 F CA -0.613 57.391 58.000 0.007 0.000 1.279 391 F CB -0.621 38.340 39.000 -0.064 0.000 1.626 391 F HN 0.027 nan 8.300 nan 0.000 0.596 392 N N 1.934 120.737 118.700 0.172 0.000 2.426 392 N HA 0.097 4.836 4.740 -0.000 0.000 0.257 392 N C 0.835 176.432 175.510 0.145 0.000 1.002 392 N CA 0.029 53.167 53.050 0.147 0.000 0.942 392 N CB 0.570 39.118 38.487 0.101 0.000 1.112 392 N HN 0.288 nan 8.380 nan 0.000 0.499 393 N N 1.959 120.757 118.700 0.163 0.000 2.120 393 N HA -0.110 4.630 4.740 -0.000 0.000 0.188 393 N C 1.085 176.654 175.510 0.099 0.000 1.024 393 N CA 1.346 54.489 53.050 0.154 0.000 0.852 393 N CB -0.234 38.337 38.487 0.140 0.000 1.003 393 N HN 0.548 nan 8.380 nan 0.000 0.424 394 T N 0.649 115.249 114.554 0.078 0.000 2.720 394 T HA -0.094 4.255 4.350 -0.000 0.000 0.268 394 T C 1.233 175.960 174.700 0.044 0.000 1.037 394 T CA 0.777 62.910 62.100 0.054 0.000 1.144 394 T CB -0.318 68.578 68.868 0.046 0.000 0.864 394 T HN 0.283 nan 8.240 nan 0.000 0.444 395 c N 1.814 120.441 118.600 0.046 0.000 3.247 395 c HA 0.462 5.032 4.570 -0.000 0.000 0.573 395 c C 1.147 175.244 174.090 0.012 0.000 1.106 395 c CA -0.498 55.848 56.329 0.027 0.000 1.209 395 c CB -2.184 40.345 42.510 0.031 0.000 1.460 395 c HN 0.470 nan 8.230 nan 0.000 0.634 396 I N -0.231 120.350 120.570 0.018 0.000 5.001 396 I HA 0.274 4.444 4.170 -0.000 0.000 0.386 396 I C 1.027 177.152 176.117 0.014 0.000 1.130 396 I CA 0.529 61.835 61.300 0.010 0.000 1.476 396 I CB -0.176 37.853 38.000 0.049 0.000 2.107 396 I HN 0.449 nan 8.210 nan 0.000 0.683 405 E N 0.056 120.258 120.200 0.004 0.000 2.320 405 E HA 0.139 4.489 4.350 -0.000 0.000 0.234 405 E C 0.450 177.052 176.600 0.003 0.000 1.290 405 E CA 0.113 56.515 56.400 0.003 0.000 1.545 405 E CB 0.229 29.927 29.700 -0.003 0.000 1.379 405 E HN 0.343 nan 8.360 nan 0.000 0.437 406 T N 0.433 114.990 114.554 0.004 0.000 2.939 406 T HA 0.049 4.399 4.350 -0.000 0.000 0.254 406 T C 0.631 175.334 174.700 0.004 0.000 1.041 406 T CA 0.612 62.714 62.100 0.004 0.000 1.142 406 T CB 0.154 69.024 68.868 0.004 0.000 0.874 406 T HN 0.062 nan 8.240 nan 0.000 0.452 407 M N 2.348 121.952 119.600 0.006 0.000 2.208 407 M HA 0.415 4.894 4.480 -0.000 0.000 0.352 407 M C -0.118 176.187 176.300 0.008 0.000 1.137 407 M CA -0.445 54.859 55.300 0.007 0.000 1.091 407 M CB 0.208 32.813 32.600 0.007 0.000 1.309 407 M HN 0.098 nan 8.290 nan 0.000 0.408 408 K N 1.190 121.594 120.400 0.006 0.000 1.800 408 K HA -0.238 4.082 4.320 -0.000 0.000 0.567 408 K C 0.850 177.455 176.600 0.010 0.000 1.766 408 K CA 1.484 57.776 56.287 0.007 0.000 0.996 408 K CB -0.819 31.685 32.500 0.006 0.000 1.627 408 K HN 0.955 nan 8.250 nan 0.000 0.691 409 G N -1.217 107.590 108.800 0.011 0.000 4.933 409 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.285 409 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.285 409 G C 0.821 175.733 174.900 0.018 0.000 1.596 409 G CA 0.369 45.478 45.100 0.016 0.000 1.081 409 G HN 0.965 nan 8.290 nan 0.000 0.710 410 c N 2.088 120.700 118.600 0.019 0.000 2.460 410 c HA 0.349 4.919 4.570 -0.000 0.000 0.322 410 c C 2.002 176.103 174.090 0.018 0.000 1.333 410 c CA 0.836 57.179 56.329 0.023 0.000 1.631 410 c CB -1.827 40.692 42.510 0.015 0.000 1.672 410 c HN 0.514 nan 8.230 nan 0.000 0.596 411 N N 0.453 