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 3n5n_1_Y DATA FIRST_RESID 68 DATA SEQUENCE SSYHLFRDVA EVTAFRGSLL SWYDQEKRDL PWRRRAEDEM DLDRRAYAVW DATA SEQUENCE VSEVMLQQTQ VATVINYYTG WMQKWPTLQD LASASLEEVN QLWAGLGYYS DATA SEQUENCE RGRRLQEGAR KVVEELGGHM PRTAETLQQL LPGVGRYTAG AIASIAFGQA DATA SEQUENCE TGVVDGNVAR VLCRVRAIGA DPSSTLVSQQ LWGLAQQLVD PARPGDFNQA DATA SEQUENCE AMELGATVCT PQRPLCSQCP VESLCRARQR VEQEQLLASG SLSXXXXVEE DATA SEQUENCE CAPNTGQCHL CLPPSEPWDQ TLGVVN 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 68 S HA 0.000 nan 4.470 nan 0.000 0.327 68 S C 0.000 174.683 174.600 0.139 0.000 1.055 68 S CA 0.000 58.290 58.200 0.150 0.000 1.107 68 S CB 0.000 63.364 63.200 0.273 0.000 0.593 69 S N 0.925 116.681 115.700 0.093 0.000 1.794 69 S HA -0.446 4.022 4.470 -0.004 0.000 0.226 69 S C 1.014 175.624 174.600 0.017 0.000 0.924 69 S CA 1.709 59.937 58.200 0.048 0.000 1.546 69 S CB -1.744 61.480 63.200 0.040 0.000 2.033 69 S HN 0.921 nan 8.310 nan 0.000 0.543 70 Y N 2.873 123.078 120.300 -0.160 0.000 2.475 70 Y HA 0.294 4.842 4.550 -0.003 0.000 0.289 70 Y C 1.937 177.623 175.900 -0.357 0.000 1.121 70 Y CA 1.527 59.456 58.100 -0.285 0.000 1.257 70 Y CB -0.102 38.138 38.460 -0.366 0.000 1.026 70 Y HN 0.672 nan 8.280 nan 0.000 0.555 71 H N 0.088 119.113 119.070 -0.075 0.000 2.529 71 H HA 0.334 4.888 4.556 -0.004 0.000 0.277 71 H C -0.382 174.830 175.328 -0.193 0.000 1.004 71 H CA 0.038 55.985 56.048 -0.168 0.000 1.167 71 H CB 0.166 29.919 29.762 -0.016 0.000 1.445 71 H HN 0.192 nan 8.280 nan 0.000 0.554 72 L N -0.923 120.217 121.223 -0.138 0.000 2.235 72 L HA 0.393 4.731 4.340 -0.004 0.000 0.260 72 L C -0.834 175.849 176.870 -0.311 0.000 1.025 72 L CA -1.139 53.633 54.840 -0.114 0.000 0.836 72 L CB 1.474 43.535 42.059 0.004 0.000 1.395 72 L HN 0.003 nan 8.230 nan 0.000 0.443 73 F N 0.026 119.936 119.950 -0.067 0.000 2.307 73 F HA 0.396 4.921 4.527 -0.003 0.000 0.369 73 F C 1.078 176.852 175.800 -0.042 0.000 1.076 73 F CA -0.357 57.599 58.000 -0.073 0.000 1.149 73 F CB 1.058 39.994 39.000 -0.107 0.000 1.410 73 F HN 0.559 nan 8.300 nan 0.000 0.481 74 R N 0.845 121.389 120.500 0.073 0.000 2.173 74 R HA 0.050 4.388 4.340 -0.004 0.000 0.208 74 R C 0.031 176.369 176.300 0.064 0.000 1.035 74 R CA 1.140 57.273 56.100 0.056 0.000 1.004 74 R CB -0.834 29.479 30.300 0.021 0.000 0.917 74 R HN 0.537 nan 8.270 nan 0.000 0.462 75 D N -0.352 120.097 120.400 0.081 0.000 2.349 75 D HA 0.264 4.902 4.640 -0.004 0.000 0.232 75 D C 1.020 177.371 176.300 0.086 0.000 1.071 75 D CA -0.509 53.534 54.000 0.072 0.000 0.832 75 D CB 1.561 42.395 40.800 0.056 0.000 1.086 75 D HN -0.110 nan 8.370 nan 0.000 0.504 76 V N 2.613 122.561 119.914 0.056 0.000 2.317 76 V HA -0.354 3.764 4.120 -0.004 0.000 0.251 76 V C 2.634 178.758 176.094 0.049 0.000 1.065 76 V CA 2.543 64.866 62.300 0.040 0.000 1.049 76 V CB -1.110 30.728 31.823 0.025 0.000 0.651 76 V HN 0.768 nan 8.190 nan 0.000 0.450 77 A N -0.338 122.515 122.820 0.055 0.000 1.917 77 A HA -0.327 3.990 4.320 -0.004 0.000 0.219 77 A C 2.345 179.981 177.584 0.087 0.000 1.182 77 A CA 2.266 54.339 52.037 0.060 0.000 0.633 77 A CB -0.560 18.472 19.000 0.053 0.000 0.819 77 A HN 0.676 nan 8.150 nan 0.000 0.448 78 E N -0.413 119.860 120.200 0.121 0.000 2.107 78 E HA -0.096 4.252 4.350 -0.004 0.000 0.191 78 E C 1.831 178.549 176.600 0.197 0.000 0.982 78 E CA 1.123 57.637 56.400 0.190 0.000 0.809 78 E CB -0.088 29.762 29.700 0.250 0.000 0.756 78 E HN 0.327 nan 8.360 nan 0.000 0.459 79 V N 0.837 120.812 119.914 0.101 0.000 2.343 79 V HA -0.254 3.864 4.120 -0.004 0.000 0.247 79 V C 2.324 178.433 176.094 0.025 0.000 1.051 79 V CA 2.186 64.447 62.300 -0.066 0.000 1.036 79 V CB -0.679 31.080 31.823 -0.107 0.000 0.654 79 V HN 0.385 nan 8.190 nan 0.000 0.451 80 T N 0.338 114.922 114.554 0.049 0.000 2.746 80 T HA -0.132 4.216 4.350 -0.004 0.000 0.267 80 T C 2.036 176.792 174.700 0.093 0.000 1.039 80 T CA 1.556 63.691 62.100 0.058 0.000 1.142 80 T CB -0.395 68.499 68.868 0.044 0.000 0.866 80 T HN 0.566 nan 8.240 nan 0.000 0.444 81 A N 0.578 123.465 122.820 0.112 0.000 1.969 81 A HA 0.036 4.354 4.320 -0.004 0.000 0.218 81 A C 1.995 179.660 177.584 0.135 0.000 1.169 81 A CA 1.048 53.151 52.037 0.110 0.000 0.635 81 A CB -0.871 18.196 19.000 0.111 0.000 0.810 81 A HN 0.491 nan 8.150 nan 0.000 0.445 82 F N 0.437 120.409 119.950 0.037 0.000 2.113 82 F HA -0.122 4.403 4.527 -0.003 0.000 0.297 82 F C 2.470 178.318 175.800 0.080 0.000 1.103 82 F CA 1.746 59.768 58.000 0.036 0.000 1.248 82 F CB -0.149 38.826 39.000 -0.041 0.000 0.999 82 F HN 0.095 nan 8.300 nan 0.000 0.475 83 R N -0.015 120.693 120.500 0.346 0.000 2.097 83 R HA -0.174 4.164 4.340 -0.004 0.000 0.236 83 R C 2.548 178.948 176.300 0.167 0.000 1.135 83 R CA 1.541 57.831 56.100 0.317 0.000 0.934 83 R CB -1.471 28.941 30.300 0.186 0.000 0.846 83 R HN 0.479 nan 8.270 nan 0.000 0.431 84 G N 0.072 108.937 108.800 0.107 0.000 2.440 84 G HA2 -0.274 3.684 3.960 -0.004 0.000 0.218 84 G HA3 -0.274 3.684 3.960 -0.004 0.000 0.218 84 G C 1.474 176.405 174.900 0.050 0.000 1.154 84 G CA 1.076 46.220 45.100 0.074 0.000 0.767 84 G HN 0.267 nan 8.290 nan 0.000 0.552 85 S N 0.161 115.863 115.700 0.003 0.000 2.356 85 S HA 0.021 4.489 4.470 -0.004 0.000 0.223 85 S C 2.181 176.763 174.600 -0.029 0.000 1.032 85 S CA 0.662 58.841 58.200 -0.035 0.000 1.005 85 S CB -0.297 62.832 63.200 -0.119 0.000 0.867 85 S HN 0.273 nan 8.310 nan 0.000 0.449 86 L N 1.088 122.233 121.223 -0.130 0.000 2.017 86 L HA -0.075 4.263 4.340 -0.004 0.000 0.208 86 L C 2.177 179.140 176.870 0.156 0.000 1.073 86 L CA 1.403 56.183 54.840 -0.100 0.000 0.745 86 L CB -0.426 41.442 42.059 -0.317 0.000 0.894 86 L HN 0.337 nan 8.230 nan 0.000 0.432 87 L N -0.572 120.720 121.223 0.116 0.000 2.017 87 L HA -0.224 4.114 4.340 -0.004 0.000 0.208 87 L C 2.859 179.836 176.870 0.177 0.000 1.073 87 L CA 1.600 56.537 54.840 0.162 0.000 0.745 87 L CB -0.576 41.568 42.059 0.142 0.000 0.894 87 L HN 0.390 nan 8.230 nan 0.000 0.432 88 S N -0.980 114.801 115.700 0.136 0.000 2.382 88 S HA -0.261 4.206 4.470 -0.004 0.000 0.228 88 S C 1.684 176.349 174.600 0.110 0.000 1.027 88 S CA 0.858 59.117 58.200 0.098 0.000 0.991 88 S CB -1.000 62.247 63.200 0.078 0.000 0.823 88 S HN 0.583 nan 8.310 nan 0.000 0.469 89 W N 1.674 122.971 121.300 -0.005 0.000 2.332 89 W HA -0.199 4.459 4.660 -0.002 0.000 0.321 89 W C 2.222 178.749 176.519 0.013 0.000 1.219 89 W CA 1.547 58.883 57.345 -0.014 0.000 1.277 89 W CB -1.038 28.398 29.460 -0.039 0.000 1.161 89 W HN 0.326 nan 8.180 nan 0.000 0.476 90 Y N 2.061 122.262 120.300 -0.165 0.000 2.151 90 Y HA -0.321 4.228 4.550 -0.003 0.000 0.284 90 Y C 2.131 177.810 175.900 -0.368 0.000 1.166 90 Y CA 2.652 60.489 58.100 -0.438 0.000 1.163 90 Y CB -0.830 37.575 38.460 -0.093 0.000 0.974 90 Y HN -0.036 nan 8.280 nan 0.000 0.511 91 D N -0.339 119.948 120.400 -0.189 0.000 2.218 91 D HA -0.208 4.429 4.640 -0.004 0.000 0.204 91 D C 2.034 178.147 176.300 -0.311 0.000 0.976 91 D CA 1.821 55.683 54.000 -0.229 0.000 0.853 91 D CB -0.321 40.442 40.800 -0.062 0.000 0.939 91 D HN 0.793 nan 8.370 nan 0.000 0.481 92 Q N -0.486 119.113 119.800 -0.335 0.000 2.391 92 Q HA 0.102 4.440 4.340 -0.004 0.000 0.211 92 Q C 1.115 176.868 176.000 -0.411 0.000 0.908 92 Q CA 0.514 56.133 55.803 -0.307 0.000 0.920 92 Q CB 0.357 28.978 28.738 -0.195 0.000 1.056 92 Q HN 0.008 nan 8.270 nan 0.000 0.523 93 E N 1.725 121.526 120.200 -0.665 0.000 2.514 93 E HA 0.065 4.413 4.350 -0.004 0.000 0.215 93 E C -0.225 175.997 176.600 -0.630 0.000 0.946 93 E CA 0.117 56.115 56.400 -0.670 0.000 1.038 93 E CB 0.535 29.687 29.700 -0.913 0.000 1.069 93 E HN 0.458 nan 8.360 nan 0.000 0.503 94 K N 1.903 121.841 120.400 -0.772 0.000 2.527 94 K HA 0.097 4.415 4.320 -0.004 0.000 0.278 94 K C -0.124 176.238 176.600 -0.397 0.000 0.981 94 K CA 0.077 55.976 56.287 -0.646 0.000 1.009 94 K CB 0.580 32.434 32.500 -1.077 0.000 0.895 94 K HN -0.279 nan 8.250 nan 0.000 0.493 95 R N 1.396 121.742 120.500 -0.258 0.000 2.641 95 R HA 0.042 4.380 4.340 -0.004 0.000 0.269 95 R C -0.440 175.711 176.300 -0.249 0.000 1.074 95 R CA -0.373 55.603 56.100 -0.207 0.000 1.133 95 R CB 0.246 30.463 30.300 -0.138 0.000 1.029 95 R HN 0.652 nan 8.270 nan 0.000 0.488 96 D N 1.700 121.960 120.400 -0.233 0.000 2.339 96 D HA 0.225 4.863 4.640 -0.004 0.000 0.241 96 D C -1.030 175.070 176.300 -0.332 0.000 1.183 96 D CA -0.102 53.746 54.000 -0.254 0.000 0.859 96 D CB 0.379 41.063 40.800 -0.193 0.000 1.067 96 D HN 0.269 nan 8.370 nan 0.000 0.484 97 L N 5.306 126.236 121.223 -0.489 0.000 2.365 97 L HA 0.402 4.739 4.340 -0.004 0.000 0.273 97 L C -1.538 174.854 176.870 -0.796 0.000 1.000 97 L CA -2.121 52.199 54.840 -0.866 0.000 0.819 97 L CB 2.271 43.476 42.059 -1.424 0.000 1.284 97 L HN 0.216 nan 8.230 nan 0.000 0.418 98 P HA -0.169 nan 4.420 nan 0.000 0.216 98 P C 1.136 178.364 177.300 -0.120 0.000 1.150 98 P CA 1.443 64.428 63.100 -0.192 0.000 0.837 98 P CB 0.014 31.788 31.700 0.123 0.000 0.786 99 W N -0.290 120.811 121.300 -0.332 0.000 2.425 99 W HA 0.061 4.719 4.660 -0.002 0.000 0.277 99 W C 1.903 178.344 176.519 -0.130 0.000 1.231 99 W CA 0.336 57.423 57.345 -0.430 0.000 1.248 99 W CB -1.317 27.603 29.460 -0.900 0.000 1.117 99 W HN -0.210 nan 8.180 nan 0.000 0.568 100 R N 0.791 121.062 120.500 -0.383 0.000 2.075 100 R HA -0.010 4.328 4.340 -0.004 0.000 0.226 100 R C 2.873 179.118 176.300 -0.092 0.000 1.114 100 R CA 1.864 57.859 56.100 -0.175 0.000 0.972 100 R CB -0.838 29.320 