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 3n67_1_A DATA FIRST_RESID 67 DATA SEQUENCE GPKFPRVKNW ELGSITYDTL CAQSQQDGPC TPRRCLGSLM LPXXXXXXXX DATA SEQUENCE XXXXPAEQLL SQARDFINQY YSSIKRSGSQ AHEERLQEVE AEVASTGTYH DATA SEQUENCE LRESELVFGA KQAWRNAPRC VGRIQWGKLQ VFDARDCSSA QEMFTYICNH DATA SEQUENCE IKYATNRGNL RSAITVFPQR APGRGDFRIW NSQLVRYAGY RQQDGSVRGD DATA SEQUENCE PANVEITELC IQHGWTPGNG RFDVLPLLLQ APDEAPELFV LPPELVLEVP DATA SEQUENCE LEHPTLEWFA ALGLRWYALP AVSNMLLEIG GLEFSAAPFS GWYMSTEIGT DATA SEQUENCE RDLCDPHRYN ILEDVAVCMD LDTRTTSSLW KDKAAVEINL AVLHSFQLAK DATA SEQUENCE VTIVDHHAAT VSFMKHLDNE QKARGGCPAD WAWIVPPISG SLTPVFHQEM DATA SEQUENCE VNYILSPAFR YQPDPW 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 67 G HA2 0.000 nan 3.960 nan 0.000 0.244 67 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 67 G C 0.000 174.826 174.900 -0.123 0.000 0.946 67 G CA 0.000 45.073 45.100 -0.046 0.000 0.502 68 P HA 0.224 nan 4.420 nan 0.000 0.264 68 P C -0.161 177.108 177.300 -0.053 0.000 1.183 68 P CA -0.034 62.918 63.100 -0.247 0.000 0.763 68 P CB 0.496 31.789 31.700 -0.677 0.000 0.807 69 K N 3.132 123.462 120.400 -0.117 0.000 3.322 69 K HA 0.218 4.543 4.320 0.009 0.000 0.291 69 K C -0.410 175.794 176.600 -0.660 0.000 1.131 69 K CA 0.271 56.351 56.287 -0.345 0.000 1.185 69 K CB -0.825 31.412 32.500 -0.438 0.000 1.338 69 K HN 0.406 nan 8.250 nan 0.000 0.380 70 F N -0.287 119.689 119.950 0.043 0.000 2.631 70 F HA 0.287 4.819 4.527 0.009 0.000 0.308 70 F C -2.178 173.718 175.800 0.160 0.000 1.097 70 F CA -2.715 55.330 58.000 0.075 0.000 0.952 70 F CB 1.281 40.328 39.000 0.077 0.000 1.307 70 F HN -0.112 nan 8.300 nan 0.000 0.450 71 P HA 0.006 nan 4.420 nan 0.000 0.261 71 P C -0.713 176.682 177.300 0.157 0.000 1.183 71 P CA 0.061 63.265 63.100 0.173 0.000 0.761 71 P CB 0.447 32.218 31.700 0.118 0.000 0.785 72 R N 3.106 123.629 120.500 0.037 0.000 2.308 72 R HA 0.401 4.746 4.340 0.009 0.000 0.305 72 R C -1.264 174.924 176.300 -0.187 0.000 1.053 72 R CA -0.494 55.422 56.100 -0.308 0.000 0.957 72 R CB 0.544 30.663 30.300 -0.302 0.000 1.022 72 R HN 0.218 nan 8.270 nan 0.000 0.461 73 V N 5.084 124.855 119.914 -0.238 0.000 2.444 73 V HA 0.352 4.477 4.120 0.009 0.000 0.294 73 V C -0.326 175.680 176.094 -0.147 0.000 1.022 73 V CA -0.785 61.451 62.300 -0.107 0.000 0.850 73 V CB 1.510 33.309 31.823 -0.041 0.000 0.992 73 V HN 0.738 nan 8.190 nan 0.000 0.426 74 K N 3.721 124.054 120.400 -0.112 0.000 2.203 74 K HA 0.458 4.783 4.320 0.009 0.000 0.251 74 K C -0.583 175.921 176.600 -0.160 0.000 0.944 74 K CA -0.705 55.435 56.287 -0.245 0.000 0.829 74 K CB 1.512 33.710 32.500 -0.503 0.000 1.125 74 K HN 0.719 nan 8.250 nan 0.000 0.430 75 N N 3.792 122.381 118.700 -0.184 0.000 2.444 75 N HA 0.107 4.852 4.740 0.009 0.000 0.262 75 N C -0.316 175.135 175.510 -0.099 0.000 0.974 75 N CA -0.355 52.687 53.050 -0.013 0.000 0.933 75 N CB 0.541 39.058 38.487 0.049 0.000 1.137 75 N HN 0.687 nan 8.380 nan 0.000 0.498 76 W N 2.124 123.510 121.300 0.144 0.000 2.658 76 W HA 0.117 4.782 4.660 0.008 0.000 0.263 76 W C 2.115 178.682 176.519 0.080 0.000 1.274 76 W CA 0.008 57.424 57.345 0.119 0.000 1.343 76 W CB 0.285 29.840 29.460 0.157 0.000 1.106 76 W HN 0.676 nan 8.180 nan 0.000 0.615 77 E N 0.538 120.883 120.200 0.241 0.000 2.072 77 E HA -0.150 4.206 4.350 0.009 0.000 0.190 77 E C 1.721 178.350 176.600 0.048 0.000 0.982 77 E CA 1.180 57.619 56.400 0.065 0.000 0.803 77 E CB -0.264 29.432 29.700 -0.007 0.000 0.755 77 E HN 0.268 nan 8.360 nan 0.000 0.453 78 L N -1.040 120.209 121.223 0.043 0.000 2.556 78 L HA 0.306 4.651 4.340 0.009 0.000 0.226 78 L C 1.530 178.382 176.870 -0.030 0.000 1.089 78 L CA 0.409 55.255 54.840 0.010 0.000 0.864 78 L CB 0.577 42.646 42.059 0.017 0.000 1.067 78 L HN 0.459 nan 8.230 nan 0.000 