119.161 118.700 0.014 0.000 2.460 411 N HA 0.131 4.871 4.740 -0.000 0.000 0.193 411 N C 1.170 176.685 175.510 0.008 0.000 1.080 411 N CA 0.515 53.571 53.050 0.010 0.000 0.869 411 N CB -0.172 38.318 38.487 0.005 0.000 1.201 411 N HN 0.498 nan 8.380 nan 0.000 0.457 412 G N -0.276 108.528 108.800 0.007 0.000 2.621 412 G HA2 0.278 4.237 3.960 -0.000 0.000 0.271 412 G HA3 0.278 4.237 3.960 -0.000 0.000 0.271 412 G C -0.448 174.452 174.900 -0.000 0.000 1.236 412 G CA -0.176 44.925 45.100 0.001 0.000 0.958 412 G HN -0.005 nan 8.290 nan 0.000 0.512 413 T N 1.232 115.781 114.554 -0.009 0.000 2.729 413 T HA 0.321 4.671 4.350 -0.000 0.000 0.296 413 T C 0.679 175.364 174.700 -0.025 0.000 0.928 413 T CA -0.012 62.078 62.100 -0.016 0.000 1.045 413 T CB 0.231 69.089 68.868 -0.017 0.000 0.902 413 T HN 0.458 nan 8.240 nan 0.000 0.500 414 I N 1.939 122.488 120.570 -0.036 0.000 2.371 414 I HA 0.523 4.693 4.170 -0.000 0.000 0.290 414 I C 0.318 176.400 176.117 -0.058 0.000 1.028 414 I CA -0.681 60.590 61.300 -0.049 0.000 1.345 414 I CB 0.708 38.668 38.000 -0.067 0.000 1.407 414 I HN 0.491 nan 8.210 nan 0.000 0.501 415 T N 5.285 119.816 114.554 -0.037 0.000 2.786 415 T HA 0.604 4.954 4.350 -0.000 0.000 0.283 415 T C -0.425 174.285 174.700 0.016 0.000 0.992 415 T CA -0.769 61.328 62.100 -0.006 0.000 0.954 415 T CB 1.298 70.144 68.868 -0.036 0.000 0.934 415 T HN 0.564 nan 8.240 nan 0.000 0.440 416 L N 4.439 125.687 121.223 0.041 0.000 2.276 416 L HA 0.417 4.757 4.340 -0.000 0.000 0.286 416 L C -2.359 174.594 176.870 0.138 0.000 1.061 416 L CA -2.542 52.336 54.840 0.063 0.000 0.807 416 L CB 0.973 43.052 42.059 0.033 0.000 1.177 416 L HN 0.376 nan 8.230 nan 0.000 0.429 417 P HA 0.068 nan 4.420 nan 0.000 0.264 417 P C -0.661 176.753 177.300 0.190 0.000 1.236 417 P CA -0.086 63.108 63.100 0.157 0.000 0.811 417 P CB 0.302 32.070 31.700 0.113 0.000 0.840 418 c N 4.555 123.293 118.600 0.232 0.000 2.407 418 c HA 0.736 5.306 4.570 -0.000 0.000 0.366 418 c C 0.189 174.412 174.090 0.222 0.000 1.213 418 c CA -0.235 56.251 56.329 0.262 0.000 2.011 418 c CB 1.215 43.928 42.510 0.338 0.000 2.306 418 c HN 0.570 nan 8.230 nan 0.000 0.527 419 K N 0.812 121.339 120.400 0.213 0.000 2.561 419 K HA 0.556 4.875 4.320 -0.000 0.000 0.254 419 K C -1.704 174.920 176.600 0.039 0.000 0.942 419 K CA -0.438 55.917 56.287 0.114 0.000 0.818 419 K CB 0.764 33.320 32.500 0.093 0.000 1.306 419 K HN 0.584 nan 8.250 nan 0.000 0.435 420 I N 3.688 124.182 120.570 -0.127 0.000 2.294 420 I HA 0.133 4.303 4.170 -0.000 0.000 0.295 420 I C 0.064 176.141 176.117 -0.066 0.000 1.098 420 I CA -0.436 60.696 61.300 -0.280 0.000 1.277 420 I CB 0.413 38.125 38.000 -0.480 0.000 1.434 420 I HN 0.454 nan 8.210 nan 0.000 0.498 421 K N 5.149 125.601 120.400 0.088 0.000 2.090 421 K HA 0.289 4.608 4.320 -0.000 0.000 0.250 421 K C 0.367 177.027 176.600 0.101 0.000 1.004 421 K CA -0.403 55.928 56.287 0.074 0.000 0.919 421 K CB 1.360 33.861 32.500 0.002 0.000 1.045 421 K HN 0.541 nan 8.250 nan 0.000 0.471 422 Q N 0.311 120.151 119.800 0.067 0.000 2.322 422 Q HA 0.221 4.561 4.340 -0.000 0.000 0.250 422 Q C -0.001 176.065 176.000 0.111 0.000 0.853 422 Q CA 0.182 56.058 55.803 0.122 0.000 0.951 422 Q CB 0.760 29.551 28.738 0.089 0.000 1.114 422 Q HN 0.468 nan 8.270 nan 0.000 