30.300 -0.237 0.000 0.869 100 R HN 0.364 nan 8.270 nan 0.000 0.437 101 R N 1.780 122.202 120.500 -0.129 0.000 2.082 101 R HA -0.180 4.158 4.340 -0.004 0.000 0.234 101 R C 2.076 178.386 176.300 0.017 0.000 1.136 101 R CA 1.996 58.062 56.100 -0.058 0.000 0.935 101 R CB -1.378 28.886 30.300 -0.060 0.000 0.842 101 R HN 0.302 nan 8.270 nan 0.000 0.430 102 R N -0.168 120.376 120.500 0.073 0.000 2.083 102 R HA -0.069 4.269 4.340 -0.004 0.000 0.237 102 R C 2.594 178.970 176.300 0.128 0.000 1.137 102 R CA 1.810 57.994 56.100 0.139 0.000 0.951 102 R CB -0.610 29.845 30.300 0.258 0.000 0.851 102 R HN 0.504 nan 8.270 nan 0.000 0.434 103 A N 1.640 124.534 122.820 0.123 0.000 1.908 103 A HA -0.230 4.087 4.320 -0.004 0.000 0.218 103 A C 1.970 179.597 177.584 0.072 0.000 1.181 103 A CA 1.818 53.916 52.037 0.103 0.000 0.627 103 A CB -0.587 18.471 19.000 0.097 0.000 0.818 103 A HN 0.758 nan 8.150 nan 0.000 0.445 104 E N -0.960 119.273 120.200 0.056 0.000 2.285 104 E HA -0.143 4.205 4.350 -0.004 0.000 0.194 104 E C 0.620 177.247 176.600 0.044 0.000 0.997 104 E CA 1.125 57.552 56.400 0.045 0.000 0.845 104 E CB -0.228 29.491 29.700 0.032 0.000 0.782 104 E HN 0.448 nan 8.360 nan 0.000 0.491 105 D N 0.969 121.399 120.400 0.049 0.000 2.271 105 D HA -0.036 4.602 4.640 -0.004 0.000 0.206 105 D C 0.209 176.546 176.300 0.062 0.000 0.967 105 D CA 0.578 54.607 54.000 0.048 0.000 0.867 105 D CB -0.056 40.771 40.800 0.045 0.000 0.960 105 D HN 0.138 nan 8.370 nan 0.000 0.509 106 E N 0.237 120.485 120.200 0.079 0.000 2.299 106 E HA 0.061 4.408 4.350 -0.004 0.000 0.272 106 E C 0.597 177.247 176.600 0.083 0.000 1.043 106 E CA 0.092 56.547 56.400 0.091 0.000 0.895 106 E CB 0.828 30.599 29.700 0.118 0.000 1.011 106 E HN -0.124 nan 8.360 nan 0.000 0.432 107 M N 2.746 122.393 119.600 0.079 0.000 2.501 107 M HA 0.094 4.572 4.480 -0.004 0.000 0.261 107 M C 0.014 176.365 176.300 0.086 0.000 1.129 107 M CA 0.344 55.688 55.300 0.074 0.000 1.126 107 M CB 0.482 33.119 32.600 0.062 0.000 1.359 107 M HN 0.460 nan 8.290 nan 0.000 0.471 108 D N 0.411 120.868 120.400 0.094 0.000 2.317 108 D HA 0.049 4.687 4.640 -0.004 0.000 0.252 108 D C 0.945 177.324 176.300 0.131 0.000 1.174 108 D CA 0.046 54.108 54.000 0.104 0.000 0.866 108 D CB 1.039 41.899 40.800 0.099 0.000 1.127 108 D HN 0.232 nan 8.370 nan 0.000 0.467 109 L N 3.236 124.549 121.223 0.149 0.000 2.042 109 L HA -0.181 4.157 4.340 -0.004 0.000 0.210 109 L C 1.870 178.897 176.870 0.262 0.000 1.076 109 L CA 0.963 55.940 54.840 0.229 0.000 0.749 109 L CB -0.215 42.005 42.059 0.268 0.000 0.893 109 L HN 0.459 nan 8.230 nan 0.000 0.432 110 D N -0.027 120.485 120.400 0.187 0.000 2.144 110 D HA -0.156 4.482 4.640 -0.004 0.000 0.199 110 D C 2.326 178.766 176.300 0.232 0.000 0.984 110 D CA 1.177 55.290 54.000 0.190 0.000 0.834 110 D CB -0.078 40.788 40.800 0.111 0.000 0.955 110 D HN 0.344 nan 8.370 nan 0.000 0.465 111 R N 0.391 121.014 120.500 0.205 0.000 2.115 111 R HA 0.028 4.366 4.340 -0.004 0.000 0.226 111 R C 2.413 178.875 176.300 0.269 0.000 1.100 111 R CA 0.416 56.667 56.100 0.251 0.000 0.980 111 R CB -0.012 30.402 30.300 0.191 0.000 0.875 111 R HN 0.067 nan 8.270 nan 0.000 0.445 112 R N 0.763 121.378 120.500 0.191 0.000 2.066 112 R HA -0.059 4.279 4.340 -0.004 0.000 0.232 112 R C 2.133 178.497 176.300 0.107 0.000 1.131 112 R CA 1.434 57.617 56.100 0.137 0.000 0.955 112 R CB -0.181 30.167 30.300 0.080 0.000 0.851 112 R HN 0.195 nan 8.270 nan 0.000 0.432 113 A N 0.164 123.030 122.820 0.077 0.000 1.902 113 A HA -0.225 4.093 4.320 -0.004 0.000 0.217 113 A C 2.009 179.754 177.584 0.269 0.000 1.181 113 A CA 1.354 53.397 52.037 0.011 0.000 0.623 113 A CB -0.873 18.131 19.000 0.006 0.000 0.818 113 A HN 0.636 nan 8.150 nan 0.000 0.443 114 Y N 0.730 121.184 120.300 0.257 0.000 2.224 114 Y HA -0.049 4.499 4.550 -0.004 0.000 0.289 114 Y C 2.518 178.594 175.900 0.292 0.000 1.146 114 Y CA 1.045 59.351 58.100 0.343 0.000 1.182 114 Y CB -0.542 38.082 38.460 0.273 0.000 0.983 114 Y HN 0.296 nan 8.280 nan 0.000 0.524 115 A N -0.346 122.569 122.820 0.158 0.000 1.902 115 A HA -0.142 4.175 4.320 -0.004 0.000 0.217 115 A C 2.318 180.012 177.584 0.183 0.000 1.181 115 A CA 2.125 54.245 52.037 0.138 0.000 0.623 115 A CB -1.306 17.852 19.000 0.264 0.000 0.818 115 A HN 0.339 nan 8.150 nan 0.000 0.443 116 V N -1.836 118.166 119.914 0.146 0.000 2.307 116 V HA -0.233 3.885 4.120 -0.004 0.000 0.245 116 V C 2.234 178.407 176.094 0.131 0.000 1.045 116 V CA 1.790 64.153 62.300 0.105 0.000 1.024 116 V CB -1.008 30.834 31.823 0.032 0.000 0.651 116 V HN 0.866 nan 8.190 nan 0.000 0.449 117 W N 0.950 122.213 121.300 -0.060 0.000 2.335 117 W HA -0.188 4.470 4.660 -0.004 0.000 0.311 117 W C 2.341 178.797 176.519 -0.106 0.000 1.213 117 W CA 1.904 59.215 57.345 -0.056 0.000 1.274 117 W CB -0.976 28.488 29.460 0.007 0.000 1.148 117 W HN 0.097 nan 8.180 nan 0.000 0.498 118 V N 1.581 121.402 119.914 -0.154 0.000 2.255 118 V HA -0.370 3.748 4.120 -0.004 0.000 0.247 118 V C 2.793 178.776 176.094 -0.184 0.000 1.051 118 V CA 2.937 65.023 62.300 -0.356 0.000 1.018 118 V CB -1.591 29.891 31.823 -0.568 0.000 0.641 118 V HN 0.386 nan 8.190 nan 0.000 0.445 119 S N -0.297 115.370 115.700 -0.055 0.000 2.370 119 S HA -0.255 4.213 4.470 -0.004 0.000 0.226 119 S C 1.854 176.219 174.600 -0.393 0.000 1.033 119 S CA 1.572 59.526 58.200 -0.411 0.000 1.011 119 S CB -0.508 62.193 63.200 -0.832 0.000 0.852 119 S HN 0.616 nan 8.310 nan 0.000 0.457 120 E N 1.101 121.206 120.200 -0.158 0.000 2.077 120 E HA -0.043 4.305 4.350 -0.004 0.000 0.193 120 E C 2.379 178.988 176.600 0.016 0.000 0.989 120 E CA 1.145 57.530 56.400 -0.024 0.000 0.800 120 E CB -0.710 29.060 29.700 0.116 0.000 0.746 120 E HN 0.516 nan 8.360 nan 0.000 0.452 121 V N 1.209 121.148 119.914 0.041 0.000 2.427 121 V HA -0.213 3.905 4.120 -0.004 0.000 0.248 121 V C 2.401 178.518 176.094 0.039 0.000 1.051 121 V CA 1.410 63.755 62.300 0.076 0.000 1.048 121 V CB -0.437 31.425 31.823 0.064 0.000 0.666 121 V HN 0.239 nan 8.190 nan 0.000 0.456 122 M N -0.826 118.702 119.600 -0.120 0.000 2.132 122 M HA -0.105 4.373 4.480 -0.004 0.000 0.263 122 M C 2.075 178.223 176.300 -0.254 0.000 1.065 122 M CA 1.812 56.951 55.300 -0.268 0.000 1.122 122 M CB -0.333 32.025 32.600 -0.403 0.000 1.365 122 M HN 0.259 nan 8.290 nan 0.000 0.411 123 L N 0.327 121.383 121.223 -0.278 0.000 2.376 123 L HA -0.172 4.166 4.340 -0.004 0.000 0.219 123 L C 2.659 179.453 176.870 -0.127 0.000 1.133 123 L CA 0.679 55.373 54.840 -0.244 0.000 0.816 123 L CB -0.518 41.353 42.059 -0.313 0.000 0.933 123 L HN 0.446 nan 8.230 nan 0.000 0.449 124 Q N -0.359 119.396 119.800 -0.074 0.000 2.230 124 Q HA -0.189 4.149 4.340 -0.004 0.000 0.202 124 Q C 1.843 177.821 176.000 -0.036 0.000 0.963 124 Q CA 1.569 57.346 55.803 -0.044 0.000 0.866 124 Q CB -0.170 28.574 28.738 0.010 0.000 0.931 124 Q HN 0.536 nan 8.270 nan 0.000 0.452 125 Q N 0.627 120.410 119.800 -0.028 0.000 2.217 125 Q HA 0.198 4.536 4.340 -0.004 0.000 0.217 125 Q C 0.703 176.676 176.000 -0.045 0.000 0.844 125 Q CA 0.831 56.624 55.803 -0.017 0.000 0.957 125 Q CB 1.309 30.065 28.738 0.030 0.000 1.127 125 Q HN 0.420 nan 8.270 nan 0.000 0.503 126 T N -2.475 112.033 114.554 -0.076 0.000 2.883 126 T HA 0.580 4.928 4.350 -0.004 0.000 0.301 126 T C -0.522 174.141 174.700 -0.061 0.000 1.158 126 T CA 0.637 62.690 62.100 -0.078 0.000 1.007 126 T CB 1.421 70.215 68.868 -0.124 0.000 1.186 126 T HN 0.768 nan 8.240 nan 0.000 0.499 127 Q N 2.285 122.069 119.800 -0.027 0.000 2.352 127 Q HA 0.468 4.805 4.340 -0.004 0.000 0.260 127 Q C 1.654 177.671 176.000 0.028 0.000 0.976 127 Q CA 0.298 56.103 55.803 0.002 0.000 0.881 127 Q CB 0.059 28.806 28.738 0.016 0.000 1.235 127 Q HN 0.818 nan 8.270 nan 0.000 0.419 128 V N 2.006 121.960 119.914 0.067 0.000 2.250 128 V HA -0.381 3.737 4.120 -0.004 0.000 0.253 128 V C 2.781 178.981 176.094 0.177 0.000 1.065 128 V CA 3.047 65.448 62.300 0.167 0.000 1.039 128 V CB -1.282 30.671 31.823 0.217 0.000 0.647 128 V HN 1.094 nan 8.190 nan 0.000 0.446 129 A N 0.007 122.894 122.820 0.111 0.000 1.958 129 A HA -0.319 3.999 4.320 -0.004 0.000 0.221 129 A C 2.468 180.112 177.584 0.099 0.000 1.178 129 A CA 3.043 55.134 52.037 0.090 0.000 0.642 129 A CB -0.935 18.097 19.000 0.054 0.000 0.816 129 A HN 0.699 nan 8.150 nan 0.000 0.453 130 T N -3.538 111.076 114.554 0.100 0.000 3.054 130 T HA 0.060 4.407 4.350 -0.004 0.000 0.259 130 T C 1.578 176.405 174.700 0.211 0.000 1.092 130 T CA 1.136 63.315 62.100 0.132 0.000 1.121 130 T CB -0.255 68.689 68.868 0.126 0.000 0.912 130 T HN 0.063 nan 8.240 nan 0.000 0.489 131 V N 2.005 122.012 119.914 0.155 0.000 2.626 131 V HA -0.053 4.065 4.120 -0.004 0.000 0.252 131 V C 2.611 178.883 176.094 0.297 0.000 1.067 131 V CA 0.855 63.239 62.300 0.140 0.000 1.081 131 V CB -0.656 31.093 31.823 -0.123 0.000 0.686 131 V HN 0.456 nan 8.190 nan 0.000 0.468 132 I N 1.153 121.923 120.570 0.334 0.000 2.113 132 I HA -0.260 3.908 4.170 -0.004 0.000 0.242 132 I C 2.341 178.579 176.117 0.201 0.000 1.064 132 I CA 1.738 63.228 61.300 0.316 0.000 1.320 132 I CB -1.716 36.377 38.000 0.156 0.000 1.028 132 I HN 0.395 nan 8.210 nan 0.000 0.406 133 N N 0.610 119.349 118.700 0.065 0.000 2.036 133 N HA -0.233 4.504 4.740 -0.004 0.000 0.195 133 N C 1.971 177.393 175.510 -0.146 0.000 1.037 133 N CA 1.712 54.689 53.050 -0.122 0.000 0.855 133 N CB -0.816 37.460 38.487 -0.351 0.000 1.033 133 N HN 0.462 nan 8.380 nan 0.000 0.423 134 Y N -0.685 119.659 120.300 0.072 0.000 