0.477 79 G N 0.602 109.355 108.800 -0.079 0.000 2.159 79 G HA2 -0.298 3.667 3.960 0.009 0.000 0.256 79 G HA3 -0.298 3.667 3.960 0.009 0.000 0.256 79 G C 0.368 175.170 174.900 -0.164 0.000 0.977 79 G CA 0.434 45.443 45.100 -0.152 0.000 0.652 79 G HN 0.450 nan 8.290 nan 0.000 0.531 80 S N -0.112 115.511 115.700 -0.128 0.000 2.632 80 S HA 0.820 5.295 4.470 0.009 0.000 0.271 80 S C 0.006 174.514 174.600 -0.154 0.000 1.260 80 S CA -0.782 57.352 58.200 -0.111 0.000 1.010 80 S CB 2.171 65.334 63.200 -0.062 0.000 0.965 80 S HN 0.450 nan 8.310 nan 0.000 0.534 81 I N 2.056 122.543 120.570 -0.139 0.000 2.545 81 I HA 0.561 4.736 4.170 0.009 0.000 0.292 81 I C 0.311 176.329 176.117 -0.165 0.000 1.040 81 I CA -0.156 61.029 61.300 -0.192 0.000 1.068 81 I CB 1.694 39.581 38.000 -0.189 0.000 1.251 81 I HN 1.088 nan 8.210 nan 0.000 0.424 82 T N 2.276 116.692 114.554 -0.230 0.000 2.865 82 T HA 0.709 5.064 4.350 0.009 0.000 0.294 82 T C -1.345 173.151 174.700 -0.341 0.000 1.119 82 T CA -0.659 61.345 62.100 -0.160 0.000 1.007 82 T CB 1.985 70.812 68.868 -0.068 0.000 1.225 82 T HN 0.251 nan 8.240 nan 0.000 0.515 83 Y N 0.261 120.549 120.300 -0.020 0.000 2.376 83 Y HA 0.494 5.049 4.550 0.008 0.000 0.340 83 Y C -0.148 175.725 175.900 -0.045 0.000 0.965 83 Y CA -0.900 57.199 58.100 -0.002 0.000 1.078 83 Y CB 1.837 40.301 38.460 0.006 0.000 1.193 83 Y HN 0.724 nan 8.280 nan 0.000 0.452 84 D N 1.897 122.372 120.400 0.125 0.000 2.396 84 D HA 0.087 4.732 4.640 0.009 0.000 0.225 84 D C 0.764 177.047 176.300 -0.029 0.000 1.121 84 D CA 0.017 54.044 54.000 0.045 0.000 0.853 84 D CB 1.319 42.170 40.800 0.085 0.000 1.043 84 D HN 0.779 nan 8.370 nan 0.000 0.500 85 T N 1.203 115.621 114.554 -0.226 0.000 3.037 85 T HA -0.065 4.290 4.350 0.009 0.000 0.251 85 T C 1.890 176.482 174.700 -0.179 0.000 1.079 85 T CA -0.145 61.685 62.100 -0.449 0.000 1.067 85 T CB 0.002 68.404 68.868 -0.777 0.000 0.948 85 T HN 0.257 nan 8.240 nan 0.000 0.496 86 L N 2.461 123.614 121.223 -0.117 0.000 2.131 86 L HA 0.004 4.349 4.340 0.009 0.000 0.210 86 L C 2.678 179.450 176.870 -0.164 0.000 1.092 86 L CA 1.454 56.259 54.840 -0.058 0.000 0.759 86 L CB -1.002 41.096 42.059 0.065 0.000 0.903 86 L HN 0.683 nan 8.230 nan 0.000 0.435 87 C N -1.547 117.472 119.300 -0.468 0.000 2.409 87 C HA 0.022 4.488 4.460 0.009 0.000 0.284 87 C C 2.820 177.615 174.990 -0.325 0.000 1.354 87 C CA 0.143 58.608 59.018 -0.922 0.000 1.787 87 C CB -2.234 24.865 27.740 -1.068 0.000 1.900 87 C HN 0.590 nan 8.230 nan 0.000 0.520 88 A N 0.367 123.127 122.820 -0.101 0.000 2.076 88 A HA -0.199 4.127 4.320 0.009 0.000 0.220 88 A C 2.229 179.812 177.584 -0.002 0.000 1.160 88 A CA 1.752 53.794 52.037 0.007 0.000 0.653 88 A CB -0.683 18.398 19.000 0.136 0.000 0.801 88 A HN 0.805 nan 8.150 nan 0.000 0.455 89 Q N -0.334 119.460 119.800 -0.010 0.000 2.444 89 Q HA 0.083 4.428 4.340 0.009 0.000 0.206 89 Q C 0.579 176.607 176.000 0.047 0.000 0.948 89 Q CA 0.087 55.906 55.803 0.027 0.000 0.946 89 Q CB 0.114 28.875 28.738 0.039 0.000 1.027 89 Q HN 0.509 nan 8.270 nan 0.000 0.513 90 S N 0.618 116.341 115.700 0.037 0.000 2.510 90 S HA 0.009 4.485 4.470 0.009 0.000 0.279 90 S C 0.772 175.405 174.600 0.055 0.000 1.284 90 S CA -0.168 58.080 58.200 0.081 0.000 1.059 90 S CB 0.516 63.778 63.200 0.103 0.000 0.901 90 S HN 0.227 nan 8.310 nan 0.000 0.491 91 Q N 2.954 122.790 119.800 0.060 0.000 2.282 91 Q HA 0.190 4.535 4.340 0.009 0.000 0.206 91 Q C 0.064 176.089 176.000 0.042 0.000 0.878 91 Q CA 0.119 55.949 55.803 0.046 0.000 0.944 91 Q CB 0.534 29.302 28.738 0.049 0.000 1.100 91 Q HN 0.773 nan 8.270 nan 0.000 0.509 92 Q N 1.165 120.994 119.800 0.049 0.000 2.304 92 Q HA 0.194 4.540 4.340 0.009 0.000 0.270 92 Q C -1.485 174.545 176.000 0.049 0.000 1.035 92 Q CA -0.520 55.308 55.803 