0.523 423 I N 3.667 124.252 120.570 0.025 0.000 2.282 423 I HA 0.271 4.441 4.170 -0.000 0.000 0.290 423 I C -0.123 175.968 176.117 -0.043 0.000 1.090 423 I CA -0.500 60.791 61.300 -0.014 0.000 1.231 423 I CB 0.312 38.285 38.000 -0.045 0.000 1.434 423 I HN 0.153 nan 8.210 nan 0.000 0.487 424 I N 3.404 123.959 120.570 -0.026 0.000 3.023 424 I HA 0.570 4.739 4.170 -0.000 0.000 0.312 424 I C -0.598 175.491 176.117 -0.047 0.000 1.056 424 I CA -0.858 60.412 61.300 -0.050 0.000 1.033 424 I CB 1.940 39.839 38.000 -0.167 0.000 1.233 424 I HN 0.256 nan 8.210 nan 0.000 0.462 425 N N 4.971 123.645 118.700 -0.044 0.000 2.439 425 N HA 0.382 5.122 4.740 -0.000 0.000 0.249 425 N C -0.770 174.748 175.510 0.014 0.000 1.003 425 N CA -0.314 52.722 53.050 -0.023 0.000 0.942 425 N CB 1.489 39.963 38.487 -0.022 0.000 1.115 425 N HN 0.646 nan 8.380 nan 0.000 0.505 426 M N 2.256 121.860 119.600 0.007 0.000 2.327 426 M HA -0.017 4.463 4.480 -0.000 0.000 0.353 426 M C 1.530 177.826 176.300 -0.007 0.000 1.539 426 M CA 0.125 55.421 55.300 -0.007 0.000 1.039 426 M CB 0.597 33.163 32.600 -0.057 0.000 1.967 426 M HN 0.657 nan 8.290 nan 0.000 0.459 427 W N 2.544 123.843 121.300 -0.003 0.000 2.678 427 W HA -0.051 4.609 4.660 -0.000 0.000 0.256 427 W C 0.710 177.209 176.519 -0.034 0.000 1.280 427 W CA 0.258 57.579 57.345 -0.041 0.000 1.345 427 W CB -0.605 28.801 29.460 -0.090 0.000 1.118 427 W HN 0.632 nan 8.180 nan 0.000 0.629 428 Q N 1.735 121.010 119.800 -0.876 0.000 2.084 428 Q HA 0.114 4.453 4.340 -0.000 0.000 0.202 428 Q C 1.594 177.440 176.000 -0.256 0.000 0.978 428 Q CA 2.419 57.740 55.803 -0.804 0.000 0.844 428 Q CB -0.498 27.806 28.738 -0.723 0.000 0.898 428 Q HN 0.414 nan 8.270 nan 0.000 0.426 429 G N -1.774 106.932 108.800 -0.158 0.000 2.726 429 G HA2 0.344 4.304 3.960 -0.000 0.000 0.198 429 G HA3 0.344 4.304 3.960 -0.000 0.000 0.198 429 G C -1.162 173.718 174.900 -0.032 0.000 1.195 429 G CA -0.511 44.553 45.100 -0.060 0.000 0.951 429 G HN -0.074 nan 8.290 nan 0.000 0.532 430 T N 0.339 114.879 114.554 -0.024 0.000 2.837 430 T HA 0.671 5.021 4.350 -0.000 0.000 0.285 430 T C 0.275 174.960 174.700 -0.025 0.000 0.984 430 T CA 0.888 62.979 62.100 -0.016 0.000 1.049 430 T CB 0.872 69.735 68.868 -0.009 0.000 0.947 430 T HN 2.066 nan 8.240 nan 0.000 0.472 431 G N 2.262 111.048 108.800 -0.023 0.000 2.428 431 G HA2 0.060 4.020 3.960 -0.000 0.000 0.681 431 G HA3 0.060 4.020 3.960 -0.000 0.000 0.681 431 G C -1.498 173.382 174.900 -0.033 0.000 1.340 431 G CA -1.069 44.014 45.100 -0.029 0.000 0.915 431 G HN 0.665 nan 8.290 nan 0.000 0.645 432 Q N -0.754 119.023 119.800 -0.039 0.000 2.204 432 Q HA 0.793 5.132 4.340 -0.000 0.000 0.254 432 Q C 0.039 176.002 176.000 -0.061 0.000 0.981 432 Q CA -0.410 55.367 55.803 -0.044 0.000 0.897 432 Q CB 2.212 30.922 28.738 -0.046 0.000 1.273 432 Q HN 1.603 nan 8.270 nan 0.000 0.464 433 A N 1.478 124.258 122.820 -0.067 0.000 2.455 433 A HA 0.615 4.934 4.320 -0.000 0.000 0.300 433 A C -1.426 176.062 177.584 -0.160 0.000 1.040 433 A CA -0.616 51.335 52.037 -0.143 0.000 0.697 433 A CB 1.495 20.399 19.000 -0.159 0.000 1.265 433 A HN 0.732 nan 8.150 nan 0.000 0.407 434 M N 2.368 121.824 119.600 -0.240 0.000 2.268 434 M HA 0.671 5.151 4.480 -0.000 0.000 0.344 434 M C -1.790 174.345 176.300 -0.276 