2.286 134 Y HA -0.077 4.471 4.550 -0.003 0.000 0.293 134 Y C 2.332 178.314 175.900 0.137 0.000 1.124 134 Y CA 0.582 58.721 58.100 0.065 0.000 1.178 134 Y CB -0.650 37.783 38.460 -0.046 0.000 1.010 134 Y HN 0.047 nan 8.280 nan 0.000 0.536 135 Y N 1.110 121.525 120.300 0.192 0.000 2.081 135 Y HA -0.333 4.215 4.550 -0.004 0.000 0.280 135 Y C 2.468 178.500 175.900 0.221 0.000 1.163 135 Y CA 2.316 60.512 58.100 0.159 0.000 1.135 135 Y CB -0.791 37.805 38.460 0.227 0.000 0.970 135 Y HN 0.048 nan 8.280 nan 0.000 0.498 136 T N -0.264 114.436 114.554 0.244 0.000 2.607 136 T HA -0.224 4.124 4.350 -0.004 0.000 0.267 136 T C 2.017 176.748 174.700 0.052 0.000 1.049 136 T CA 1.878 64.054 62.100 0.126 0.000 1.162 136 T CB -1.264 67.687 68.868 0.138 0.000 0.863 136 T HN 0.610 nan 8.240 nan 0.000 0.424 137 G N 0.444 109.281 108.800 0.062 0.000 2.442 137 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.219 137 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.219 137 G C 1.420 176.330 174.900 0.017 0.000 1.141 137 G CA 0.791 45.900 45.100 0.015 0.000 0.763 137 G HN 0.545 nan 8.290 nan 0.000 0.554 138 W N 0.882 122.130 121.300 -0.086 0.000 2.380 138 W HA -0.062 4.596 4.660 -0.004 0.000 0.317 138 W C 2.218 178.692 176.519 -0.076 0.000 1.196 138 W CA 1.371 58.683 57.345 -0.054 0.000 1.307 138 W CB -0.425 29.070 29.460 0.058 0.000 1.157 138 W HN 0.141 nan 8.180 nan 0.000 0.483 139 M N 1.460 121.195 119.600 0.226 0.000 2.202 139 M HA -0.223 4.255 4.480 -0.004 0.000 0.262 139 M C 2.505 178.839 176.300 0.056 0.000 1.063 139 M CA 2.460 57.833 55.300 0.122 0.000 1.097 139 M CB -2.163 30.351 32.600 -0.143 0.000 1.382 139 M HN 0.338 nan 8.290 nan 0.000 0.413 140 Q N 0.415 120.204 119.800 -0.019 0.000 2.079 140 Q HA -0.148 4.190 4.340 -0.004 0.000 0.200 140 Q C 2.310 178.223 176.000 -0.145 0.000 0.974 140 Q CA 2.322 58.090 55.803 -0.058 0.000 0.840 140 Q CB -1.010 27.690 28.738 -0.064 0.000 0.898 140 Q HN 0.518 nan 8.270 nan 0.000 0.430 141 K N -1.446 118.765 120.400 -0.315 0.000 2.116 141 K HA 0.008 4.326 4.320 -0.004 0.000 0.203 141 K C -0.224 176.002 176.600 -0.622 0.000 1.052 141 K CA 0.695 56.619 56.287 -0.606 0.000 0.952 141 K CB 0.095 31.970 32.500 -1.043 0.000 0.729 141 K HN 0.817 nan 8.250 nan 0.000 0.446 142 W N 1.056 122.277 121.300 -0.131 0.000 2.423 142 W HA 0.361 5.019 4.660 -0.003 0.000 0.286 142 W C -2.568 174.018 176.519 0.112 0.000 1.001 142 W CA -2.415 54.878 57.345 -0.087 0.000 1.643 142 W CB 1.085 30.415 29.460 -0.215 0.000 1.593 142 W HN 0.148 nan 8.180 nan 0.000 0.403 143 P HA -0.053 nan 4.420 nan 0.000 0.229 143 P C 0.788 178.252 177.300 0.274 0.000 1.160 143 P CA 1.391 64.655 63.100 0.274 0.000 0.777 143 P CB 0.608 32.395 31.700 0.145 0.000 0.814 144 T N -4.492 110.072 114.554 0.017 0.000 2.887 144 T HA 0.439 4.787 4.350 -0.004 0.000 0.292 144 T C 1.141 175.369 174.700 -0.785 0.000 1.087 144 T CA -0.837 61.077 62.100 -0.311 0.000 1.009 144 T CB 0.978 69.783 68.868 -0.105 0.000 1.203 144 T HN -0.232 nan 8.240 nan 0.000 0.518 145 L N 0.406 121.137 121.223 -0.819 0.000 1.990 145 L HA -0.207 4.131 4.340 -0.004 0.000 0.213 145 L C 3.019 179.720 176.870 -0.281 0.000 1.072 145 L CA 1.659 56.172 54.840 -0.545 0.000 0.755 145 L CB -0.816 41.143 42.059 -0.166 0.000 0.889 145 L HN 0.696 nan 8.230 nan 0.000 0.432 146 Q N 0.063 119.760 119.800 -0.172 0.000 2.096 146 Q HA -0.247 4.091 4.340 -0.004 0.000 0.208 146 Q C 1.953 177.892 176.000 -0.101 0.000 0.993 146 Q CA 2.088 57.832 55.803 -0.098 0.000 0.862 146 Q CB -0.441 28.267 28.738 -0.050 0.000 0.915 146 Q HN 0.500 nan 8.270 nan 0.000 0.416 147 D N -0.334 120.015 120.400 -0.086 0.000 2.097 147 D HA -0.134 4.504 4.640 -0.004 0.000 0.195 147 D C 1.870 178.072 176.300 -0.163 0.000 0.989 147 D CA 0.759 54.765 54.000 0.010 0.000 0.827 147 D CB -0.264 40.637 40.800 0.168 0.000 0.966 147 D HN 0.139 nan 8.370 nan 0.000 0.456 148 L N 1.439 122.476 121.223 -0.311 0.000 2.046 148 L HA -0.081 4.257 4.340 -0.004 0.000 0.208 148 L C 2.250 178.851 176.870 -0.449 0.000 1.077 148 L CA 1.685 56.154 54.840 -0.619 0.000 0.747 148 L CB -0.963 40.913 42.059 -0.305 0.000 0.896 148 L HN -0.031 nan 8.230 nan 0.000 0.432 149 A N -0.986 121.680 122.820 -0.256 0.000 1.948 149 A HA -0.226 4.092 4.320 -0.004 0.000 0.220 149 A C 2.120 179.605 177.584 -0.164 0.000 1.177 149 A CA 2.131 54.066 52.037 -0.169 0.000 0.636 149 A CB -0.994 17.948 19.000 -0.098 0.000 0.815 149 A HN 0.664 nan 8.150 nan 0.000 0.449 150 S N -1.239 114.365 115.700 -0.160 0.000 2.582 150 S HA 0.649 5.117 4.470 -0.004 0.000 0.234 150 S C 0.539 175.068 174.600 -0.119 0.000 0.961 150 S CA 0.065 58.199 58.200 -0.109 0.000 0.953 150 S CB -0.343 62.826 63.200 -0.052 0.000 0.800 150 S HN 0.791 nan 8.310 nan 0.000 0.471 151 A N 2.179 124.846 122.820 -0.255 0.000 2.304 151 A HA 0.708 5.026 4.320 -0.004 0.000 0.271 151 A C 0.650 178.132 177.584 -0.169 0.000 1.091 151 A CA -0.417 51.479 52.037 -0.236 0.000 0.812 151 A CB 0.392 18.932 19.000 -0.768 0.000 1.056 151 A HN 0.630 nan 8.150 nan 0.000 0.489 152 S N 1.370 117.030 115.700 -0.067 0.000 2.652 152 S HA 0.362 4.830 4.470 -0.004 0.000 0.270 152 S C 1.322 175.880 174.600 -0.069 0.000 1.243 152 S CA -0.204 57.965 58.200 -0.052 0.000 0.999 152 S CB 0.643 63.841 63.200 -0.003 0.000 0.973 152 S HN 1.217 nan 8.310 nan 0.000 0.544 153 L N -0.384 120.805 121.223 -0.057 0.000 2.042 153 L HA -0.050 4.288 4.340 -0.004 0.000 0.210 153 L C 1.915 178.781 176.870 -0.007 0.000 1.076 153 L CA 2.000 56.810 54.840 -0.051 0.000 0.749 153 L CB -2.773 39.262 42.059 -0.039 0.000 0.893 153 L HN 0.684 nan 8.230 nan 0.000 0.432 154 E N 0.641 120.850 120.200 0.015 0.000 2.038 154 E HA -0.229 4.119 4.350 -0.004 0.000 0.195 154 E C 2.164 178.816 176.600 0.087 0.000 1.000 154 E CA 1.577 58.005 56.400 0.046 0.000 0.803 154 E CB -0.538 29.186 29.700 0.040 0.000 0.750 154 E HN 0.734 nan 8.360 nan 0.000 0.448 155 E N -0.047 120.216 120.200 0.106 0.000 2.097 155 E HA -0.175 4.173 4.350 -0.004 0.000 0.196 155 E C 2.289 179.067 176.600 0.297 0.000 1.000 155 E CA 1.503 58.030 56.400 0.210 0.000 0.804 155 E CB -0.290 29.597 29.700 0.312 0.000 0.740 155 E HN 0.204 nan 8.360 nan 0.000 0.454 156 V N 2.134 122.132 119.914 0.141 0.000 2.392 156 V HA -0.266 3.852 4.120 -0.004 0.000 0.249 156 V C 1.771 178.038 176.094 0.288 0.000 1.059 156 V CA 1.719 64.099 62.300 0.132 0.000 1.051 156 V CB -0.533 31.240 31.823 -0.083 0.000 0.658 156 V HN 0.280 nan 8.190 nan 0.000 0.455 157 N N 0.043 118.858 118.700 0.193 0.000 2.244 157 N HA -0.154 4.583 4.740 -0.004 0.000 0.183 157 N C 1.924 177.592 175.510 0.263 0.000 1.016 157 N CA 1.181 54.361 53.050 0.217 0.000 0.866 157 N CB -0.283 38.278 38.487 0.123 0.000 0.980 157 N HN 0.606 nan 8.380 nan 0.000 0.430 158 Q N -0.156 119.780 119.800 0.226 0.000 2.119 158 Q HA 0.063 4.400 4.340 -0.004 0.000 0.201 158 Q C 1.492 177.639 176.000 0.245 0.000 0.972 158 Q CA 0.613 56.533 55.803 0.195 0.000 0.847 158 Q CB 0.144 28.965 28.738 0.138 0.000 0.903 158 Q HN 0.250 nan 8.270 nan 0.000 0.433 159 L N -0.765 120.655 121.223 0.328 0.000 2.418 159 L HA -0.064 4.274 4.340 -0.004 0.000 0.218 159 L C 1.681 178.864 176.870 0.521 0.000 1.125 159 L CA 0.902 55.979 54.840 0.395 0.000 0.835 159 L CB -0.638 41.631 42.059 0.350 0.000 0.953 159 L HN 0.555 nan 8.230 nan 0.000 0.454 160 W N 1.228 122.714 121.300 0.310 0.000 2.812 160 W HA 0.166 4.824 4.660 -0.003 0.000 0.263 160 W C 0.854 177.375 176.519 0.004 0.000 1.284 160 W CA 0.213 57.662 57.345 0.173 0.000 1.430 160 W CB 0.395 29.966 29.460 0.184 0.000 1.088 160 W HN 0.003 nan 8.180 nan 0.000 0.623 161 A N 1.226 124.174 122.820 0.213 0.000 2.553 161 A HA 0.318 4.636 4.320 -0.004 0.000 0.258 161 A C 1.207 178.767 177.584 -0.040 0.000 1.069 161 A CA 1.723 53.830 52.037 0.116 0.000 0.767 161 A CB -0.801 18.289 19.000 0.149 0.000 0.997 161 A HN 0.905 nan 8.150 nan 0.000 0.512 162 G N 1.274 110.005 108.800 -0.115 0.000 2.278 162 G HA2 -0.187 3.771 3.960 -0.004 0.000 0.210 162 G HA3 -0.187 3.771 3.960 -0.004 0.000 0.210 162 G C 0.678 175.327 174.900 -0.419 0.000 1.000 162 G CA 0.194 45.186 45.100 -0.179 0.000 0.635 162 G HN 0.638 nan 8.290 nan 0.000 0.495 163 L N 0.949 121.731 121.223 -0.735 0.000 2.291 163 L HA 0.334 4.672 4.340 -0.004 0.000 0.214 163 L C 2.477 179.169 176.870 -0.297 0.000 1.120 163 L CA 2.852 57.220 54.840 -0.787 0.000 0.799 163 L CB -1.320 39.797 42.059 -1.571 0.000 0.925 163 L HN 1.402 nan 8.230 nan 0.000 0.446 164 G N -2.398 106.354 108.800 -0.079 0.000 2.905 164 G HA2 -0.240 3.717 3.960 -0.004 0.000 0.199 164 G HA3 -0.240 3.717 3.960 -0.004 0.000 0.199 164 G C 0.302 175.301 174.900 0.166 0.000 1.370 164 G CA 0.110 45.246 45.100 0.059 0.000 0.966 164 G HN 0.340 nan 8.290 nan 0.000 0.522 165 Y N 0.004 120.476 120.300 0.285 0.000 2.842 165 Y HA 0.632 5.180 4.550 -0.004 0.000 0.334 165 Y C 1.574 177.564 175.900 0.150 0.000 1.019 165 Y CA -0.058 58.154 58.100 0.187 0.000 1.258 165 Y CB -1.155 37.375 38.460 0.117 0.000 1.106 165 Y HN 1.576 nan 8.280 nan 0.000 0.545 166 Y N 0.447 120.803 120.300 0.093 0.000 2.215 166 Y HA -0.273 4.275 4.550 -0.004 0.000 0.282 166 Y C 2.494 178.183 175.900 -0.353 0.000 1.207 166 Y CA 2.838 60.844 58.100 -0.156 0.000 1.196 166 Y CB -1.377 37.069 38.460 -0.024 0.000 0.969 166 Y HN 1.037 nan 8.280 nan 0.000 0.528 167 S N 0.914 116.499 115.700 -0.191 0.000 2.368 167 S HA -0.283 4.185 4.470 -0.004 0.000 0.225 167 S C 1.909 176.350 174.600 -0.264 0.000 1.030 167 S CA 1.476 59.565 58.200 -0.184 0.000 