0.043 0.000 0.781 92 Q CB 1.579 30.338 28.738 0.036 0.000 1.261 92 Q HN -0.068 nan 8.270 nan 0.000 0.444 93 D N 2.617 123.041 120.400 0.040 0.000 2.424 93 D HA 0.216 4.861 4.640 0.009 0.000 0.244 93 D C 0.343 176.669 176.300 0.044 0.000 1.134 93 D CA 0.415 54.440 54.000 0.041 0.000 0.881 93 D CB 1.257 42.075 40.800 0.031 0.000 1.191 93 D HN 0.677 nan 8.370 nan 0.000 0.445 94 G N 1.554 110.385 108.800 0.053 0.000 2.510 94 G HA2 0.320 4.286 3.960 0.009 0.000 0.280 94 G HA3 0.320 4.286 3.960 0.009 0.000 0.280 94 G C -1.444 173.481 174.900 0.043 0.000 1.386 94 G CA -0.583 44.547 45.100 0.050 0.000 1.047 94 G HN 0.370 nan 8.290 nan 0.000 0.527 95 P HA 0.225 nan 4.420 nan 0.000 0.261 95 P C 0.094 177.415 177.300 0.035 0.000 1.268 95 P CA -0.170 62.952 63.100 0.037 0.000 0.833 95 P CB 0.177 31.901 31.700 0.041 0.000 1.231 96 C N 0.799 120.122 119.300 0.039 0.000 2.459 96 C HA 0.623 5.088 4.460 0.009 0.000 0.374 96 C C 1.055 176.062 174.990 0.028 0.000 1.241 96 C CA 0.139 59.177 59.018 0.035 0.000 2.352 96 C CB 1.102 28.866 27.740 0.040 0.000 2.490 96 C HN 0.369 nan 8.230 nan 0.000 0.583 97 T N -0.937 113.630 114.554 0.022 0.000 2.887 97 T HA 0.439 4.795 4.350 0.009 0.000 0.292 97 T C -2.237 172.472 174.700 0.015 0.000 1.087 97 T CA -1.255 60.855 62.100 0.017 0.000 1.009 97 T CB 1.198 70.074 68.868 0.014 0.000 1.203 97 T HN 0.296 nan 8.240 nan 0.000 0.518 98 P HA -0.101 nan 4.420 nan 0.000 0.217 98 P C 1.525 178.829 177.300 0.007 0.000 1.148 98 P CA 0.981 64.086 63.100 0.008 0.000 0.828 98 P CB 0.069 31.772 31.700 0.005 0.000 0.783 99 R N -0.350 120.155 120.500 0.007 0.000 2.119 99 R HA -0.030 4.315 4.340 0.009 0.000 0.222 99 R C 0.475 176.779 176.300 0.006 0.000 1.088 99 R CA 0.803 56.906 56.100 0.006 0.000 0.984 99 R CB 0.131 30.434 30.300 0.006 0.000 0.884 99 R HN 0.064 nan 8.270 nan 0.000 0.447 100 R N 0.239 120.745 120.500 0.009 0.000 2.594 100 R HA 0.176 4.521 4.340 0.009 0.000 0.265 100 R C -1.822 174.487 176.300 0.015 0.000 1.070 100 R CA -0.815 55.291 56.100 0.010 0.000 0.909 100 R CB 0.007 30.313 30.300 0.010 0.000 1.243 100 R HN 0.097 nan 8.270 nan 0.000 0.455 101 C N 3.684 122.992 119.300 0.014 0.000 2.415 101 C HA 0.559 5.024 4.460 0.009 0.000 0.369 101 C C 0.269 175.275 174.990 0.026 0.000 1.279 101 C CA -0.501 58.529 59.018 0.020 0.000 1.886 101 C CB -0.594 27.154 27.740 0.013 0.000 2.468 101 C HN 0.675 nan 8.230 nan 0.000 0.553 102 L N 5.984 127.229 121.223 0.036 0.000 3.168 102 L HA 0.356 4.701 4.340 0.009 0.000 0.277 102 L C 1.959 178.864 176.870 0.059 0.000 1.245 102 L CA 0.691 55.557 54.840 0.043 0.000 1.035 102 L CB -0.074 42.008 42.059 0.038 0.000 1.399 102 L HN 1.025 nan 8.230 nan 0.000 0.580 103 G N -0.708 108.130 108.800 0.064 0.000 2.498 103 G HA2 -0.223 3.742 3.960 0.009 0.000 0.219 103 G HA3 -0.223 3.742 3.960 0.009 0.000 0.219 103 G C 1.440 176.413 174.900 0.122 0.000 1.119 103 G CA 1.069 46.221 45.100 0.087 0.000 0.766 103 G HN 0.507 nan 8.290 nan 0.000 0.552 104 S N -0.345 115.422 115.700 0.112 0.000 2.593 104 S HA 0.305 4.780 4.470 0.009 0.000 0.217 104 S C 0.874 175.563 174.600 0.149 0.000 0.966 104 S CA -0.460 57.825 58.200 0.143 0.000 0.914 104 S CB -0.054 63.208 63.200 0.103 0.000 0.776 104 S HN 0.061 nan 8.310 nan 0.000 0.523 105 L N 1.925 123.220 121.223 0.121 0.000 2.367 105 L HA 0.306 4.651 4.340 0.009 0.000 0.275 105 L C 1.496 178.455 176.870 0.148 0.000 1.129 105 L CA -0.044 54.861 54.840 0.108 0.000 0.839 105 L CB 0.753 42.855 42.059 0.072 0.000 1.133 105 L HN 0.346 nan 8.230 nan 0.000 0.453 106 M N 3.554 123.249 119.600 0.157 0.000 2.175 106 M HA -0.026 4.459 4.480 0.009 0.000 0.264 106 M C 0.114 176.468 176.300 0.090 0.000 1.063 106 M CA 1.723 57.144 55.300 0.202 0.000 1.119 106 M CB 0.319 33.029 32.600 0.182 0.000 1.377 106 M HN 0.412 