0.000 1.106 434 M CA -0.366 54.846 55.300 -0.148 0.000 1.010 434 M CB 0.984 33.531 32.600 -0.089 0.000 1.649 434 M HN 0.752 nan 8.290 nan 0.000 0.443 435 Y N 1.658 121.956 120.300 -0.004 0.000 2.602 435 Y HA 0.733 5.283 4.550 0.000 0.000 0.330 435 Y C 0.441 176.351 175.900 0.017 0.000 1.114 435 Y CA -0.818 57.299 58.100 0.028 0.000 1.182 435 Y CB 1.337 39.855 38.460 0.096 0.000 1.305 435 Y HN 0.740 nan 8.280 nan 0.000 0.502 436 A N 1.706 124.640 122.820 0.191 0.000 2.366 436 A HA 0.454 4.774 4.320 -0.000 0.000 0.249 436 A C -2.512 175.121 177.584 0.081 0.000 1.084 436 A CA -1.365 50.730 52.037 0.096 0.000 0.794 436 A CB -0.618 18.426 19.000 0.072 0.000 1.034 436 A HN 0.454 nan 8.150 nan 0.000 0.491 437 P HA 0.188 nan 4.420 nan 0.000 0.268 437 P C -2.429 174.872 177.300 0.003 0.000 1.208 437 P CA -0.640 62.471 63.100 0.018 0.000 0.777 437 P CB -0.427 31.279 31.700 0.010 0.000 0.875 438 P HA -0.011 nan 4.420 nan 0.000 0.265 438 P C -0.007 177.279 177.300 -0.024 0.000 1.187 438 P CA 0.286 63.356 63.100 -0.051 0.000 0.766 438 P CB -0.041 31.611 31.700 -0.079 0.000 0.820 439 I N -0.534 120.023 120.570 -0.022 0.000 2.836 439 I HA 0.157 4.327 4.170 -0.000 0.000 0.285 439 I C 0.320 176.437 176.117 0.000 0.000 1.174 439 I CA -0.654 60.643 61.300 -0.005 0.000 1.405 439 I CB 0.214 38.214 38.000 -0.001 0.000 1.385 439 I HN 0.232 nan 8.210 nan 0.000 0.594 440 D N 3.112 123.515 120.400 0.006 0.000 2.360 440 D HA 0.546 5.186 4.640 -0.000 0.000 0.242 440 D C 0.471 176.779 176.300 0.013 0.000 1.184 440 D CA 0.447 54.453 54.000 0.009 0.000 0.930 440 D CB 0.799 41.606 40.800 0.010 0.000 1.161 440 D HN 1.226 nan 8.370 nan 0.000 0.447 441 G N -0.377 108.432 108.800 0.016 0.000 2.746 441 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.685 441 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.685 441 G C -0.466 174.446 174.900 0.021 0.000 1.350 441 G CA -0.388 44.723 45.100 0.018 0.000 0.837 441 G HN 0.808 nan 8.290 nan 0.000 0.564 442 K N -0.163 120.249 120.400 0.020 0.000 2.472 442 K HA 0.297 4.617 4.320 -0.000 0.000 0.280 442 K C 0.286 176.900 176.600 0.024 0.000 1.028 442 K CA 0.122 56.420 56.287 0.019 0.000 1.045 442 K CB -0.092 32.417 32.500 0.014 0.000 0.902 442 K HN 0.412 nan 8.250 nan 0.000 0.478 443 I N 4.430 125.022 120.570 0.036 0.000 2.405 443 I HA 0.141 4.310 4.170 -0.000 0.000 0.280 443 I C -0.511 175.635 176.117 0.047 0.000 1.027 443 I CA -0.869 60.473 61.300 0.070 0.000 1.161 443 I CB 1.131 39.215 38.000 0.139 0.000 1.300 443 I HN 0.590 nan 8.210 nan 0.000 0.463 444 N N 6.173 124.878 118.700 0.009 0.000 2.314 444 N HA 0.714 5.454 4.740 -0.000 0.000 0.304 444 N C -1.197 174.282 175.510 -0.052 0.000 1.073 444 N CA -0.446 52.579 53.050 -0.042 0.000 0.822 444 N CB 1.887 40.351 38.487 -0.039 0.000 1.280 444 N HN 0.649 nan 8.380 nan 0.000 0.489 445 c N 1.796 120.333 118.600 -0.105 0.000 2.833 445 c HA 0.579 5.149 4.570 -0.000 0.000 0.383 445 c C -0.637 173.366 174.090 -0.144 0.000 1.058 445 c CA -1.276 54.991 56.329 -0.103 0.000 1.259 445 c CB -0.406 42.051 42.510 -0.089 0.000 1.726 445 c HN 0.506 nan 8.230 nan 0.000 0.484 446 V N 4.522 124.367 119.914 -0.113 0.000 2.383 446 V HA 0.758 4.878 4.120 -0.000 0.000 0.275 446 V C -0.039 175.978 176.094 -0.129 0.000 1.036 446 V CA 0.752 62.978 