0.999 167 S CB -0.752 62.396 63.200 -0.088 0.000 0.844 167 S HN 0.864 nan 8.310 nan 0.000 0.459 168 R N 1.364 121.698 120.500 -0.276 0.000 2.152 168 R HA 0.070 4.408 4.340 -0.004 0.000 0.232 168 R C 2.360 178.280 176.300 -0.633 0.000 1.117 168 R CA 1.301 57.230 56.100 -0.285 0.000 0.981 168 R CB -1.205 29.053 30.300 -0.070 0.000 0.870 168 R HN 0.496 nan 8.270 nan 0.000 0.451 169 G N 0.783 108.833 108.800 -1.251 0.000 2.396 169 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.214 169 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.214 169 G C 1.984 176.534 174.900 -0.583 0.000 1.166 169 G CA 0.838 45.049 45.100 -1.482 0.000 0.793 169 G HN 0.468 nan 8.290 nan 0.000 0.533 170 R N 0.776 121.010 120.500 -0.445 0.000 2.081 170 R HA 0.074 4.412 4.340 -0.004 0.000 0.235 170 R C 2.394 178.587 176.300 -0.178 0.000 1.131 170 R CA 1.903 57.860 56.100 -0.237 0.000 0.960 170 R CB -1.012 29.182 30.300 -0.178 0.000 0.856 170 R HN 0.514 nan 8.270 nan 0.000 0.436 171 R N -0.087 120.306 120.500 -0.177 0.000 2.115 171 R HA -0.029 4.309 4.340 -0.004 0.000 0.230 171 R C 2.208 178.478 176.300 -0.050 0.000 1.111 171 R CA 1.523 57.574 56.100 -0.083 0.000 0.976 171 R CB -0.419 29.850 30.300 -0.052 0.000 0.870 171 R HN 0.387 nan 8.270 nan 0.000 0.445 172 L N 1.271 122.399 121.223 -0.158 0.000 2.017 172 L HA -0.168 4.170 4.340 -0.004 0.000 0.208 172 L C 2.360 179.092 176.870 -0.231 0.000 1.073 172 L CA 2.015 56.699 54.840 -0.260 0.000 0.745 172 L CB -0.846 41.001 42.059 -0.353 0.000 0.894 172 L HN 0.365 nan 8.230 nan 0.000 0.432 173 Q N -0.334 119.376 119.800 -0.151 0.000 2.046 173 Q HA -0.252 4.085 4.340 -0.004 0.000 0.200 173 Q C 2.027 177.974 176.000 -0.089 0.000 0.975 173 Q CA 1.999 57.717 55.803 -0.143 0.000 0.836 173 Q CB -0.232 28.393 28.738 -0.187 0.000 0.896 173 Q HN 0.814 nan 8.270 nan 0.000 0.428 174 E N -1.036 119.132 120.200 -0.054 0.000 2.204 174 E HA -0.124 4.224 4.350 -0.004 0.000 0.194 174 E C 1.827 178.468 176.600 0.068 0.000 0.989 174 E CA 1.089 57.484 56.400 -0.008 0.000 0.824 174 E CB -0.355 29.340 29.700 -0.008 0.000 0.756 174 E HN 0.430 nan 8.360 nan 0.000 0.477 175 G N 1.408 110.290 108.800 0.136 0.000 2.402 175 G HA2 -0.193 3.765 3.960 -0.004 0.000 0.216 175 G HA3 -0.193 3.765 3.960 -0.004 0.000 0.216 175 G C 1.780 176.913 174.900 0.388 0.000 1.162 175 G CA 0.929 46.249 45.100 0.367 0.000 0.777 175 G HN 0.431 nan 8.290 nan 0.000 0.539 176 A N 0.211 123.132 122.820 0.168 0.000 1.933 176 A HA -0.039 4.279 4.320 -0.004 0.000 0.218 176 A C 2.462 180.095 177.584 0.081 0.000 1.175 176 A CA 2.215 54.327 52.037 0.124 0.000 0.628 176 A CB -0.552 18.422 19.000 -0.044 0.000 0.814 176 A HN 0.307 nan 8.150 nan 0.000 0.444 177 R N 0.062 120.581 120.500 0.032 0.000 2.075 177 R HA -0.080 4.257 4.340 -0.004 0.000 0.232 177 R C 2.329 178.655 176.300 0.045 0.000 1.126 177 R CA 2.022 58.128 56.100 0.010 0.000 0.963 177 R CB -0.939 29.350 30.300 -0.018 0.000 0.858 177 R HN 0.757 nan 8.270 nan 0.000 0.435 178 K N -0.186 120.259 120.400 0.075 0.000 2.032 178 K HA -0.095 4.223 4.320 -0.004 0.000 0.209 178 K C 2.040 178.692 176.600 0.086 0.000 1.048 178 K CA 2.006 58.338 56.287 0.076 0.000 0.927 178 K CB -0.396 32.157 32.500 0.088 0.000 0.712 178 K HN 0.281 nan 8.250 nan 0.000 0.441 179 V N 0.733 120.725 119.914 0.131 0.000 2.407 179 V HA -0.214 3.904 4.120 -0.004 0.000 0.248 179 V C 2.279 178.429 176.094 0.094 0.000 1.055 179 V CA 1.442 63.819 62.300 0.128 0.000 1.049 179 V CB -0.042 31.899 31.823 0.197 0.000 0.662 179 V HN 0.179 nan 8.190 nan 0.000 0.455 180 V N -0.283 119.675 119.914 0.073 0.000 2.346 180 V HA -0.170 3.948 4.120 -0.004 0.000 0.244 180 V C 2.265 178.378 176.094 0.033 0.000 1.037 180 V CA 1.863 64.189 62.300 0.043 0.000 1.029 180 V CB -0.476 31.355 31.823 0.013 0.000 0.663 180 V HN 0.589 nan 8.190 nan 0.000 0.454 181 E N -0.540 119.676 120.200 0.028 0.000 2.318 181 E HA -0.069 4.278 4.350 -0.004 0.000 0.193 181 E C 1.857 178.470 176.600 0.021 0.000 0.998 181 E CA 0.679 57.090 56.400 0.018 0.000 0.859 181 E CB 0.170 29.877 29.700 0.011 0.000 0.812 181 E HN 0.662 nan 8.360 nan 0.000 0.492 182 E N -0.214 120.004 120.200 0.030 0.000 2.434 182 E HA 0.133 4.481 4.350 -0.004 0.000 0.207 182 E C 1.157 177.774 176.600 0.028 0.000 0.929 182 E CA 0.140 56.555 56.400 0.025 0.000 1.001 182 E CB 0.723 30.438 29.700 0.026 0.000 1.016 182 E HN 0.116 nan 8.360 nan 0.000 0.502 183 L N -0.388 120.861 121.223 0.043 0.000 3.069 183 L HA 0.364 4.702 4.340 -0.004 0.000 0.271 183 L C 0.954 177.864 176.870 0.066 0.000 1.201 183 L CA 0.083 54.954 54.840 0.052 0.000 1.015 183 L CB 0.943 43.045 42.059 0.072 0.000 1.371 183 L HN 0.207 nan 8.230 nan 0.000 0.574 184 G N 0.458 109.289 108.800 0.052 0.000 2.155 184 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.257 184 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.257 184 G C 1.017 175.965 174.900 0.080 0.000 0.983 184 G CA 0.336 45.467 45.100 0.052 0.000 0.676 184 G HN 0.731 nan 8.290 nan 0.000 0.528 185 G N -1.700 107.156 108.800 0.093 0.000 2.176 185 G HA2 -0.202 3.756 3.960 -0.004 0.000 0.253 185 G HA3 -0.202 3.756 3.960 -0.004 0.000 0.253 185 G C 0.132 175.113 174.900 0.134 0.000 0.979 185 G CA 1.124 46.282 45.100 0.097 0.000 0.641 185 G HN 1.867 nan 8.290 nan 0.000 0.530 186 H N 1.233 120.330 119.070 0.044 0.000 2.652 186 H HA 0.636 5.190 4.556 -0.003 0.000 0.298 186 H C 0.986 176.342 175.328 0.047 0.000 1.076 186 H CA -0.756 55.314 56.048 0.036 0.000 1.360 186 H CB 0.271 30.033 29.762 0.000 0.000 1.421 186 H HN 0.089 nan 8.280 nan 0.000 0.464 187 M N 6.737 126.289 119.600 -0.080 0.000 2.238 187 M HA 0.132 4.610 4.480 -0.004 0.000 0.350 187 M C -2.116 174.142 176.300 -0.070 0.000 1.321 187 M CA -2.043 53.274 55.300 0.028 0.000 1.097 187 M CB 0.355 33.089 32.600 0.222 0.000 1.713 187 M HN 0.552 nan 8.290 nan 0.000 0.455 188 P HA -0.005 nan 4.420 nan 0.000 0.264 188 P C 0.410 177.623 177.300 -0.145 0.000 1.183 188 P CA 0.128 63.207 63.100 -0.035 0.000 0.763 188 P CB 0.425 32.110 31.700 -0.026 0.000 0.807 189 R N 0.617 120.965 120.500 -0.253 0.000 2.297 189 R HA 0.094 4.432 4.340 -0.004 0.000 0.197 189 R C 0.844 177.036 176.300 -0.179 0.000 0.943 189 R CA 0.655 56.433 56.100 -0.536 0.000 1.038 189 R CB -0.541 29.477 30.300 -0.469 0.000 0.957 189 R HN 0.582 nan 8.270 nan 0.000 0.484 190 T N -4.807 109.724 114.554 -0.039 0.000 2.916 190 T HA 0.612 4.960 4.350 -0.004 0.000 0.292 190 T C 1.176 175.899 174.700 0.037 0.000 1.055 190 T CA -0.269 61.846 62.100 0.025 0.000 1.009 190 T CB 2.341 71.207 68.868 -0.004 0.000 1.118 190 T HN -0.067 nan 8.240 nan 0.000 0.497 191 A N 1.412 124.257 122.820 0.040 0.000 1.884 191 A HA -0.189 4.129 4.320 -0.004 0.000 0.219 191 A C 2.186 179.759 177.584 -0.018 0.000 1.197 191 A CA 2.407 54.450 52.037 0.010 0.000 0.637 191 A CB -1.345 17.663 19.000 0.012 0.000 0.827 191 A HN 1.103 nan 8.150 nan 0.000 0.450 192 E N -1.528 118.661 120.200 -0.019 0.000 2.118 192 E HA -0.179 4.169 4.350 -0.004 0.000 0.195 192 E C 1.875 178.454 176.600 -0.035 0.000 0.992 192 E CA 1.785 58.166 56.400 -0.033 0.000 0.804 192 E CB -0.759 28.924 29.700 -0.030 0.000 0.741 192 E HN 0.394 nan 8.360 nan 0.000 0.458 193 T N 0.497 115.034 114.554 -0.029 0.000 2.777 193 T HA -0.010 4.338 4.350 -0.004 0.000 0.266 193 T C 1.716 176.389 174.700 -0.045 0.000 1.040 193 T CA 1.206 63.287 62.100 -0.032 0.000 1.141 193 T CB -0.202 68.649 68.868 -0.028 0.000 0.868 193 T HN 0.161 nan 8.240 nan 0.000 0.444 194 L N 0.795 121.988 121.223 -0.051 0.000 2.191 194 L HA -0.090 4.248 4.340 -0.004 0.000 0.212 194 L C 2.685 179.486 176.870 -0.115 0.000 1.103 194 L CA 1.344 56.124 54.840 -0.099 0.000 0.769 194 L CB -0.370 41.629 42.059 -0.101 0.000 0.908 194 L HN 0.363 nan 8.230 nan 0.000 0.438 195 Q N -0.336 119.417 119.800 -0.078 0.000 2.212 195 Q HA -0.193 4.145 4.340 -0.004 0.000 0.199 195 Q C 2.213 178.181 176.000 -0.052 0.000 0.950 195 Q CA 0.851 56.613 55.803 -0.067 0.000 0.863 195 Q CB 0.118 28.819 28.738 -0.062 0.000 0.944 195 Q HN 0.450 nan 8.270 nan 0.000 0.465 196 Q N -0.163 119.609 119.800 -0.046 0.000 2.123 196 Q HA -0.085 4.253 4.340 -0.004 0.000 0.199 196 Q C 1.675 177.658 176.000 -0.028 0.000 0.966 196 Q CA 1.044 56.826 55.803 -0.034 0.000 0.845 196 Q CB 0.236 28.956 28.738 -0.031 0.000 0.907 196 Q HN 0.468 nan 8.270 nan 0.000 0.439 197 L N -0.073 121.129 121.223 -0.034 0.000 2.425 197 L HA 0.200 4.538 4.340 -0.004 0.000 0.215 197 L C 0.406 177.268 176.870 -0.015 0.000 1.065 197 L CA -0.095 54.733 54.840 -0.021 0.000 0.842 197 L CB 0.403 42.451 42.059 -0.019 0.000 1.033 197 L HN 0.082 nan 8.230 nan 0.000 0.474 198 L N 2.614 123.809 121.223 -0.047 0.000 2.265 198 L HA 0.325 4.662 4.340 -0.004 0.000 0.288 198 L C -2.134 174.751 176.870 0.026 0.000 1.058 198 L CA -1.933 52.890 54.840 -0.029 0.000 0.809 198 L CB 0.719 42.647 42.059 -0.218 0.000 1.179 198 L HN -0.165 nan 8.230 nan 0.000 0.429 199 P HA 0.071 nan 4.420 nan 0.000 0.271 199 P C 0.778 178.144 177.300 0.110 0.000 1.216 199 P CA 0.335 63.483 63.100 0.080 0.000 0.771 199 P CB 1.206 32.953 31.700 0.078 0.000 0.864 200 G N 1.837 110.681 108.800 0.073 0.000 2.168 200 G HA2 -0.225 3.733 3.960 -0.004 0.000 0.263 200 G HA3 -0.225 3.733 3.960 -0.004 0.000 0.263 200 G C 0.028 174.992 174.900 0.107 0.000 0.977 200 G CA -0.018 45.133 45.100 0.085 0.000 0.659 200 G HN 0.536 nan 8.290 nan 0.000 0.533 201 V N 1.724 121.682 119.914 0.073 0.000 2.304 201 V HA 0.609 4.727 4.120 -0.004 0.000 0.262 201 V C 1.382 