nan 8.290 nan 0.000 0.415 107 L N 0.294 121.536 121.223 0.031 0.000 2.362 107 L HA 0.495 4.840 4.340 0.009 0.000 0.271 107 L C -1.885 175.010 176.870 0.041 0.000 1.002 107 L CA -2.229 52.612 54.840 0.001 0.000 0.818 107 L CB 0.861 42.866 42.059 -0.090 0.000 1.298 107 L HN 0.088 nan 8.230 nan 0.000 0.420 122 A N 2.337 125.163 122.820 0.009 0.000 2.250 122 A HA -0.340 3.985 4.320 0.009 0.000 0.259 122 A C 1.681 179.270 177.584 0.009 0.000 2.387 122 A CA 2.676 54.718 52.037 0.009 0.000 0.996 122 A CB -0.619 18.384 19.000 0.006 0.000 0.701 122 A HN 0.598 nan 8.150 nan 0.000 0.499 123 E N -0.465 119.739 120.200 0.007 0.000 2.489 123 E HA 0.006 4.361 4.350 0.009 0.000 0.204 123 E C 1.866 178.471 176.600 0.009 0.000 1.006 123 E CA 0.673 57.075 56.400 0.004 0.000 0.936 123 E CB -0.377 29.323 29.700 0.000 0.000 1.002 123 E HN 0.848 nan 8.360 nan 0.000 0.488 124 Q N 1.171 120.978 119.800 0.013 0.000 2.170 124 Q HA -0.112 4.233 4.340 0.009 0.000 0.203 124 Q C 2.233 178.249 176.000 0.027 0.000 0.976 124 Q CA 1.070 56.884 55.803 0.018 0.000 0.858 124 Q CB -0.014 28.733 28.738 0.015 0.000 0.907 124 Q HN 0.443 nan 8.270 nan 0.000 0.433 125 L N -0.017 121.224 121.223 0.030 0.000 2.027 125 L HA -0.170 4.176 4.340 0.009 0.000 0.206 125 L C 2.321 179.217 176.870 0.043 0.000 1.074 125 L CA 0.706 55.578 54.840 0.053 0.000 0.745 125 L CB -0.334 41.763 42.059 0.063 0.000 0.898 125 L HN 0.320 nan 8.230 nan 0.000 0.433 126 L N 0.001 121.228 121.223 0.007 0.000 2.013 126 L HA -0.241 4.104 4.340 0.009 0.000 0.212 126 L C 2.936 179.796 176.870 -0.016 0.000 1.073 126 L CA 2.424 57.244 54.840 -0.034 0.000 0.753 126 L CB -1.156 40.884 42.059 -0.032 0.000 0.890 126 L HN 0.616 nan 8.230 nan 0.000 0.432 127 S N -1.401 114.304 115.700 0.009 0.000 2.383 127 S HA -0.226 4.250 4.470 0.009 0.000 0.227 127 S C 1.797 176.427 174.600 0.051 0.000 1.026 127 S CA 1.031 59.245 58.200 0.023 0.000 0.981 127 S CB -0.237 62.977 63.200 0.023 0.000 0.818 127 S HN 0.539 nan 8.310 nan 0.000 0.472 128 Q N 0.784 120.622 119.800 0.064 0.000 2.083 128 Q HA 0.148 4.493 4.340 0.009 0.000 0.198 128 Q C 2.657 178.753 176.000 0.159 0.000 0.969 128 Q CA 1.212 57.076 55.803 0.103 0.000 0.838 128 Q CB -0.483 28.310 28.738 0.091 0.000 0.900 128 Q HN 0.766 nan 8.270 nan 0.000 0.436 129 A N 1.392 124.286 122.820 0.122 0.000 1.877 129 A HA -0.213 4.112 4.320 0.009 0.000 0.216 129 A C 2.004 179.652 177.584 0.108 0.000 1.186 129 A CA 1.315 53.412 52.037 0.101 0.000 0.620 129 A CB -0.436 18.376 19.000 -0.313 0.000 0.822 129 A HN 0.201 nan 8.150 nan 0.000 0.443 130 R N -0.467 120.057 120.500 0.041 0.000 2.083 130 R HA -0.171 4.174 4.340 0.009 0.000 0.237 130 R C 2.112 178.485 176.300 0.122 0.000 1.137 130 R CA 1.606 57.740 56.100 0.057 0.000 0.951 130 R CB -0.553 29.760 30.300 0.021 0.000 0.851 130 R HN 0.762 nan 8.270 nan 0.000 0.434 131 D N 0.164 120.644 120.400 0.134 0.000 2.117 131 D HA -0.200 4.446 4.640 0.009 0.000 0.197 131 D C 1.762 178.182 176.300 0.201 0.000 0.987 131 D CA 1.044 55.133 54.000 0.148 0.000 0.829 131 D CB -0.004 40.878 40.800 0.136 0.000 0.961 131 D HN 0.114 nan 8.370 nan 0.000 0.460 132 F N 1.665 121.701 119.950 0.143 0.000 2.134 132 F HA -0.151 4.381 4.527 0.007 0.000 0.299 132 F C 2.202 178.143 175.800 0.234 0.000 1.097 132 F CA 0.918 59.037 58.000 0.199 0.000 1.264 132 F CB -0.313 38.815 39.000 0.213 0.000 1.001 132 F HN -0.086 nan 8.300 nan 0.000 0.479 133 I N 0.973 121.566 120.570 0.037 0.000 2.226 133 I HA -0.302 3.874 4.170 0.009 0.000 0.245 133 I C 1.943 178.111 176.117 0.086 0.000 1.100 133 I CA 1.184 62.511 61.300 0.044 0.000 1.374 133 I CB -1.677 36.462 38.000 0.230 0.000 1.057 133 I HN 0.226 nan 8.210 nan 0.000 0.413 134 N N 1.064 119.838 118.700 0.123 0.000 2.104 134 N HA -0.202 4.543 4.740 0.009 0.000 