62.300 -0.124 0.000 0.889 446 V CB 1.527 33.298 31.823 -0.088 0.000 0.985 446 V HN 1.068 nan 8.190 nan 0.000 0.459 447 S N 5.421 121.019 115.700 -0.169 0.000 2.536 447 S HA 0.554 5.024 4.470 -0.000 0.000 0.298 447 S C -0.646 173.868 174.600 -0.143 0.000 1.083 447 S CA -0.758 57.344 58.200 -0.163 0.000 0.995 447 S CB 1.525 64.585 63.200 -0.233 0.000 1.058 447 S HN 0.824 nan 8.310 nan 0.000 0.488 448 N N 1.996 120.632 118.700 -0.106 0.000 2.408 448 N HA 0.334 5.074 4.740 -0.000 0.000 0.257 448 N C -0.698 174.756 175.510 -0.093 0.000 1.064 448 N CA -0.143 52.855 53.050 -0.087 0.000 0.952 448 N CB 0.278 38.730 38.487 -0.057 0.000 1.093 448 N HN 0.531 nan 8.380 nan 0.000 0.490 449 I N 1.781 122.291 120.570 -0.101 0.000 2.363 449 I HA 0.022 4.192 4.170 -0.000 0.000 0.292 449 I C 1.459 177.549 176.117 -0.045 0.000 1.075 449 I CA 0.070 61.317 61.300 -0.088 0.000 1.333 449 I CB 0.351 38.284 38.000 -0.113 0.000 1.415 449 I HN 0.555 nan 8.210 nan 0.000 0.502 450 T N 0.944 115.461 114.554 -0.062 0.000 2.985 450 T HA 0.335 4.684 4.350 -0.000 0.000 0.254 450 T C 0.563 175.175 174.700 -0.147 0.000 1.021 450 T CA -0.083 61.949 62.100 -0.112 0.000 0.957 450 T CB 0.627 69.416 68.868 -0.131 0.000 1.047 450 T HN 0.625 nan 8.240 nan 0.000 0.511 451 G N 0.486 109.251 108.800 -0.058 0.000 2.690 451 G HA2 0.681 4.641 3.960 -0.000 0.000 0.291 451 G HA3 0.681 4.641 3.960 -0.000 0.000 0.291 451 G C -1.923 173.009 174.900 0.054 0.000 1.403 451 G CA -0.967 44.124 45.100 -0.016 0.000 0.864 451 G HN 0.368 nan 8.290 nan 0.000 0.480 452 I N 0.782 121.406 120.570 0.090 0.000 2.548 452 I HA 0.300 4.469 4.170 -0.000 0.000 0.287 452 I C -0.614 175.586 176.117 0.138 0.000 1.103 452 I CA -0.565 60.825 61.300 0.150 0.000 1.049 452 I CB 2.209 40.342 38.000 0.222 0.000 1.232 452 I HN 0.142 nan 8.210 nan 0.000 0.429 453 L N 6.797 128.098 121.223 0.130 0.000 2.326 453 L HA 0.587 4.927 4.340 -0.000 0.000 0.278 453 L C -0.604 176.334 176.870 0.113 0.000 1.092 453 L CA -0.360 54.547 54.840 0.111 0.000 0.810 453 L CB 0.972 43.081 42.059 0.084 0.000 1.153 453 L HN 0.404 nan 8.230 nan 0.000 0.439 454 L N 2.226 123.521 121.223 0.121 0.000 2.434 454 L HA 0.568 4.908 4.340 -0.000 0.000 0.260 454 L C -0.687 176.258 176.870 0.126 0.000 0.983 454 L CA -0.480 54.447 54.840 0.145 0.000 0.820 454 L CB 2.654 44.853 42.059 0.232 0.000 1.361 454 L HN 0.455 nan 8.230 nan 0.000 0.410 455 T N 1.517 116.122 114.554 0.085 0.000 2.864 455 T HA 0.340 4.689 4.350 -0.000 0.000 0.299 455 T C -0.392 174.250 174.700 -0.097 0.000 1.011 455 T CA -0.482 61.621 62.100 0.006 0.000 0.975 455 T CB 1.414 70.269 68.868 -0.022 0.000 0.962 455 T HN 0.439 nan 8.240 nan 0.000 0.448 456 R N 2.450 122.824 120.500 -0.210 0.000 2.438 456 R HA 0.234 4.574 4.340 -0.000 0.000 0.287 456 R C -0.748 175.305 176.300 -0.411 0.000 1.077 456 R CA -0.438 55.301 56.100 -0.601 0.000 1.034 456 R CB 0.403 30.235 30.300 -0.778 0.000 0.993 456 R HN 0.466 nan 8.270 nan 0.000 0.459 457 D N 1.649 121.779 120.400 -0.450 0.000 2.341 457 D HA 0.327 4.967 4.640 -0.000 0.000 0.245 457 D C 0.077 176.226 176.300 -0.252 0.000 1.106 457 D CA 0.301 54.132 54.000 -0.282 0.000 0.905 457 D CB 1.658 42.313 40.800 -0.243 0.000 1.202 457 D HN 0.685 nan 8.370 nan 0.000 0.426 458 G N -1.502 107.198 108.800 -0.167 