177.484 176.094 0.014 0.000 1.061 201 V CA 0.098 62.417 62.300 0.030 0.000 0.872 201 V CB 0.592 32.355 31.823 -0.100 0.000 1.077 201 V HN 0.605 nan 8.190 nan 0.000 0.480 202 G N 3.612 112.444 108.800 0.054 0.000 2.516 202 G HA2 0.207 4.165 3.960 -0.004 0.000 0.276 202 G HA3 0.207 4.165 3.960 -0.004 0.000 0.276 202 G C 0.845 175.765 174.900 0.034 0.000 1.390 202 G CA -0.251 44.874 45.100 0.043 0.000 1.050 202 G HN 0.648 nan 8.290 nan 0.000 0.519 203 R N -1.655 118.845 120.500 0.000 0.000 2.091 203 R HA -0.173 4.164 4.340 -0.004 0.000 0.238 203 R C 2.140 178.514 176.300 0.124 0.000 1.136 203 R CA 1.897 57.960 56.100 -0.062 0.000 0.959 203 R CB -0.621 29.469 30.300 -0.350 0.000 0.856 203 R HN 0.635 nan 8.270 nan 0.000 0.437 204 Y N 0.917 121.327 120.300 0.184 0.000 2.089 204 Y HA -0.201 4.347 4.550 -0.004 0.000 0.282 204 Y C 2.214 178.204 175.900 0.151 0.000 1.139 204 Y CA 2.481 60.757 58.100 0.294 0.000 1.123 204 Y CB -0.577 38.042 38.460 0.265 0.000 0.980 204 Y HN 0.062 nan 8.280 nan 0.000 0.493 205 T N 0.948 115.604 114.554 0.171 0.000 2.720 205 T HA -0.236 4.111 4.350 -0.004 0.000 0.268 205 T C 2.094 176.734 174.700 -0.100 0.000 1.037 205 T CA 1.498 63.618 62.100 0.033 0.000 1.144 205 T CB -0.910 68.036 68.868 0.130 0.000 0.864 205 T HN 0.519 nan 8.240 nan 0.000 0.444 206 A N 1.527 124.302 122.820 -0.074 0.000 1.883 206 A HA 0.040 4.358 4.320 -0.004 0.000 0.217 206 A C 2.665 180.198 177.584 -0.085 0.000 1.186 206 A CA 1.981 53.960 52.037 -0.096 0.000 0.624 206 A CB -1.428 17.531 19.000 -0.068 0.000 0.822 206 A HN 0.527 nan 8.150 nan 0.000 0.444 207 G N -0.912 107.844 108.800 -0.074 0.000 2.422 207 G HA2 0.064 4.022 3.960 -0.004 0.000 0.218 207 G HA3 0.064 4.022 3.960 -0.004 0.000 0.218 207 G C 1.689 176.503 174.900 -0.145 0.000 1.140 207 G CA 1.350 46.417 45.100 -0.055 0.000 0.775 207 G HN 0.803 nan 8.290 nan 0.000 0.545 208 A N 0.758 123.404 122.820 -0.290 0.000 1.898 208 A HA 0.092 4.409 4.320 -0.004 0.000 0.216 208 A C 2.378 179.866 177.584 -0.160 0.000 1.181 208 A CA 1.162 53.037 52.037 -0.271 0.000 0.620 208 A CB -0.308 18.479 19.000 -0.354 0.000 0.819 208 A HN 0.364 nan 8.150 nan 0.000 0.442 209 I N -0.322 120.154 120.570 -0.158 0.000 2.202 209 I HA -0.245 3.923 4.170 -0.004 0.000 0.242 209 I C 2.975 178.936 176.117 -0.260 0.000 1.091 209 I CA 1.044 62.227 61.300 -0.195 0.000 1.368 209 I CB -0.340 37.546 38.000 -0.189 0.000 1.058 209 I HN 0.347 nan 8.210 nan 0.000 0.410 210 A N 0.716 123.477 122.820 -0.098 0.000 1.902 210 A HA -0.214 4.104 4.320 -0.004 0.000 0.217 210 A C 2.507 180.098 177.584 0.012 0.000 1.181 210 A CA 2.301 54.374 52.037 0.060 0.000 0.623 210 A CB -0.771 18.293 19.000 0.106 0.000 0.818 210 A HN 0.529 nan 8.150 nan 0.000 0.443 211 S N -0.281 115.401 115.700 -0.031 0.000 2.348 211 S HA -0.018 4.450 4.470 -0.004 0.000 0.219 211 S C 1.916 176.493 174.600 -0.038 0.000 1.033 211 S CA 1.163 59.355 58.200 -0.013 0.000 0.974 211 S CB -0.732 62.463 63.200 -0.008 0.000 0.868 211 S HN 0.385 nan 8.310 nan 0.000 0.459 212 I N 2.268 122.793 120.570 -0.076 0.000 2.179 212 I HA -0.120 4.048 4.170 -0.004 0.000 0.242 212 I C 2.982 179.032 176.117 -0.112 0.000 1.088 212 I CA 1.424 62.684 61.300 -0.066 0.000 1.357 212 I CB -0.424 37.545 38.000 -0.052 0.000 1.051 212 I HN 0.478 nan 8.210 nan 0.000 0.409 213 A N -0.191 122.465 122.820 -0.273 0.000 1.911 213 A HA 0.014 4.332 4.320 -0.004 0.000 0.212 213 A C 1.861 179.222 177.584 -0.372 0.000 1.189 213 A CA 0.991 52.758 52.037 -0.450 0.000 0.639 213 A CB -0.609 17.862 19.000 -0.882 0.000 0.839 213 A HN 0.408 nan 8.150 nan 0.000 0.449 214 F N -1.134 118.827 119.950 0.018 0.000 2.721 214 F HA 0.373 4.898 4.527 -0.004 0.000 0.301 214 F C 1.770 177.578 175.800 0.014 0.000 1.096 214 F CA 0.413 58.421 58.000 0.012 0.000 1.308 214 F CB 0.510 39.510 39.000 -0.001 0.000 1.086 214 F HN 0.359 nan 8.300 nan 0.000 0.587 215 G N 1.354 110.228 108.800 0.124 0.000 2.148 215 G HA2 -0.333 3.625 3.960 -0.004 0.000 0.254 215 G HA3 -0.333 3.625 3.960 -0.004 0.000 0.254 215 G C 0.142 175.090 174.900 0.080 0.000 0.981 215 G CA 0.090 45.242 45.100 0.087 0.000 0.670 215 G HN 0.436 nan 8.290 nan 0.000 0.528 216 Q N 0.205 120.066 119.800 0.101 0.000 2.332 216 Q HA 0.576 4.914 4.340 -0.004 0.000 0.263 216 Q C 0.858 176.880 176.000 0.036 0.000 0.979 216 Q CA 0.205 56.052 55.803 0.073 0.000 0.885 216 Q CB 0.671 29.465 28.738 0.093 0.000 1.218 216 Q HN 0.891 nan 8.270 nan 0.000 0.405 217 A N 4.211 127.041 122.820 0.016 0.000 3.063 217 A HA 0.168 4.486 4.320 -0.004 0.000 0.263 217 A C -0.085 177.493 177.584 -0.010 0.000 1.736 217 A CA 0.058 52.087 52.037 -0.013 0.000 1.408 217 A CB -0.366 18.616 19.000 -0.030 0.000 1.108 217 A HN 0.575 nan 8.150 nan 0.000 0.621 218 T N 0.587 115.146 114.554 0.008 0.000 2.809 218 T HA 0.578 4.926 4.350 -0.004 0.000 0.284 218 T C 0.418 175.145 174.700 0.045 0.000 0.992 218 T CA 0.195 62.316 62.100 0.034 0.000 0.957 218 T CB 0.805 69.705 68.868 0.053 0.000 0.942 218 T HN 0.663 nan 8.240 nan 0.000 0.439 219 G N 2.587 111.421 108.800 0.057 0.000 2.539 219 G HA2 0.578 4.536 3.960 -0.004 0.000 0.258 219 G HA3 0.578 4.536 3.960 -0.004 0.000 0.258 219 G C -0.963 173.978 174.900 0.069 0.000 1.202 219 G CA -0.373 44.756 45.100 0.048 0.000 0.851 219 G HN 0.800 nan 8.290 nan 0.000 0.556 220 V N 0.541 120.409 119.914 -0.077 0.000 2.841 220 V HA 0.493 4.611 4.120 -0.004 0.000 0.310 220 V C -0.638 175.188 176.094 -0.447 0.000 1.090 220 V CA -0.570 61.580 62.300 -0.250 0.000 0.930 220 V CB 2.351 34.094 31.823 -0.132 0.000 1.014 220 V HN 0.567 nan 8.190 nan 0.000 0.425 221 V N 4.952 124.318 119.914 -0.914 0.000 2.444 221 V HA 0.544 4.662 4.120 -0.004 0.000 0.294 221 V C -0.570 175.392 176.094 -0.221 0.000 1.022 221 V CA -0.577 61.351 62.300 -0.621 0.000 0.850 221 V CB 1.691 32.898 31.823 -1.026 0.000 0.992 221 V HN 1.040 nan 8.190 nan 0.000 0.426 222 D N 3.711 124.039 120.400 -0.119 0.000 2.666 222 D HA 0.379 5.017 4.640 -0.004 0.000 0.252 222 D C 1.394 177.620 176.300 -0.123 0.000 1.143 222 D CA 0.093 53.973 54.000 -0.201 0.000 1.096 222 D CB 1.166 41.755 40.800 -0.353 0.000 1.260 222 D HN 0.411 nan 8.370 nan 0.000 0.633 223 G N -0.388 108.344 108.800 -0.114 0.000 2.440 223 G HA2 -0.289 3.669 3.960 -0.004 0.000 0.218 223 G HA3 -0.289 3.669 3.960 -0.004 0.000 0.218 223 G C 1.238 176.108 174.900 -0.049 0.000 1.154 223 G CA 0.637 45.698 45.100 -0.066 0.000 0.767 223 G HN 0.478 nan 8.290 nan 0.000 0.552 224 N N 0.354 119.027 118.700 -0.046 0.000 2.142 224 N HA -0.092 4.646 4.740 -0.004 0.000 0.186 224 N C 2.328 177.821 175.510 -0.028 0.000 1.023 224 N CA 1.250 54.285 53.050 -0.024 0.000 0.852 224 N CB -0.383 38.102 38.487 -0.004 0.000 0.998 224 N HN 0.202 nan 8.380 nan 0.000 0.424 225 V N 1.689 121.578 119.914 -0.042 0.000 2.515 225 V HA -0.105 4.013 4.120 -0.004 0.000 0.250 225 V C 2.430 178.489 176.094 -0.058 0.000 1.058 225 V CA 1.463 63.733 62.300 -0.051 0.000 1.064 225 V CB -0.803 30.976 31.823 -0.073 0.000 0.675 225 V HN 0.253 nan 8.190 nan 0.000 0.461 226 A N 0.415 123.194 122.820 -0.068 0.000 1.898 226 A HA -0.239 4.079 4.320 -0.004 0.000 0.216 226 A C 2.391 179.960 177.584 -0.025 0.000 1.181 226 A CA 2.003 54.008 52.037 -0.055 0.000 0.620 226 A CB -0.521 18.451 19.000 -0.047 0.000 0.819 226 A HN 0.494 nan 8.150 nan 0.000 0.442 227 R N -0.320 120.167 120.500 -0.020 0.000 2.080 227 R HA -0.116 4.222 4.340 -0.004 0.000 0.236 227 R C 1.959 178.257 176.300 -0.003 0.000 1.137 227 R CA 1.989 58.083 56.100 -0.010 0.000 0.943 227 R CB -0.575 29.718 30.300 -0.011 0.000 0.846 227 R HN 0.261 nan 8.270 nan 0.000 0.431 228 V N 1.539 121.451 119.914 -0.003 0.000 2.233 228 V HA -0.296 3.822 4.120 -0.004 0.000 0.247 228 V C 2.445 178.565 176.094 0.042 0.000 1.050 228 V CA 2.079 64.388 62.300 0.015 0.000 1.010 228 V CB -0.508 31.326 31.823 0.017 0.000 0.637 228 V HN 0.368 nan 8.190 nan 0.000 0.444 229 L N -0.984 120.258 121.223 0.032 0.000 2.083 229 L HA -0.220 4.118 4.340 -0.004 0.000 0.209 229 L C 2.597 179.482 176.870 0.026 0.000 1.083 229 L CA 1.443 56.306 54.840 0.038 0.000 0.752 229 L CB -0.723 41.342 42.059 0.010 0.000 0.899 229 L HN 0.404 nan 8.230 nan 0.000 0.433 230 C N -0.343 118.966 119.300 0.014 0.000 2.435 230 C HA -0.107 4.350 4.460 -0.004 0.000 0.279 230 C C 2.935 177.937 174.990 0.019 0.000 1.321 230 C CA 0.704 59.731 59.018 0.014 0.000 1.752 230 C CB -0.911 26.834 27.740 0.009 0.000 1.959 230 C HN 0.435 nan 8.230 nan 0.000 0.500 231 R N -0.423 120.087 120.500 0.017 0.000 2.066 231 R HA -0.004 4.333 4.340 -0.004 0.000 0.224 231 R C 2.075 178.377 176.300 0.003 0.000 1.122 231 R CA 0.861 56.968 56.100 0.013 0.000 0.974 231 R CB -0.490 29.816 30.300 0.010 0.000 0.871 231 R HN 0.302 nan 8.270 nan 0.000 0.435 232 V N 1.236 121.167 119.914 0.028 0.000 2.568 232 V HA -0.197 3.921 4.120 -0.004 0.000 0.253 232 V C 1.533 177.573 176.094 -0.090 0.000 1.072 232 V CA 1.583 63.906 62.300 0.039 0.000 1.084 232 V CB -0.283 31.650 31.823 0.182 0.000 0.676 232 V HN 0.261 nan 8.190 nan 0.000 0.469 233 R N -1.010 119.432 120.500 -0.096 0.000 2.596 233 R HA 0.490 4.827 4.340 -0.004 0.000 0.369 233 R C 0.795 177.050 176.300 -0.075 0.000 1.042 233 R CA 0.357 56.340 56.100 -0.195 0.000 1.120 233 R CB 0.027 30.247 30.300 -0.133 0.000 1.353 233 R HN 0.330 nan 8.270 nan 0.000 0.564 234 A N 1.652 124.456 122.820 -0.026 0.000 2.312 234 A HA -0.197 4.121 4.320 -0.004 0.000 0.286 234 A C 0.167 177.884 177.584 0.222 0.000 1.425 234 A CA 0.661 52.753 52.037 0.091 0.000 