0.190 134 N C 1.840 177.293 175.510 -0.094 0.000 1.024 134 N CA 1.161 54.251 53.050 0.067 0.000 0.853 134 N CB -0.409 38.161 38.487 0.139 0.000 1.008 134 N HN 0.505 nan 8.380 nan 0.000 0.424 135 Q N -0.651 119.100 119.800 -0.083 0.000 2.084 135 Q HA -0.174 4.171 4.340 0.009 0.000 0.202 135 Q C 1.793 177.558 176.000 -0.392 0.000 0.978 135 Q CA 1.279 57.027 55.803 -0.091 0.000 0.844 135 Q CB -0.258 28.551 28.738 0.118 0.000 0.898 135 Q HN 0.475 nan 8.270 nan 0.000 0.426 136 Y N -0.053 119.772 120.300 -0.792 0.000 2.145 136 Y HA -0.288 4.266 4.550 0.007 0.000 0.286 136 Y C 1.728 177.084 175.900 -0.907 0.000 1.145 136 Y CA 1.581 58.948 58.100 -1.221 0.000 1.148 136 Y CB -0.386 37.429 38.460 -1.075 0.000 0.981 136 Y HN 0.076 nan 8.280 nan 0.000 0.507 137 Y N -0.202 119.748 120.300 -0.584 0.000 2.274 137 Y HA -0.221 4.335 4.550 0.010 0.000 0.290 137 Y C 2.778 178.360 175.900 -0.529 0.000 1.145 137 Y CA 1.697 59.425 58.100 -0.620 0.000 1.203 137 Y CB -0.648 37.300 38.460 -0.854 0.000 0.984 137 Y HN 0.086 nan 8.280 nan 0.000 0.533 138 S N -0.474 115.023 115.700 -0.339 0.000 2.370 138 S HA -0.243 4.232 4.470 0.009 0.000 0.226 138 S C 2.210 176.639 174.600 -0.285 0.000 1.033 138 S CA 1.676 59.732 58.200 -0.240 0.000 1.011 138 S CB -0.679 62.429 63.200 -0.155 0.000 0.852 138 S HN 0.646 nan 8.310 nan 0.000 0.457 139 S N 1.787 117.218 115.700 -0.449 0.000 2.481 139 S HA 0.040 4.516 4.470 0.009 0.000 0.231 139 S C 1.590 175.946 174.600 -0.407 0.000 0.996 139 S CA 0.716 58.687 58.200 -0.381 0.000 0.942 139 S CB -0.714 62.190 63.200 -0.493 0.000 0.768 139 S HN 0.743 nan 8.310 nan 0.000 0.520 140 I N -3.445 116.793 120.570 -0.553 0.000 4.018 140 I HA 0.413 4.588 4.170 0.009 0.000 0.337 140 I C -0.197 175.767 176.117 -0.256 0.000 1.327 140 I CA -0.449 60.593 61.300 -0.430 0.000 1.100 140 I CB 0.075 37.710 38.000 -0.608 0.000 1.025 140 I HN -0.119 nan 8.210 nan 0.000 0.396 141 K N 2.008 122.275 120.400 -0.222 0.000 3.167 141 K HA -0.121 4.204 4.320 0.009 0.000 0.272 141 K C -0.165 176.388 176.600 -0.078 0.000 1.137 141 K CA 0.442 56.653 56.287 -0.126 0.000 0.800 141 K CB -1.803 30.642 32.500 -0.092 0.000 1.253 141 K HN 0.534 nan 8.250 nan 0.000 0.497 142 R N -0.112 120.351 120.500 -0.062 0.000 2.700 142 R HA 0.104 4.449 4.340 0.009 0.000 0.399 142 R C 0.179 176.514 176.300 0.058 0.000 1.115 142 R CA -0.251 55.876 56.100 0.044 0.000 1.058 142 R CB 0.947 31.340 30.300 0.156 0.000 1.389 142 R HN 0.165 nan 8.270 nan 0.000 0.582 143 S N -0.231 115.463 115.700 -0.009 0.000 2.510 143 S HA 0.341 4.816 4.470 0.009 0.000 0.279 143 S C 1.316 175.996 174.600 0.133 0.000 1.284 143 S CA 1.158 59.363 58.200 0.008 0.000 1.059 143 S CB 0.498 63.676 63.200 -0.037 0.000 0.901 143 S HN 0.738 nan 8.310 nan 0.000 0.491 144 G N 3.257 112.262 108.800 0.342 0.000 2.176 144 G HA2 -0.289 3.676 3.960 0.009 0.000 0.253 144 G HA3 -0.289 3.676 3.960 0.009 0.000 0.253 144 G C 0.319 175.237 174.900 0.031 0.000 0.979 144 G CA 0.454 45.623 45.100 0.114 0.000 0.641 144 G HN 1.591 nan 8.290 nan 0.000 0.530 145 S N -0.631 115.101 115.700 0.054 0.000 2.608 145 S HA 0.439 4.914 4.470 0.009 0.000 0.261 145 S C 1.309 175.879 174.600 -0.049 0.000 1.314 145 S CA 0.797 58.999 58.200 0.004 0.000 0.992 145 S CB 1.433 64.650 63.200 0.028 0.000 0.935 145 S HN 0.517 nan 8.310 nan 0.000 0.564 146 Q N 0.639 120.415 119.800 -0.040 0.000 2.084 146 Q HA -0.106 4.239 4.340 0.009 0.000 0.202 146 Q C 2.275 178.232 176.000 -0.071 0.000 0.978 146 Q CA 1.580 57.350 55.803 -0.054 0.000 0.844 146 Q CB -0.756 27.965 28.738 -0.028 0.000 0.898 146 Q HN 0.936 nan 8.270 nan 0.000 0.426 147 A N -0.056 122.738 122.820 -0.043 0.000 1.902 147 A HA -0.246 4.079 4.320 0.009 0.000 0.217 147 A C 1.875 179.296 177.584 -0.272 0.000 1.181 147 A CA 1.677 53.696 52.037 -0.030 0.000 0.623 147 A CB -1.023 18.052 19.000 0.126 0.000 0.818 147 A HN 0.688 nan 8.150 nan 0.000 0.443 148 H N -0.529 118.130 119.070 -0.684 0.000 2.290 148 H HA -0.132 4.429 4.556 0.009 0.000 0.298 148 H C 1.906 176.910 175.328 -0.540 0.000 1.087 148 H CA 1.407 56.762 56.048 -1.154 0.000 1.291 148 H CB 0.113 29.399 29.762 -0.793 0.000 1.369 148 H HN 0.440 nan 8.280 nan 0.000 0.492 149 E N 0.687 120.658 120.200 -0.382 0.000 2.110 149 E HA -0.159 4.197 4.350 0.009 0.000 0.193 149 E C 2.117 178.603 176.600 -0.190 0.000 0.988 149 E CA 0.942 57.152 56.400 -0.317 0.000 0.804 149 E CB -0.165 29.401 29.700 -0.224 0.000 0.745 149 E HN 0.688 nan 8.360 nan 0.000 0.458 150 E N 0.473 120.590 120.200 -0.137 0.000 2.072 150 E HA -0.171 4.184 4.350 0.009 0.000 0.191 150 E C 2.173 178.749 176.600 -0.041 0.000 0.985 150 E CA 0.798 57.157 56.400 -0.069 0.000 0.801 150 E CB -0.034 29.646 29.700 -0.034 0.000 0.750 150 E HN -0.066 nan 8.360 nan 0.000 0.452 151 R N 1.157 121.633 120.500 -0.040 0.000 2.081 151 R HA -0.099 4.246 4.340 0.009 0.000 0.235 151 R C 2.069 178.380 176.300 0.018 0.000 1.131 151 R CA 1.112 57.240 56.100 0.047 0.000 0.960 151 R CB -0.569 29.841 30.300 0.184 0.000 0.856 151 R HN 0.146 nan 8.270 nan 0.000 0.436 152 L N 0.207 121.401 121.223 -0.049 0.000 2.013 152 L HA -0.283 4.062 4.340 0.009 0.000 0.212 152 L C 2.574 179.402 176.870 -0.070 0.000 1.073 152 L CA 1.978 56.775 54.840 -0.072 0.000 0.753 152 L CB -0.450 41.517 42.059 -0.153 0.000 0.890 152 L HN 0.373 nan 8.230 nan 0.000 0.432 153 Q N -0.729 119.030 119.800 -0.068 0.000 2.119 153 Q HA -0.269 4.077 4.340 0.009 0.000 0.201 153 Q C 2.102 178.087 176.000 -0.027 0.000 0.972 153 Q CA 1.636 57.409 55.803 -0.050 0.000 0.847 153 Q CB -0.126 28.583 28.738 -0.048 0.000 0.903 153 Q HN 0.489 nan 8.270 nan 0.000 0.433 154 E N 0.256 120.451 120.200 -0.008 0.000 2.110 154 E HA -0.168 4.187 4.350 0.009 0.000 0.193 154 E C 1.880 178.491 176.600 0.019 0.000 0.988 154 E CA 1.005 57.418 56.400 0.021 0.000 0.804 154 E CB 0.221 29.950 29.700 0.048 0.000 0.745 154 E HN 0.124 nan 8.360 nan 0.000 0.458 155 V N 2.282 122.181 119.914 -0.025 0.000 2.283 155 V HA -0.251 3.874 4.120 0.009 0.000 0.243 155 V C 2.329 178.347 176.094 -0.126 0.000 1.039 155 V CA 2.205 64.432 62.300 -0.121 0.000 1.016 155 V CB -0.678 30.966 31.823 -0.298 0.000 0.650 155 V HN 0.440 nan 8.190 nan 0.000 0.449 156 E N 1.466 121.604 120.200 -0.102 0.000 2.118 156 E HA -0.234 4.121 4.350 0.009 0.000 0.195 156 E C 2.179 178.763 176.600 -0.028 0.000 0.992 156 E CA 1.611 57.970 56.400 -0.069 0.000 0.804 156 E CB -0.486 29.179 29.700 -0.059 0.000 0.741 156 E HN 0.537 nan 8.360 nan 0.000 0.458 157 A N 1.795 124.607 122.820 -0.013 0.000 1.898 157 A HA -0.232 4.093 4.320 0.009 0.000 0.216 157 A C 2.150 179.751 177.584 0.029 0.000 1.181 157 A CA 1.588 53.630 52.037 0.008 0.000 0.620 157 A CB -0.538 18.470 19.000 0.012 0.000 0.819 157 A HN 0.369 nan 8.150 nan 0.000 0.442 158 E N -0.274 119.954 120.200 0.047 0.000 2.077 158 E HA -0.135 4.220 4.350 0.009 0.000 0.193 158 E C 1.859 178.506 176.600 0.079 0.000 0.989 158 E CA 1.490 57.943 56.400 0.087 0.000 0.800 158 E CB -0.089 29.701 29.700 0.149 0.000 0.746 158 E HN 0.333 nan 8.360 nan 0.000 0.452 159 V N 1.018 120.966 119.914 0.058 0.000 2.358 159 V HA -0.200 3.925 4.120 0.009 0.000 0.246 159 V C 2.398 178.510 176.094 0.031 0.000 1.047 159 V CA 1.590 63.921 62.300 0.051 0.000 1.035 159 V CB -0.653 31.185 31.823 0.024 0.000 0.658 159 V HN 0.409 nan 8.190 nan 0.000 0.452 160 A N 0.258 123.088 122.820 0.018 0.000 2.024 160 A HA -0.205 4.120 4.320 0.009 0.000 0.220 160 A C 2.468 180.065 177.584 0.021 0.000 1.164 160 A CA 2.325 54.371 52.037 0.014 0.000 0.643 160 A CB -0.443 18.561 19.000 0.006 0.000 0.806 160 A HN 0.657 nan 8.150 