0.000 2.658 458 G HA2 0.664 4.624 3.960 -0.000 0.000 0.292 458 G HA3 0.664 4.624 3.960 -0.000 0.000 0.292 458 G C 0.199 175.040 174.900 -0.097 0.000 1.320 458 G CA -0.149 44.873 45.100 -0.129 0.000 0.933 458 G HN 0.674 nan 8.290 nan 0.000 0.476 459 G N -0.666 108.088 108.800 -0.076 0.000 1.674 459 G HA2 0.416 4.376 3.960 -0.000 0.000 0.192 459 G HA3 0.416 4.376 3.960 -0.000 0.000 0.192 459 G C 0.717 175.587 174.900 -0.051 0.000 1.551 459 G CA 0.613 45.678 45.100 -0.059 0.000 1.320 459 G HN 2.019 nan 8.290 nan 0.000 0.432 460 A N 0.262 123.051 122.820 -0.053 0.000 2.327 460 A HA 0.616 4.936 4.320 -0.000 0.000 0.255 460 A C 0.516 178.074 177.584 -0.043 0.000 1.099 460 A CA 0.679 52.690 52.037 -0.043 0.000 0.801 460 A CB 0.016 18.991 19.000 -0.042 0.000 1.062 460 A HN 0.694 nan 8.150 nan 0.000 0.496 461 N N 0.904 119.584 118.700 -0.033 0.000 2.597 461 N HA 0.033 4.773 4.740 -0.000 0.000 0.269 461 N C -0.331 175.162 175.510 -0.027 0.000 1.204 461 N CA -0.195 52.839 53.050 -0.027 0.000 0.947 461 N CB -0.077 38.399 38.487 -0.018 0.000 1.258 461 N HN 0.560 nan 8.380 nan 0.000 0.508 462 N N 1.408 120.086 118.700 -0.038 0.000 2.744 462 N HA -0.046 4.694 4.740 -0.000 0.000 0.290 462 N C 0.623 176.113 175.510 -0.033 0.000 1.206 462 N CA 0.060 53.088 53.050 -0.036 0.000 1.119 462 N CB 0.038 38.496 38.487 -0.048 0.000 1.449 462 N HN 0.247 nan 8.380 nan 0.000 0.514 463 T N -1.631 112.912 114.554 -0.018 0.000 3.361 463 T HA -0.028 4.321 4.350 -0.000 0.000 0.251 463 T C 1.288 175.987 174.700 -0.002 0.000 1.131 463 T CA 0.516 62.612 62.100 -0.006 0.000 1.001 463 T CB -0.387 68.482 68.868 0.002 0.000 1.003 463 T HN 0.320 nan 8.240 nan 0.000 0.558 464 S N -0.351 115.342 115.700 -0.011 0.000 2.524 464 S HA 0.288 4.758 4.470 -0.000 0.000 0.222 464 S C 0.352 174.945 174.600 -0.013 0.000 1.040 464 S CA -0.641 57.555 58.200 -0.006 0.000 0.915 464 S CB 0.110 63.305 63.200 -0.007 0.000 0.831 464 S HN 0.378 nan 8.310 nan 0.000 0.492 465 N N 1.469 120.151 118.700 -0.031 0.000 2.265 465 N HA 0.516 5.256 4.740 -0.000 0.000 0.300 465 N C -1.547 173.907 175.510 -0.093 0.000 1.148 465 N CA -0.364 52.656 53.050 -0.050 0.000 0.772 465 N CB 1.556 40.011 38.487 -0.054 0.000 1.434 465 N HN 0.108 nan 8.380 nan 0.000 0.481 466 E N 0.891 121.023 120.200 -0.113 0.000 2.402 466 E HA 0.240 4.589 4.350 -0.000 0.000 0.244 466 E C -0.893 175.544 176.600 -0.272 0.000 0.945 466 E CA -0.385 55.870 56.400 -0.242 0.000 0.774 466 E CB 1.189 30.760 29.700 -0.215 0.000 1.296 466 E HN 0.371 nan 8.360 nan 0.000 0.414 467 T N 3.393 117.730 114.554 -0.361 0.000 2.761 467 T HA 0.385 4.735 4.350 -0.000 0.000 0.296 467 T C -0.038 174.366 174.700 -0.494 0.000 0.934 467 T CA 0.120 62.045 62.100 -0.293 0.000 1.091 467 T CB -0.089 68.660 68.868 -0.199 0.000 0.896 467 T HN 0.125 nan 8.240 nan 0.000 0.515 468 F N 2.252 122.000 119.950 -0.337 0.000 2.507 468 F HA 0.657 5.184 4.527 -0.000 0.000 0.327 468 F C 0.859 176.575 175.800 -0.140 0.000 1.068 468 F CA -1.208 56.628 58.000 -0.274 0.000 0.965 468 F CB 1.752 40.528 39.000 -0.374 0.000 1.192 468 F HN 0.226 nan 8.300 nan 0.000 0.476 469 R N 1.424 121.967 120.500 0.071 0.000 2.621 469 R HA 0.372 4.711 4.340 -0.000 0.000 0.284 469 R C -2.898 173.380 176.300 -0.036 0.000 0.998 469 R CA -2.197 53.901 56.100 -0.004 0.000 0.895 469 R CB 1.734 32.014 30.300 -0.034 0.000 1.195 469 R HN 0.195 nan 8.270 nan 0.000 0.450 470 P HA -0.058 nan 4.420 nan 0.000 0.254 470 P C -0.108 177.187 177.300 -0.008 0.000 1.186 470 P CA 0.449 63.462 63.100 -0.145 0.000 0.868 470 P CB 0.223 31.799 31.700 -0.207 0.000 0.856 471 G N 2.670 111.489 108.800 0.031 0.000 2.539 471 G HA2 0.388 4.348 3.960 -0.000 0.000 0.258 471 G HA3 0.388 4.348 3.960 -0.000 0.000 0.258 471 G C 1.068 175.999 174.900 0.051 0.000 1.202 471 G CA -0.185 44.938 45.100 0.039 0.000 0.851 471 G HN 0.448 nan 8.290 nan 0.000 0.556 472 G N -0.460 108.364 108.800 0.041 0.000 2.645 472 G HA2 0.462 4.422 3.960 -0.000 0.000 0.207 472 G HA3 0.462 4.422 3.960 -0.000 0.000 0.207 472 G C 1.172 176.082 174.900 0.016 0.000 1.145 472 G CA 0.916 46.039 45.100 0.039 0.000 0.831 472 G HN 1.847 nan 8.290 nan 0.000 0.563 473 G N 0.398 109.208 108.800 0.016 0.000 2.622 473 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.272 473 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.272 473 G C -0.159 174.738 174.900 -0.004 0.000 1.308 473 G CA 0.238 45.345 45.100 0.012 0.000 0.919 473 G HN 0.807 nan 8.290 nan 0.000 0.565 474 N N -0.749 117.948 118.700 -0.006 0.000 2.508 474 N HA 0.493 5.232 4.740 -0.000 0.000 0.285 474 N C 1.487 176.917 175.510 -0.133 0.000 1.144 474 N CA -0.654 52.380 53.050 -0.026 0.000 0.978 474 N CB 1.070 39.568 38.487 0.018 0.000 1.180 474 N HN 0.366 nan 8.380 nan 0.000 0.484 475 I N 2.389 122.837 120.570 -0.203 0.000 2.454 475 I HA -0.165 4.005 4.170 -0.000 0.000 0.254 475 I C 1.878 177.566 176.117 -0.714 0.000 1.156 475 I CA 1.148 62.149 61.300 -0.497 0.000 1.433 475 I CB -0.175 37.471 38.000 -0.590 0.000 1.082 475 I HN 0.625 nan 8.210 nan 0.000 0.432 476 K N 0.235 120.433 120.400 -0.336 0.000 2.160 476 K HA -0.223 4.097 4.320 -0.000 0.000 0.206 476 K C 1.572 178.019 176.600 -0.254 0.000 1.047 476 K CA 1.585 57.741 56.287 -0.218 0.000 0.930 476 K CB -0.312 32.224 32.500 0.059 0.000 0.720 476 K HN 0.327 nan 8.250 nan 0.000 0.450 477 D N 0.718 121.003 120.400 -0.190 0.000 2.182 477 D HA -0.132 4.507 4.640 -0.000 0.000 0.201 477 D C 1.443 177.625 176.300 -0.198 0.000 0.986 477 D CA 0.991 54.938 54.000 -0.088 0.000 0.847 477 D CB -0.334 40.483 40.800 0.029 0.000 0.942 477 D HN 0.165 nan 8.370 nan 0.000 0.467 478 N N -0.088 118.330 118.700 -0.470 0.000 2.223 478 N HA -0.129 4.611 4.740 -0.000 0.000 0.185 478 N C 1.578 176.954 175.510 -0.223 0.000 1.016 478 N CA 0.739 53.484 53.050 -0.508 0.000 0.863 478 N CB -0.456 37.451 38.487 -0.966 0.000 0.983 478 N HN 0.503 nan 8.380 nan 0.000 0.429 479 W N 0.720 122.005 121.300 -0.026 0.000 2.576 479 W HA 0.155 4.815 4.660 -0.001 0.000 0.270 479 W C 2.110 178.620 176.519 -0.015 0.000 1.255 479 W CA -0.573 56.753 57.345 -0.032 0.000 1.314 479 W CB 0.013 29.433 29.460 -0.067 0.000 1.101 479 W HN -0.047 nan 8.180 nan 0.000 0.595 480 R N 0.887 121.456 120.500 0.114 0.000 2.092 480 R HA -0.120 4.219 4.340 -0.000 0.000 0.231 480 R C 2.296 178.642 176.300 0.076 0.000 1.119 480 R CA 1.716 57.821 56.100 0.007 0.000 0.970 480 R CB -0.793 29.385 30.300 -0.202 0.000 0.864 480 R HN 0.112 nan 8.270 nan 0.000 0.440 481 S N 0.410 116.164 115.700 0.091 0.000 2.595 481 S HA -0.034 4.435 4.470 -0.000 0.000 0.235 481 S C 