0.748 234 A CB -2.035 17.035 19.000 0.116 0.000 1.126 234 A HN 0.347 nan 8.150 nan 0.000 0.368 235 I N 0.114 120.750 120.570 0.111 0.000 2.307 235 I HA 0.446 4.614 4.170 -0.004 0.000 0.289 235 I C 1.380 177.513 176.117 0.026 0.000 1.021 235 I CA 0.401 61.724 61.300 0.038 0.000 1.224 235 I CB 1.568 39.561 38.000 -0.011 0.000 1.376 235 I HN 0.475 nan 8.210 nan 0.000 0.470 236 G N 4.606 113.419 108.800 0.022 0.000 3.192 236 G HA2 0.379 4.337 3.960 -0.004 0.000 0.239 236 G HA3 0.379 4.337 3.960 -0.004 0.000 0.239 236 G C 0.638 175.539 174.900 0.003 0.000 1.084 236 G CA 0.056 45.169 45.100 0.023 0.000 0.784 236 G HN 0.648 nan 8.290 nan 0.000 0.540 237 A N 0.574 123.382 122.820 -0.019 0.000 2.386 237 A HA 0.420 4.738 4.320 -0.004 0.000 0.248 237 A C 0.122 177.701 177.584 -0.008 0.000 1.082 237 A CA -0.295 51.731 52.037 -0.019 0.000 0.789 237 A CB 0.265 19.242 19.000 -0.039 0.000 1.025 237 A HN 0.153 nan 8.150 nan 0.000 0.490 238 D N 1.958 122.357 120.400 -0.002 0.000 2.502 238 D HA 0.025 4.663 4.640 -0.004 0.000 0.249 238 D C -1.107 175.198 176.300 0.008 0.000 1.188 238 D CA -1.221 52.782 54.000 0.004 0.000 0.890 238 D CB 0.772 41.575 40.800 0.005 0.000 1.140 238 D HN 0.214 nan 8.370 nan 0.000 0.505 239 P HA -0.138 nan 4.420 nan 0.000 0.220 239 P C 0.919 178.240 177.300 0.034 0.000 1.148 239 P CA 0.802 63.914 63.100 0.021 0.000 0.803 239 P CB 0.017 31.727 31.700 0.016 0.000 0.782 240 S N -1.687 114.030 115.700 0.028 0.000 2.603 240 S HA 0.040 4.508 4.470 -0.004 0.000 0.220 240 S C 1.174 175.792 174.600 0.031 0.000 0.967 240 S CA -0.283 57.937 58.200 0.033 0.000 0.920 240 S CB -0.968 62.246 63.200 0.024 0.000 0.773 240 S HN 0.115 nan 8.310 nan 0.000 0.529 241 S N 0.630 116.346 115.700 0.026 0.000 2.576 241 S HA 0.176 4.644 4.470 -0.004 0.000 0.272 241 S C 1.271 175.890 174.600 0.031 0.000 1.352 241 S CA 0.042 58.254 58.200 0.021 0.000 1.021 241 S CB 0.692 63.900 63.200 0.013 0.000 0.887 241 S HN 0.380 nan 8.310 nan 0.000 0.542 242 T N 2.738 117.306 114.554 0.024 0.000 2.809 242 T HA -0.052 4.296 4.350 -0.004 0.000 0.260 242 T C 1.743 176.462 174.700 0.032 0.000 1.039 242 T CA 1.260 63.375 62.100 0.026 0.000 1.141 242 T CB -0.417 68.458 68.868 0.013 0.000 0.869 242 T HN 0.554 nan 8.240 nan 0.000 0.437 243 L N 1.445 122.681 121.223 0.022 0.000 2.042 243 L HA -0.020 4.318 4.340 -0.004 0.000 0.210 243 L C 2.274 179.162 176.870 0.030 0.000 1.076 243 L CA 1.726 56.578 54.840 0.021 0.000 0.749 243 L CB -0.937 41.126 42.059 0.007 0.000 0.893 243 L HN 0.096 nan 8.230 nan 0.000 0.432 244 V N -0.824 119.107 119.914 0.028 0.000 2.323 244 V HA -0.189 3.929 4.120 -0.004 0.000 0.244 244 V C 2.566 178.705 176.094 0.075 0.000 1.041 244 V CA 1.652 63.971 62.300 0.031 0.000 1.025 244 V CB -0.636 31.195 31.823 0.014 0.000 0.656 244 V HN 0.514 nan 8.190 nan 0.000 0.451 245 S N -0.234 115.530 115.700 0.106 0.000 2.359 245 S HA -0.266 4.202 4.470 -0.004 0.000 0.223 245 S C 2.020 176.790 174.600 0.283 0.000 1.039 245 S CA 1.510 59.834 58.200 0.206 0.000 1.042 245 S CB -0.404 62.916 63.200 0.199 0.000 0.915 245 S HN 0.565 nan 8.310 nan 0.000 0.439 246 Q N 0.826 120.732 119.800 0.177 0.000 2.181 246 Q HA -0.076 4.262 4.340 -0.004 0.000 0.205 246 Q C 2.218 178.317 176.000 0.166 0.000 0.980 246 Q CA 1.035 56.936 55.803 0.164 0.000 0.862 246 Q CB -0.497 28.285 28.738 0.074 0.000 0.905 246 Q HN 0.524 nan 8.270 nan 0.000 0.429 247 Q N 0.286 120.154 119.800 0.115 0.000 2.084 247 Q HA -0.032 4.306 4.340 -0.004 0.000 0.202 247 Q C 2.358 178.415 176.000 0.094 0.000 0.978 247 Q CA 0.889 56.743 55.803 0.085 0.000 0.844 247 Q CB -0.218 28.544 28.738 0.041 0.000 0.898 247 Q HN 0.416 nan 8.270 nan 0.000 0.426 248 L N -1.703 119.576 121.223 0.093 0.000 2.056 248 L HA -0.153 4.184 4.340 -0.004 0.000 0.207 248 L C 2.215 179.086 176.870 0.001 0.000 1.078 248 L CA 0.997 55.850 54.840 0.022 0.000 0.749 248 L CB -0.527 41.514 42.059 -0.031 0.000 0.901 248 L HN 0.255 nan 8.230 nan 0.000 0.433 249 W N 0.334 121.655 121.300 0.034 0.000 2.374 249 W HA -0.079 4.579 4.660 -0.003 0.000 0.288 249 W C 2.507 179.038 176.519 0.020 0.000 1.218 249 W CA 1.285 58.650 57.345 0.033 0.000 1.245 249 W CB -0.693 28.785 29.460 0.030 0.000 1.126 249 W HN 0.112 nan 8.180 nan 0.000 0.545 250 G N 0.237 109.169 108.800 0.221 0.000 2.433 250 G HA2 -0.254 3.704 3.960 -0.004 0.000 0.216 250 G HA3 -0.254 3.704 3.960 -0.004 0.000 0.216 250 G C 1.483 176.428 174.900 0.076 0.000 1.186 250 G CA 1.056 46.234 45.100 0.129 0.000 0.779 250 G HN 0.174 nan 8.290 nan 0.000 0.543 251 L N 0.719 121.980 121.223 0.063 0.000 2.042 251 L HA -0.103 4.235 4.340 -0.004 0.000 0.210 251 L C 3.435 180.282 176.870 -0.038 0.000 1.076 251 L CA 1.116 55.977 54.840 0.034 0.000 0.749 251 L CB -0.366 41.733 42.059 0.067 0.000 0.893 251 L HN 0.322 nan 8.230 nan 0.000 0.432 252 A N -0.682 122.117 122.820 -0.034 0.000 1.902 252 A HA -0.285 4.033 4.320 -0.004 0.000 0.217 252 A C 2.188 179.737 177.584 -0.058 0.000 1.181 252 A CA 1.873 53.880 52.037 -0.049 0.000 0.623 252 A CB -0.497 18.429 19.000 -0.123 0.000 0.818 252 A HN 0.403 nan 8.150 nan 0.000 0.443 253 Q N -0.290 119.509 119.800 -0.001 0.000 2.119 253 Q HA -0.184 4.154 4.340 -0.004 0.000 0.201 253 Q C 2.154 178.105 176.000 -0.083 0.000 0.972 253 Q CA 2.198 57.997 55.803 -0.006 0.000 0.847 253 Q CB -0.411 28.366 28.738 0.064 0.000 0.903 253 Q HN 0.767 nan 8.270 nan 0.000 0.433 254 Q N -0.636 119.112 119.800 -0.087 0.000 2.046 254 Q HA -0.104 4.234 4.340 -0.004 0.000 0.200 254 Q C 1.916 177.765 176.000 -0.252 0.000 0.975 254 Q CA 1.313 57.040 55.803 -0.126 0.000 0.836 254 Q CB -0.045 28.646 28.738 -0.078 0.000 0.896 254 Q HN 0.481 nan 8.270 nan 0.000 0.428 255 L N 0.378 121.397 121.223 -0.341 0.000 2.217 255 L HA 0.027 4.365 4.340 -0.004 0.000 0.211 255 L C 1.211 177.563 176.870 -0.863 0.000 1.107 255 L CA -0.206 54.327 54.840 -0.511 0.000 0.783 255 L CB 0.059 41.862 42.059 -0.427 0.000 0.919 255 L HN 0.068 nan 8.230 nan 0.000 0.442 256 V N 1.705 121.131 119.914 -0.814 0.000 2.557 256 V HA -0.146 3.972 4.120 -0.004 0.000 0.301 256 V C 0.087 175.733 176.094 -0.746 0.000 1.026 256 V CA -0.060 61.582 62.300 -1.098 0.000 1.137 256 V CB 0.537 32.095 31.823 -0.442 0.000 0.917 256 V HN 0.228 nan 8.190 nan 0.000 0.484 257 D N 8.050 127.990 120.400 -0.768 0.000 2.401 257 D HA 0.194 4.831 4.640 -0.004 0.000 0.254 257 D C -1.580 174.634 176.300 -0.142 0.000 1.192 257 D CA -1.076 52.757 54.000 -0.278 0.000 0.885 257 D CB 1.578 42.353 40.800 -0.041 0.000 1.147 257 D HN 0.391 nan 8.370 nan 0.000 0.478 258 P HA -0.083 nan 4.420 nan 0.000 0.218 258 P C 0.531 177.818 177.300 -0.022 0.000 1.149 258 P CA 0.943 64.008 63.100 -0.059 0.000 0.817 258 P CB 0.228 31.899 31.700 -0.048 0.000 0.785 259 A N -0.553 122.262 122.820 -0.008 0.000 1.984 259 A HA 0.062 4.380 4.320 -0.004 0.000 0.214 259 A C 1.448 179.049 177.584 0.029 0.000 1.173 259 A CA 0.726 52.772 52.037 0.014 0.000 0.673 259 A CB -0.230 18.783 19.000 0.021 0.000 0.830 259 A HN 0.070 nan 8.150 nan 0.000 0.453 260 R N -0.555 119.967 120.500 0.036 0.000 2.701 260 R HA 0.181 4.519 4.340 -0.004 0.000 0.281 260 R C -2.227 174.119 176.300 0.076 0.000 1.367 260 R CA -1.382 54.754 56.100 0.060 0.000 1.510 260 R CB 0.934 31.282 30.300 0.080 0.000 1.306 260 R HN 0.289 nan 8.270 nan 0.000 0.682 261 P HA -0.184 nan 4.420 nan 0.000 0.215 261 P C 1.359 178.708 177.300 0.082 0.000 1.153 261 P CA 1.604 64.731 63.100 0.044 0.000 0.853 261 P CB 0.318 32.022 31.700 0.007 0.000 0.788 262 G N 0.264 109.090 108.800 0.044 0.000 2.421 262 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.216 262 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.216 262 G C 1.294 176.186 174.900 -0.013 0.000 1.171 262 G CA 0.864 45.974 45.100 0.016 0.000 0.775 262 G HN 0.155 nan 8.290 nan 0.000 0.543 263 D N -0.229 120.163 120.400 -0.014 0.000 2.144 263 D HA -0.076 4.562 4.640 -0.004 0.000 0.200 263 D C 1.930 178.071 176.300 -0.265 0.000 0.978 263 D CA 0.336 54.246 54.000 -0.151 0.000 0.833 263 D CB -0.318 40.478 40.800 -0.007 0.000 0.961 263 D HN 0.308 nan 8.370 nan 0.000 0.470 264 F N 1.731 121.581 119.950 -0.166 0.000 2.102 264 F HA -0.208 4.317 4.527 -0.004 0.000 0.298 264 F C 1.954 177.672 175.800 -0.136 0.000 1.105 264 F CA 1.222 59.146 58.000 -0.127 0.000 1.239 264 F CB -0.075 38.895 39.000 -0.051 0.000 0.991 264 F HN -0.142 nan 8.300 nan 0.000 0.474 265 N N 0.480 119.242 118.700 0.104 0.000 2.120 265 N HA -0.194 4.544 4.740 -0.004 0.000 0.188 265 N C 1.778 177.220 175.510 -0.115 0.000 1.024 265 N CA 1.690 54.756 53.050 0.026 0.000 0.852 265 N CB -0.570 37.943 38.487 0.044 0.000 1.003 265 N HN 0.547 nan 8.380 nan 0.000 0.424 266 Q N 0.069 119.755 119.800 -0.190 0.000 2.172 266 Q HA 0.086 4.423 4.340 -0.004 0.000 0.200 266 Q C 1.962 177.769 176.000 -0.322 0.000 0.964 266 Q CA 1.090 56.776 55.803 -0.196 0.000 0.855 266 Q CB -0.031 28.611 28.738 -0.160 0.000 0.918 266 Q HN 0.368 nan 8.270 nan 0.000 0.444 267 A N 1.162 123.597 122.820 -0.641 0.000 1.929 267 A HA -0.017 4.301 4.320 -0.004 0.000 0.216 267 A C 2.288 179.797 177.584 -0.125 0.000 1.176 267 A CA 1.370 53.158 52.037 -0.414 0.000 0.628 267 A CB -0.532 18.176 19.000 -0.487 0.000 0.816 267 A HN 0.361 nan 8.150 nan 0.000 0.444 268 A N -0.435 122.201 122.820 -0.306 0.000 1.930 268 A HA -0.060 4.258 4.320 -0.004 0.000 0.217 268 A C 2.207 179.750 177.584 -0.068 0.000 1.175 268 A CA 1.732 53.636 52.037 -0.221 0.000 0.627 268 A CB -0.514 18.320 19.000 -0.276 0.000 0.815 268 A HN 