nan 0.000 0.451 161 S N -2.001 113.718 115.700 0.031 0.000 2.506 161 S HA -0.002 4.473 4.470 0.009 0.000 0.219 161 S C 1.521 176.145 174.600 0.039 0.000 1.031 161 S CA 1.260 59.480 58.200 0.033 0.000 0.911 161 S CB -0.209 63.011 63.200 0.034 0.000 0.812 161 S HN 0.747 nan 8.310 nan 0.000 0.497 162 T N -4.273 110.310 114.554 0.048 0.000 2.958 162 T HA 0.539 4.894 4.350 0.009 0.000 0.256 162 T C 1.615 176.338 174.700 0.038 0.000 0.983 162 T CA 0.885 63.015 62.100 0.050 0.000 0.924 162 T CB 0.253 69.165 68.868 0.073 0.000 1.136 162 T HN 1.187 nan 8.240 nan 0.000 0.506 163 G N 0.489 109.311 108.800 0.037 0.000 2.241 163 G HA2 -0.203 3.762 3.960 0.009 0.000 0.244 163 G HA3 -0.203 3.762 3.960 0.009 0.000 0.244 163 G C 0.214 175.134 174.900 0.032 0.000 0.998 163 G CA 0.450 45.567 45.100 0.028 0.000 0.621 163 G HN 0.948 nan 8.290 nan 0.000 0.519 164 T N -0.855 113.716 114.554 0.028 0.000 2.742 164 T HA 0.753 5.108 4.350 0.009 0.000 0.282 164 T C -0.735 174.006 174.700 0.067 0.000 1.025 164 T CA 0.356 62.456 62.100 -0.000 0.000 1.020 164 T CB 1.602 70.386 68.868 -0.139 0.000 1.317 164 T HN 1.345 nan 8.240 nan 0.000 0.538 165 Y N -0.923 119.240 120.300 -0.228 0.000 2.829 165 Y HA 0.782 5.337 4.550 0.008 0.000 0.322 165 Y C -1.205 174.426 175.900 -0.449 0.000 1.357 165 Y CA -1.189 56.785 58.100 -0.209 0.000 1.081 165 Y CB 0.952 39.385 38.460 -0.045 0.000 1.339 165 Y HN 0.622 nan 8.280 nan 0.000 0.469 166 H N 0.988 120.024 119.070 -0.056 0.000 2.806 166 H HA 0.517 5.078 4.556 0.009 0.000 0.367 166 H C -1.237 174.100 175.328 0.015 0.000 1.136 166 H CA -0.805 55.181 56.048 -0.104 0.000 1.178 166 H CB 2.489 32.252 29.762 0.001 0.000 1.718 166 H HN 0.639 nan 8.280 nan 0.000 0.540 167 L N 2.589 123.874 121.223 0.103 0.000 2.350 167 L HA 0.364 4.709 4.340 0.009 0.000 0.275 167 L C 1.094 178.029 176.870 0.107 0.000 1.099 167 L CA -0.618 54.305 54.840 0.139 0.000 0.808 167 L CB 0.715 42.834 42.059 0.100 0.000 1.149 167 L HN 0.336 nan 8.230 nan 0.000 0.442 168 R N 1.352 121.896 120.500 0.072 0.000 2.738 168 R HA -0.012 4.333 4.340 0.009 0.000 0.268 168 R C 0.960 177.254 176.300 -0.009 0.000 1.062 168 R CA -0.289 55.821 56.100 0.018 0.000 1.158 168 R CB 0.658 30.942 30.300 -0.026 0.000 1.046 168 R HN 0.660 nan 8.270 nan 0.000 0.493 169 E N 0.858 121.052 120.200 -0.009 0.000 2.085 169 E HA -0.210 4.145 4.350 0.009 0.000 0.194 169 E C 1.724 178.319 176.600 -0.009 0.000 0.994 169 E CA 1.952 58.342 56.400 -0.016 0.000 0.801 169 E CB 0.126 29.819 29.700 -0.012 0.000 0.743 169 E HN 0.673 nan 8.360 nan 0.000 0.453 170 S N -0.141 115.554 115.700 -0.008 0.000 2.453 170 S HA -0.118 4.357 4.470 0.009 0.000 0.231 170 S C 1.623 176.250 174.600 0.046 0.000 1.005 170 S CA 0.918 59.148 58.200 0.049 0.000 0.949 170 S CB -0.127 63.134 63.200 0.103 0.000 0.774 170 S HN 0.278 nan 8.310 nan 0.000 0.510 171 E N 0.812 120.908 120.200 -0.173 0.000 2.072 171 E HA -0.015 4.341 4.350 0.009 0.000 0.190 171 E C 1.990 178.745 176.600 0.259 0.000 0.982 171 E CA 0.968 57.308 56.400 -0.100 0.000 0.803 171 E CB -0.313 29.311 29.700 -0.126 0.000 0.755 171 E HN 0.421 nan 8.360 nan 0.000 0.453 172 L N 0.985 122.253 121.223 0.075 0.000 2.012 172 L HA -0.177 4.168 4.340 0.009 0.000 0.210 172 L C 2.198 179.063 176.870 -0.008 0.000 1.073 172 L CA 1.474 56.290 54.840 -0.041 0.000 0.748 172 L CB -0.399 41.574 42.059 -0.143 0.000 0.891 172 L HN -0.050 nan 8.230 nan 0.000 0.431 173 V N -0.500 119.445 119.914 0.051 0.000 2.261 173 V HA -0.317 3.808 4.120 0.009 0.000 0.246 173 V C 2.339 178.531 176.094 0.164 0.000 1.047 173 V CA 2.146 64.485 62.300 0.065 0.000 1.015 173 V CB -0.963 30.900 31.823 0.067 0.000 0.642 173 V HN 0.577 nan 8.190 nan 0.000 0.446 174 F N 2.092 122.137 119.950 0.157 0.000 2.095 174 F HA -0.109 4.423 4.527 0.007 