1.151 175.995 174.600 0.407 0.000 0.974 481 S CA 0.774 59.080 58.200 0.177 0.000 0.942 481 S CB 0.097 63.383 63.200 0.143 0.000 0.766 481 S HN 0.237 nan 8.310 nan 0.000 0.536 482 E N 0.418 120.846 120.200 0.381 0.000 2.414 482 E HA 0.311 4.661 4.350 -0.000 0.000 0.208 482 E C 1.275 178.058 176.600 0.305 0.000 0.820 482 E CA 0.179 56.819 56.400 0.400 0.000 1.143 482 E CB -0.027 29.863 29.700 0.318 0.000 1.150 482 E HN 0.467 nan 8.360 nan 0.000 0.540 483 L N 1.917 123.274 121.223 0.224 0.000 2.653 483 L HA 0.115 4.455 4.340 -0.000 0.000 0.231 483 L C 1.936 178.867 176.870 0.103 0.000 1.153 483 L CA -0.097 54.862 54.840 0.198 0.000 0.933 483 L CB -0.333 41.777 42.059 0.085 0.000 1.175 483 L HN 0.148 nan 8.230 nan 0.000 0.473 484 Y N 0.989 121.312 120.300 0.039 0.000 2.224 484 Y HA -0.202 4.347 4.550 -0.001 0.000 0.289 484 Y C 1.899 177.761 175.900 -0.062 0.000 1.146 484 Y CA 0.968 59.030 58.100 -0.063 0.000 1.182 484 Y CB -0.653 37.715 38.460 -0.153 0.000 0.983 484 Y HN 0.175 nan 8.280 nan 0.000 0.524 485 K N -0.894 118.953 120.400 -0.921 0.000 2.577 485 K HA 0.227 4.547 4.320 -0.000 0.000 0.210 485 K C -1.472 174.542 176.600 -0.976 0.000 1.048 485 K CA -0.287 55.412 56.287 -0.980 0.000 1.188 485 K CB -0.424 31.373 32.500 -1.173 0.000 0.910 485 K HN 0.274 nan 8.250 nan 0.000 0.483 486 Y N 0.903 121.056 120.300 -0.245 0.000 2.570 486 Y HA 0.480 5.030 4.550 -0.001 0.000 0.345 486 Y C -0.565 175.417 175.900 0.136 0.000 1.014 486 Y CA -1.116 56.950 58.100 -0.058 0.000 1.063 486 Y CB 2.328 40.745 38.460 -0.071 0.000 1.272 486 Y HN -0.016 nan 8.280 nan 0.000 0.477 487 K N 0.961 121.568 120.400 0.344 0.000 2.569 487 K HA 0.591 4.911 4.320 -0.000 0.000 0.259 487 K C -2.352 174.326 176.600 0.129 0.000 0.932 487 K CA -0.543 55.893 56.287 0.247 0.000 0.833 487 K CB 1.767 34.431 32.500 0.274 0.000 1.340 487 K HN 0.494 nan 8.250 nan 0.000 0.429 488 V N 3.963 123.930 119.914 0.088 0.000 2.465 488 V HA 0.454 4.573 4.120 -0.000 0.000 0.279 488 V C -0.213 175.935 176.094 0.089 0.000 1.045 488 V CA -0.583 61.760 62.300 0.072 0.000 0.938 488 V CB 1.116 32.973 31.823 0.056 0.000 0.986 488 V HN 0.529 nan 8.190 nan 0.000 0.467 489 V N 2.415 122.371 119.914 0.071 0.000 2.709 489 V HA 0.615 4.734 4.120 -0.000 0.000 0.308 489 V C -0.649 175.491 176.094 0.078 0.000 1.062 489 V CA -0.822 61.513 62.300 0.058 0.000 0.901 489 V CB 1.647 33.375 31.823 -0.159 0.000 1.003 489 V HN 0.884 nan 8.190 nan 0.000 0.425 490 Q N 2.766 122.606 119.800 0.066 0.000 2.278 490 Q HA 0.592 4.932 4.340 -0.000 0.000 0.257 490 Q C -1.141 174.800 176.000 -0.099 0.000 0.928 490 Q CA -0.789 54.873 55.803 -0.236 0.000 0.932 490 Q CB 1.607 30.158 28.738 -0.312 0.000 1.221 490 Q HN 0.794 nan 8.270 nan 0.000 0.434 491 I N 4.512 124.984 120.570 -0.163 0.000 2.441 491 I HA 0.060 4.230 4.170 -0.000 0.000 0.287 491 I C 0.395 176.486 176.117 -0.044 0.000 1.049 491 I CA 0.453 61.742 61.300 -0.018 0.000 1.381 491 I CB 0.919 38.907 38.000 -0.020 0.000 1.409 491 I HN 0.654 nan 8.210 nan 0.000 0.523 492 E N 0.000 120.210 120.200 0.016 0.000 2.725 492 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 492 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 492 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 492 E HN 0.000 nan 8.360 nan 0.000 0.440