0.517 nan 8.150 nan 0.000 0.443 269 M N -1.199 118.385 119.600 -0.027 0.000 2.175 269 M HA -0.107 4.371 4.480 -0.004 0.000 0.264 269 M C 2.070 178.421 176.300 0.086 0.000 1.063 269 M CA 1.787 57.109 55.300 0.038 0.000 1.119 269 M CB -0.236 32.410 32.600 0.076 0.000 1.377 269 M HN 0.490 nan 8.290 nan 0.000 0.415 270 E N 1.010 121.297 120.200 0.145 0.000 2.106 270 E HA -0.132 4.215 4.350 -0.004 0.000 0.192 270 E C 1.838 178.628 176.600 0.316 0.000 0.984 270 E CA 1.013 57.571 56.400 0.263 0.000 0.806 270 E CB -0.160 29.775 29.700 0.392 0.000 0.750 270 E HN 0.434 nan 8.360 nan 0.000 0.458 271 L N -0.375 120.975 121.223 0.211 0.000 2.005 271 L HA -0.067 4.271 4.340 -0.004 0.000 0.207 271 L C 2.290 179.148 176.870 -0.021 0.000 1.072 271 L CA 1.775 56.581 54.840 -0.057 0.000 0.744 271 L CB -0.950 40.928 42.059 -0.301 0.000 0.895 271 L HN 0.423 nan 8.230 nan 0.000 0.433 272 G N -1.022 107.774 108.800 -0.007 0.000 2.462 272 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.220 272 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.220 272 G C 1.485 176.399 174.900 0.024 0.000 1.121 272 G CA 0.830 45.929 45.100 -0.002 0.000 0.758 272 G HN 0.564 nan 8.290 nan 0.000 0.559 273 A N -0.925 121.930 122.820 0.059 0.000 2.095 273 A HA 0.320 4.638 4.320 -0.004 0.000 0.212 273 A C 2.261 179.889 177.584 0.073 0.000 1.162 273 A CA 1.899 53.974 52.037 0.065 0.000 0.753 273 A CB 0.159 19.209 19.000 0.084 0.000 0.840 273 A HN 0.231 nan 8.150 nan 0.000 0.468 274 T N -2.029 112.587 114.554 0.104 0.000 2.999 274 T HA 0.193 4.541 4.350 -0.004 0.000 0.247 274 T C 1.410 176.164 174.700 0.091 0.000 1.012 274 T CA 1.138 63.308 62.100 0.118 0.000 1.048 274 T CB 0.499 69.490 68.868 0.206 0.000 1.020 274 T HN 0.072 nan 8.240 nan 0.000 0.478 275 V N -0.270 119.673 119.914 0.048 0.000 2.950 275 V HA 0.254 4.371 4.120 -0.004 0.000 0.231 275 V C 1.210 177.279 176.094 -0.043 0.000 1.205 275 V CA -0.007 62.284 62.300 -0.015 0.000 1.239 275 V CB 0.446 32.200 31.823 -0.116 0.000 1.050 275 V HN 0.409 nan 8.190 nan 0.000 0.498 276 C N 3.940 123.201 119.300 -0.064 0.000 2.615 276 C HA 0.465 4.923 4.460 -0.004 0.000 0.503 276 C C 1.325 176.301 174.990 -0.022 0.000 1.039 276 C CA -0.424 58.563 59.018 -0.052 0.000 1.226 276 C CB -2.285 25.414 27.740 -0.068 0.000 1.447 276 C HN 0.680 nan 8.230 nan 0.000 0.572 277 T N 1.934 116.482 114.554 -0.011 0.000 2.816 277 T HA 0.335 4.683 4.350 -0.004 0.000 0.282 277 T C -1.458 173.241 174.700 -0.002 0.000 0.993 277 T CA -1.179 60.921 62.100 -0.000 0.000 0.994 277 T CB 0.795 69.667 68.868 0.006 0.000 1.025 277 T HN 0.206 nan 8.240 nan 0.000 0.529 278 P HA -0.077 nan 4.420 nan 0.000 0.214 278 P C 0.421 177.721 177.300 0.001 0.000 1.163 278 P CA 1.305 64.406 63.100 0.000 0.000 0.889 278 P CB 0.106 31.807 31.700 0.002 0.000 0.790 279 Q N -1.546 118.255 119.800 0.002 0.000 2.257 279 Q HA 0.243 4.581 4.340 -0.004 0.000 0.262 279 Q C 0.049 176.050 176.000 0.001 0.000 0.997 279 Q CA -0.677 55.127 55.803 0.002 0.000 0.873 279 Q CB 1.112 29.852 28.738 0.003 0.000 1.312 279 Q HN -0.162 nan 8.270 nan 0.000 0.450 280 R N -0.130 120.371 120.500 0.001 0.000 3.038 280 R HA -0.111 4.226 4.340 -0.004 0.000 0.242 280 R C -2.237 174.062 176.300 -0.002 0.000 0.866 280 R CA 0.424 56.524 56.100 -0.000 0.000 0.601 280 R CB -2.856 27.445 30.300 0.002 0.000 1.107 280 R HN 0.575 nan 8.270 nan 0.000 0.492 281 P HA 0.082 nan 4.420 nan 0.000 0.268 281 P C 0.033 177.323 177.300 -0.017 0.000 1.208 281 P CA -0.414 62.678 63.100 -0.014 0.000 0.777 281 P CB 0.543 32.231 31.700 -0.021 0.000 0.875 282 L N 2.492 123.702 121.223 -0.022 0.000 2.648 282 L HA 0.125 4.462 4.340 -0.004 0.000 0.238 282 L C 1.593 178.439 176.870 -0.039 0.000 1.316 282 L CA 0.270 55.098 54.840 -0.020 0.000 1.241 282 L CB -1.498 40.558 42.059 -0.005 0.000 1.499 282 L HN 0.407 nan 8.230 nan 0.000 0.411 283 C N -0.715 118.562 119.300 -0.039 0.000 2.403 283 C HA -0.199 4.259 4.460 -0.004 0.000 0.277 283 C C 2.676 177.638 174.990 -0.047 0.000 1.248 283 C CA 1.268 60.257 59.018 -0.049 0.000 1.762 283 C CB -0.982 26.738 27.740 -0.033 0.000 2.014 283 C HN 0.852 nan 8.230 nan 0.000 0.486 284 S N 0.034 115.716 115.700 -0.029 0.000 2.555 284 S HA -0.086 4.382 4.470 -0.004 0.000 0.230 284 S C 1.322 175.910 174.600 -0.020 0.000 0.978 284 S CA 0.994 59.181 58.200 -0.021 0.000 0.934 284 S CB -0.347 62.847 63.200 -0.009 0.000 0.766 284 S HN 0.711 nan 8.310 nan 0.000 0.533 285 Q N -0.407 119.375 119.800 -0.029 0.000 2.189 285 Q HA 0.320 4.658 4.340 -0.004 0.000 0.223 285 Q C 0.595 176.544 176.000 -0.084 0.000 0.828 285 Q CA 0.036 55.829 55.803 -0.016 0.000 0.967 285 Q CB 0.008 28.759 28.738 0.022 0.000 1.139 285 Q HN 0.794 nan 8.270 nan 0.000 0.497 286 C N 3.712 122.928 119.300 -0.141 0.000 2.576 286 C HA 0.302 4.760 4.460 -0.004 0.000 0.401 286 C C -0.783 174.037 174.990 -0.283 0.000 1.314 286 C CA -1.687 57.168 59.018 -0.272 0.000 1.855 286 C CB 0.752 28.363 27.740 -0.215 0.000 2.537 286 C HN 0.383 nan 8.230 nan 0.000 0.578 287 P HA -0.029 nan 4.420 nan 0.000 0.233 287 P C 0.849 177.992 177.300 -0.263 0.000 1.167 287 P CA 1.153 64.068 63.100 -0.307 0.000 0.770 287 P CB 0.167 31.641 31.700 -0.377 0.000 0.837 288 V N -0.171 119.560 119.914 -0.305 0.000 3.427 288 V HA 0.058 4.176 4.120 -0.004 0.000 0.305 288 V C 2.321 178.359 176.094 -0.093 0.000 1.412 288 V CA 0.109 62.261 62.300 -0.245 0.000 1.086 288 V CB -0.454 31.110 31.823 -0.430 0.000 0.964 288 V HN 0.061 nan 8.190 nan 0.000 0.439 289 E N 0.687 120.829 120.200 -0.097 0.000 2.136 289 E HA -0.279 4.069 4.350 -0.004 0.000 0.202 289 E C 2.047 178.638 176.600 -0.015 0.000 1.019 289 E CA 2.080 58.450 56.400 -0.051 0.000 0.819 289 E CB 0.038 29.706 29.700 -0.053 0.000 0.739 289 E HN 0.643 nan 8.360 nan 0.000 0.458 290 S N 0.020 115.715 115.700 -0.007 0.000 2.447 290 S HA -0.046 4.422 4.470 -0.004 0.000 0.233 290 S C 1.657 176.279 174.600 0.036 0.000 1.006 290 S CA 0.641 58.848 58.200 0.012 0.000 0.957 290 S CB 0.036 63.245 63.200 0.015 0.000 0.773 290 S HN 0.287 nan 8.310 nan 0.000 0.507 291 L N 0.328 121.593 121.223 0.070 0.000 2.640 291 L HA 0.290 4.628 4.340 -0.004 0.000 0.230 291 L C 0.510 177.438 176.870 0.097 0.000 1.123 291 L CA -0.348 54.569 54.840 0.128 0.000 0.900 291 L CB 0.270 42.510 42.059 0.302 0.000 1.146 291 L HN 0.253 nan 8.230 nan 0.000 0.484 292 C N 0.888 120.221 119.300 0.054 0.000 2.322 292 C HA 0.169 4.627 4.460 -0.004 0.000 0.343 292 C C 2.099 177.072 174.990 -0.029 0.000 1.190 292 C CA -0.495 58.539 59.018 0.026 0.000 1.704 292 C CB 0.014 27.765 27.740 0.019 0.000 2.293 292 C HN 0.530 nan 8.230 nan 0.000 0.523 293 R N 3.866 124.312 120.500 -0.090 0.000 2.105 293 R HA -0.098 4.240 4.340 -0.004 0.000 0.239 293 R C 2.114 178.385 176.300 -0.049 0.000 1.135 293 R CA 2.090 58.105 56.100 -0.141 0.000 0.967 293 R CB -0.051 30.035 30.300 -0.356 0.000 0.861 293 R HN 0.881 nan 8.270 nan 0.000 0.442 294 A N 0.294 123.100 122.820 -0.025 0.000 1.897 294 A HA -0.140 4.178 4.320 -0.004 0.000 0.215 294 A C 2.087 179.676 177.584 0.009 0.000 1.181 294 A CA 1.404 53.447 52.037 0.009 0.000 0.620 294 A CB -0.427 18.579 19.000 0.011 0.000 0.821 294 A HN 0.250 nan 8.150 nan 0.000 0.443 295 R N 0.206 120.705 120.500 -0.001 0.000 2.096 295 R HA -0.132 4.206 4.340 -0.004 0.000 0.235 295 R C 2.130 178.432 176.300 0.003 0.000 1.127 295 R CA 2.159 58.258 56.100 -0.001 0.000 0.968 295 R CB -0.698 29.597 30.300 -0.009 0.000 0.861 295 R HN 0.678 nan 8.270 nan 0.000 0.440 296 Q N -0.575 119.227 119.800 0.003 0.000 2.084 296 Q HA -0.183 4.155 4.340 -0.004 0.000 0.202 296 Q C 2.139 178.151 176.000 0.019 0.000 0.978 296 Q CA 1.913 57.722 55.803 0.010 0.000 0.844 296 Q CB -0.247 28.497 28.738 0.009 0.000 0.898 296 Q HN 0.210 nan 8.270 nan 0.000 0.426 297 R N 0.886 121.403 120.500 0.029 0.000 2.083 297 R HA -0.174 4.164 4.340 -0.004 0.000 0.237 297 R C 2.162 178.475 176.300 0.022 0.000 1.137 297 R CA 1.919 58.041 56.100 0.036 0.000 0.951 297 R CB -0.756 29.577 30.300 0.054 0.000 0.851 297 R HN 0.314 nan 8.270 nan 0.000 0.434 298 V N -1.625 118.299 119.914 0.017 0.000 2.358 298 V HA -0.008 4.109 4.120 -0.004 0.000 0.246 298 V C 2.347 178.446 176.094 0.009 0.000 1.047 298 V CA 2.299 64.606 62.300 0.012 0.000 1.035 298 V CB -1.472 30.356 31.823 0.009 0.000 0.658 298 V HN 0.557 nan 8.190 nan 0.000 0.452 299 E N 0.276 120.481 120.200 0.008 0.000 2.058 299 E HA -0.266 4.081 4.350 -0.004 0.000 0.194 299 E C 2.332 178.936 176.600 0.007 0.000 0.997 299 E CA 3.128 59.532 56.400 0.006 0.000 0.801 299 E CB -1.414 28.289 29.700 0.005 0.000 0.746 299 E HN 1.009 nan 8.360 nan 0.000 0.450 300 Q N 0.385 120.191 119.800 0.009 0.000 2.124 300 Q HA -0.200 4.138 4.340 -0.004 0.000 0.202 300 Q C 2.097 178.101 176.000 0.007 0.000 0.977 300 Q CA 1.910 57.718 55.803 0.009 0.000 0.850 300 Q CB -0.578 28.167 28.738 0.011 0.000 0.901 300 Q HN 0.857 nan 8.270 nan 0.000 0.429 301 E N -0.466 119.738 120.200 0.007 0.000 2.107 301 E HA -0.114 4.233 4.350 -0.004 0.000 0.191 301 E C 2.702 179.305 176.600 0.004 0.000 0.982 301 E CA 1.094 57.497 56.400 0.005 0.000 0.809 301 E CB -0.044 29.660 29.700 0.007 0.000 0.756 301 E HN 0.790 nan 8.360 nan 0.000 0.459 302 Q N 0.922 120.725 119.800 0.005 0.000 2.170 302 Q HA -0.106 4.232 4.340 -0.004 0.000 0.203 302 Q C 2.016 178.018 176.000 0.003 0.000 0.976 302 Q CA 1.320 57.125 55.803 0.004 0.000 0.858 302 Q CB -0.852 27.888 28.738 0.004 0.000 0.907 302 Q HN 0.298 nan 8.270 nan 0.000 0.433 303 L N -0.645 120.580 121.223 0.004 0.000 2.313 303 L HA 0.094 4.432 4.340 -0.004 0.000 0.214 303 L C 2.574 179.445 176.870 0.002 0.000 1.119 303 L CA 0.527 55.369 54.840 0.003 0.000 0.809 303 L CB -0.050 42.011 42.059 0.004 0.000 0.933 303 L HN 0.402 nan 8.230 nan 0.000 0.449 304 L N -0.395 120.830 121.223 0.002 0.000 2.131 304 L HA -0.083 4.255 4.340 -0.004 0.000 0.206 304 L C 2.712 179.583 176.870 0.000 0.000 1.087 304 L CA 0.992 55.832 54.840 0.001 0.000 0.767 304 L CB -0.126 41.933 42.059 0.000 0.000 0.917 304 L HN 0.225 nan 8.230 nan 0.000 0.441 305 A N -0.402 122.419 122.820 0.001 0.000 1.855 305 A HA -0.117 4.201 4.320 -0.004 0.000 0.215 305 A C 1.342 178.926 177.584 0.001 0.000 1.191 305 A CA 1.262 53.300 52.037 0.001 0.000 0.613 305 A CB -0.619 18.382 19.000 0.002 0.000 0.829 305 A HN 0.532 nan 8.150 nan 0.000 0.442 306 S N -0.815 114.885 115.700 0.001 0.000 2.508 306 S HA 0.506 4.974 4.470 -0.004 0.000 0.284 306 S C 0.641 175.241 174.600 0.001 0.000 1.192 306 S CA -0.068 58.133 58.200 0.001 0.000 1.070 306 S CB 1.433 64.634 63.200 0.002 0.000 1.004 306 S HN 0.747 nan 8.310 nan 0.000 0.493 307 G N 1.786 110.586 108.800 0.000 0.000 3.356 307 G HA2 0.160 4.118 3.960 -0.004 0.000 0.239 307 G HA3 0.160 4.118 3.960 -0.004 0.000 0.239 307 G C 0.361 175.261 174.900 0.001 0.000 1.252 307 G CA -0.384 44.716 45.100 -0.000 0.000 1.611 307 G HN 0.851 nan 8.290 nan 0.000 0.580 308 S N -0.379 115.322 115.700 0.002 0.000 2.626 308 S HA 0.001 4.469 4.470 -0.004 0.000 0.303 308 S C 1.677 176.279 174.600 0.003 0.000 1.256 308 S CA -0.399 57.803 58.200 0.003 0.000 1.069 308 S CB 0.220 63.422 63.200 0.004 0.000 0.807 308 S HN 0.350 nan 8.310 nan 0.000 0.500 309 L N 3.843 125.069 121.223 0.004 0.000 2.478 309 L HA 0.086 4.424 4.340 -0.004 0.000 0.223 309 L C 1.979 178.852 176.870 0.005 0.000 1.140 309 L CA 0.371 55.213 54.840 0.004 0.000 0.842 309 L CB -1.276 40.786 42.059 0.004 0.000 0.953 309 L HN 0.803 nan 8.230 nan 0.000 0.452 316 E N 1.113 121.330 120.200 0.028 0.000 3.132 316 E HA -0.378 3.970 4.350 -0.004 0.000 0.362 316 E C 0.740 177.359 176.600 0.033 0.000 1.473 316 E CA 1.538 57.959 56.400 0.035 0.000 1.471 316 E CB -0.553 29.165 29.700 0.030 0.000 1.727 316 E HN 0.658 nan 8.360 nan 0.000 0.509 317 E N -1.952 118.266 120.200 0.029 0.000 3.828 317 E HA -0.168 4.180 4.350 -0.004 0.000 0.329 317 E C 0.019 176.636 176.600 0.029 0.000 0.788 317 E CA 1.399 57.813 56.400 0.024 0.000 1.266 317 E CB -1.687 28.026 29.700 0.021 0.000 1.643 317 E HN 0.569 nan 8.360 nan 0.000 0.409 318 C N -1.356 117.969 119.300 0.042 0.000 2.553 318 C HA 0.741 5.199 4.460 -0.004 0.000 0.447 318 C C 2.575 177.599 174.990 0.056 0.000 1.351 318 C CA 1.290 60.338 59.018 0.051 0.000 2.354 318 C CB -0.740 27.043 27.740 0.071 0.000 2.905 318 C HN 0.588 nan 8.230 nan 0.000 0.554 319 A N 2.147 125.001 122.820 0.058 0.000 1.940 319 A HA 0.020 4.338 4.320 -0.004 0.000 0.219 319 A C -0.182 177.404 177.584 0.002 0.000 1.176 319 A CA 1.966 54.028 52.037 0.042 0.000 0.631 319 A CB -1.884 17.134 19.000 0.030 0.000 0.814 319 A HN 0.634 nan 8.150 nan 0.000 0.446 320 P HA -0.071 nan 4.420 nan 0.000 0.240 320 P C -0.048 177.251 177.300 -0.001 0.000 1.186 320 P CA 0.770 63.868 63.100 -0.004 0.000 0.755 320 P CB -0.630 31.072 31.700 0.002 0.000 0.870 321 N N -0.223 118.482 118.700 0.007 0.000 3.331 321 N HA 0.095 4.833 4.740 -0.004 0.000 0.303 321 N C -0.040 175.470 175.510 -0.000 0.000 1.326 321 N CA 0.182 53.239 53.050 0.012 0.000 1.207 321 N CB -0.307 38.199 38.487 0.030 0.000 1.477 321 N HN -0.104 nan 8.380 nan 0.000 0.541 322 T N -2.250 112.291 114.554 -0.022 0.000 2.644 322 T HA 0.750 5.098 4.350 -0.004 0.000 0.253 322 T C 0.905 175.580 174.700 -0.042 0.000 0.910 322 T CA 0.214 62.280 62.100 -0.056 0.000 1.066 322 T CB 1.272 70.095 68.868 -0.075 0.000 1.484 322 T HN 0.289 nan 8.240 nan 0.000 0.560 323 G N -0.027 108.741 108.800 -0.054 0.000 3.134 323 G HA2 -0.065 3.892 3.960 -0.004 0.000 0.195 323 G HA3 -0.065 3.892 3.960 -0.004 0.000 0.195 323 G C 0.096 174.971 174.900 -0.043 0.000 1.054 323 G CA 0.508 45.587 45.100 -0.036 0.000 0.828 323 G HN 0.865 nan 8.290 nan 0.000 0.462 324 Q N 0.060 119.823 119.800 -0.062 0.000 2.699 324 Q HA 0.847 5.185 4.340 -0.004 0.000 0.240 324 Q C 0.475 176.364 176.000 -0.185 0.000 1.033 324 Q CA -0.345 55.409 55.803 -0.081 0.000 0.938 324 Q CB 2.106 30.814 28.738 -0.048 0.000 1.312 324 Q HN 1.148 nan 8.270 nan 0.000 0.507 325 C N -3.549 115.574 119.300 -0.295 0.000 3.227 325 C HA 0.692 5.150 4.460 -0.004 0.000 0.370 325 C C -1.262 173.261 174.990 -0.779 0.000 2.154 325 C CA -0.795 57.860 59.018 -0.605 0.000 1.130 325 C CB 0.680 28.250 27.740 -0.282 0.000 2.494 325 C HN 1.048 nan 8.230 nan 0.000 0.413 326 H N -0.520 118.557 119.070 0.011 0.000 2.990 326 H HA 0.847 5.401 4.556 -0.004 0.000 0.343 326 H C 0.414 175.747 175.328 0.007 0.000 1.270 326 H CA 0.347 56.401 56.048 0.009 0.000 1.118 326 H CB 0.690 30.460 29.762 0.014 0.000 1.861 326 H HN 1.195 nan 8.280 nan 0.000 0.544 327 L N -0.478 120.820 121.223 0.125 0.000 2.760 327 L HA 0.818 5.155 4.340 -0.004 0.000 0.213 327 L C 0.166 177.065 176.870 0.048 0.000 2.003 327 L CA -0.342 54.534 54.840 0.060 0.000 2.737 327 L CB -0.094 41.988 42.059 0.038 0.000 2.794 327 L HN 0.819 nan 8.230 nan 0.000 0.633 328 C N -0.470 118.846 119.300 0.027 0.000 2.832 328 C HA 0.543 5.001 4.460 -0.004 0.000 0.383 328 C C -0.267 174.727 174.990 0.005 0.000 1.046 328 C CA -1.065 57.963 59.018 0.017 0.000 1.242 328 C CB -0.086 27.665 27.740 0.017 0.000 1.693 328 C HN 0.952 nan 8.230 nan 0.000 0.497 329 L N 5.409 126.629 121.223 -0.005 0.000 2.747 329 L HA 0.105 4.443 4.340 -0.004 0.000 0.286 329 L C -1.864 175.005 176.870 -0.001 0.000 1.216 329 L CA 0.418 55.252 54.840 -0.009 0.000 0.930 329 L CB -0.011 42.029 42.059 -0.032 0.000 1.216 329 L HN 0.504 nan 8.230 nan 0.000 0.486 330 P HA 0.245 nan 4.420 nan 0.000 0.272 330 P C -2.501 174.824 177.300 0.041 0.000 1.223 330 P CA -1.129 61.991 63.100 0.034 0.000 0.784 330 P CB -0.184 31.540 31.700 0.039 0.000 0.923 331 P HA 0.067 nan 4.420 nan 0.000 0.272 331 P C 0.409 177.815 177.300 0.177 0.000 1.254 331 P CA 0.307 63.467 63.100 0.100 0.000 0.795 331 P CB 0.095 31.878 31.700 0.139 0.000 1.022 332 S N -0.618 115.297 115.700 0.359 0.000 3.486 332 S HA -0.267 4.201 4.470 -0.004 0.000 0.632 332 S C -0.089 174.943 174.600 0.719 0.000 2.553 332 S CA 0.942 59.621 58.200 0.800 0.000 2.974 332 S CB -1.583 61.804 63.200 0.312 0.000 0.320 332 S HN 0.632 nan 8.310 nan 0.000 1.613 333 E N 2.692 123.203 120.200 0.518 0.000 2.028 333 E HA 0.652 5.000 4.350 -0.004 0.000 0.266 333 E C -2.349 174.357 176.600 0.176 0.000 0.962 333 E CA -1.641 54.938 56.400 0.298 0.000 0.784 333 E CB 0.921 30.697 29.700 0.126 0.000 1.114 333 E HN 0.502 nan 8.360 nan 0.000 0.414 334 P HA 0.315 nan 4.420 nan 0.000 0.278 334 P C -1.082 176.326 177.300 0.180 0.000 1.266 334 P CA -0.378 62.884 63.100 0.270 0.000 0.807 334 P CB 0.362 32.161 31.700 0.165 0.000 1.094 335 W N 0.388 121.687 121.300 -0.002 0.000 5.432 335 W HA -0.120 4.538 4.660 -0.004 0.000 0.413 335 W C -0.196 176.322 176.519 -0.002 0.000 1.618 335 W CA 0.660 58.003 57.345 -0.003 0.000 0.942 335 W CB -1.938 27.520 29.460 -0.003 0.000 2.830 335 W HN 0.398 nan 8.180 nan 0.000 1.362 336 D N -0.892 119.545 120.400 0.063 0.000 2.538 336 D HA 0.443 5.081 4.640 -0.004 0.000 0.231 336 D C 0.862 177.175 176.300 0.022 0.000 1.229 336 D CA 0.965 54.993 54.000 0.047 0.000 0.828 336 D CB 0.073 40.886 40.800 0.021 0.000 1.035 336 D HN 0.416 nan 8.370 nan 0.000 0.495 337 Q N -0.882 118.932 119.800 0.023 0.000 2.973 337 Q HA 0.591 4.929 4.340 -0.004 0.000 0.313 337 Q C -0.434 175.581 176.000 0.025 0.000 0.860 337 Q CA -0.508 55.301 55.803 0.010 0.000 0.780 337 Q CB -0.823 27.901 28.738 -0.023 0.000 1.485 337 Q HN 0.339 nan 8.270 nan 0.000 0.453 338 T N 0.304 114.871 114.554 0.021 0.000 2.758 338 T HA 0.712 5.060 4.350 -0.004 0.000 0.281 338 T C 0.422 175.137 174.700 0.024 0.000 0.963 338 T CA 1.409 63.531 62.100 0.036 0.000 1.201 338 T CB -1.510 67.371 68.868 0.022 0.000 0.906 338 T HN 2.320 nan 8.240 nan 0.000 0.528 339 L N 1.924 123.199 121.223 0.087 0.000 2.869 339 L HA 0.935 5.273 4.340 -0.004 0.000 0.265 339 L C 0.817 177.862 176.870 0.292 0.000 1.011 339 L CA -0.439 54.448 54.840 0.079 0.000 0.913 339 L CB 0.973 42.942 42.059 -0.149 0.000 1.490 339 L HN 1.114 nan 8.230 nan 0.000 0.410 340 G N -0.889 108.061 108.800 0.251 0.000 3.287 340 G HA2 0.919 4.877 3.960 -0.004 0.000 0.172 340 G HA3 0.919 4.877 3.960 -0.004 0.000 0.172 340 G C 0.503 175.687 174.900 0.473 0.000 1.922 340 G CA 0.949 46.225 45.100 0.293 0.000 0.952 340 G HN 2.693 nan 8.290 nan 0.000 0.520 341 V N -2.817 117.278 119.914 0.302 0.000 3.174 341 V HA 0.706 4.824 4.120 -0.004 0.000 0.280 341 V C -1.183 174.967 176.094 0.092 0.000 1.554 341 V CA -0.291 62.092 62.300 0.138 0.000 1.016 341 V CB 1.194 33.084 31.823 0.112 0.000 1.197 341 V HN 1.809 nan 8.190 nan 0.000 0.453 342 V N 1.171 121.117 119.914 0.052 0.000 2.653 342 V HA 0.896 5.014 4.120 -0.004 0.000 0.298 342 V C -0.266 175.842 176.094 0.023 0.000 1.097 342 V CA 0.012 62.334 62.300 0.035 0.000 0.908 342 V CB 1.187 33.027 31.823 0.028 0.000 1.024 342 V HN 2.221 nan 8.190 nan 0.000 0.435 343 N N 0.000 118.712 118.700 0.020 0.000 1.763 343 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 343 N CA 0.000 53.059 53.050 0.015 0.000 0.885 343 N CB 0.000 38.495 38.487 0.013 0.000 1.341 343 N HN 0.000 nan 8.380 nan 0.000 0.667