0.000 0.298 174 F C 2.135 178.075 175.800 0.234 0.000 1.104 174 F CA 1.880 60.019 58.000 0.233 0.000 1.232 174 F CB -0.923 38.289 39.000 0.354 0.000 0.987 174 F HN 0.122 nan 8.300 nan 0.000 0.475 175 G N -0.344 108.535 108.800 0.133 0.000 2.402 175 G HA2 -0.171 3.794 3.960 0.009 0.000 0.216 175 G HA3 -0.171 3.794 3.960 0.009 0.000 0.216 175 G C 1.824 176.575 174.900 -0.247 0.000 1.162 175 G CA 0.810 45.873 45.100 -0.063 0.000 0.777 175 G HN 0.650 nan 8.290 nan 0.000 0.539 176 A N 0.893 123.600 122.820 -0.187 0.000 1.902 176 A HA -0.015 4.310 4.320 0.009 0.000 0.217 176 A C 2.302 179.852 177.584 -0.056 0.000 1.181 176 A CA 1.959 53.886 52.037 -0.183 0.000 0.623 176 A CB -0.358 18.571 19.000 -0.119 0.000 0.818 176 A HN 0.369 nan 8.150 nan 0.000 0.443 177 K N -1.123 119.292 120.400 0.025 0.000 2.097 177 K HA -0.188 4.137 4.320 0.009 0.000 0.206 177 K C 2.335 178.964 176.600 0.049 0.000 1.049 177 K CA 1.626 58.037 56.287 0.208 0.000 0.933 177 K CB -0.107 32.580 32.500 0.311 0.000 0.717 177 K HN 0.493 nan 8.250 nan 0.000 0.442 178 Q N 0.591 120.229 119.800 -0.270 0.000 2.172 178 Q HA -0.027 4.318 4.340 0.009 0.000 0.200 178 Q C 1.816 177.620 176.000 -0.327 0.000 0.964 178 Q CA 1.404 56.938 55.803 -0.448 0.000 0.855 178 Q CB -0.080 28.257 28.738 -0.668 0.000 0.918 178 Q HN 0.316 nan 8.270 nan 0.000 0.444 179 A N -0.493 122.124 122.820 -0.339 0.000 1.933 179 A HA -0.185 4.140 4.320 0.009 0.000 0.218 179 A C 1.778 179.268 177.584 -0.156 0.000 1.175 179 A CA 1.437 53.195 52.037 -0.465 0.000 0.628 179 A CB -1.106 17.261 19.000 -1.056 0.000 0.814 179 A HN 0.715 nan 8.150 nan 0.000 0.444 180 W N 0.794 122.014 121.300 -0.132 0.000 2.380 180 W HA -0.107 4.556 4.660 0.006 0.000 0.317 180 W C 2.315 178.785 176.519 -0.082 0.000 1.196 180 W CA 1.463 58.834 57.345 0.044 0.000 1.307 180 W CB -0.883 28.623 29.460 0.077 0.000 1.157 180 W HN 0.341 nan 8.180 nan 0.000 0.483 181 R N 0.252 120.643 120.500 -0.182 0.000 2.140 181 R HA -0.260 4.085 4.340 0.009 0.000 0.250 181 R C 1.622 177.742 176.300 -0.301 0.000 1.150 181 R CA 2.128 57.913 56.100 -0.526 0.000 0.966 181 R CB -0.664 29.032 30.300 -1.007 0.000 0.869 181 R HN 0.164 nan 8.270 nan 0.000 0.445 182 N N -0.066 118.505 118.700 -0.215 0.000 2.467 182 N HA 0.018 4.763 4.740 0.009 0.000 0.184 182 N C -0.366 175.082 175.510 -0.103 0.000 1.106 182 N CA 0.710 53.661 53.050 -0.164 0.000 0.892 182 N CB 0.313 38.701 38.487 -0.166 0.000 0.969 182 N HN 0.193 nan 8.380 nan 0.000 0.454 183 A N 1.903 124.712 122.820 -0.017 0.000 2.475 183 A HA 0.235 4.560 4.320 0.009 0.000 0.293 183 A C -1.307 176.260 177.584 -0.029 0.000 1.252 183 A CA -0.922 51.119 52.037 0.006 0.000 0.920 183 A CB 0.285 19.357 19.000 0.120 0.000 1.125 183 A HN 0.015 nan 8.150 nan 0.000 0.528 184 P HA -0.080 nan 4.420 nan 0.000 0.223 184 P C 1.108 178.361 177.300 -0.079 0.000 1.151 184 P CA 1.039 64.083 63.100 -0.093 0.000 0.787 184 P CB 0.186 31.794 31.700 -0.153 0.000 0.788 185 R N -2.139 118.278 120.500 -0.138 0.000 2.317 185 R HA 0.144 4.489 4.340 0.009 0.000 0.208 185 R C 0.289 176.599 176.300 0.016 0.000 0.914 185 R CA -0.087 55.936 56.100 -0.128 0.000 1.060 185 R CB -0.306 29.700 30.300 -0.490 0.000 1.015 185 R HN 0.168 nan 8.270 nan 0.000 0.498 186 C N 0.606 119.916 119.300 0.016 0.000 2.265 186 C HA 0.219 4.685 4.460 0.009 0.000 0.332 186 C C 1.966 176.946 174.990 -0.016 0.000 1.248 186 C CA -0.670 58.389 59.018 0.068 0.000 1.727 186 C CB 0.466 28.321 27.740 0.192 0.000 2.348 186 C HN 0.264 nan 8.230 nan 0.000 0.519 187 V N 6.046 125.896 119.914 -0.107 0.000 3.041 187 V HA 0.127 4.252 4.120 0.009 0.000 0.260 187 V C 1.990 178.130 176.094 0.077 0.000 1.105 187 V CA 2.260 64.412 62.300 -0.246 0.000 1.125 187 V CB -0.288 31.398 31.823 -0.229 0.000 0.730 187 V HN 1.090 nan 8.190 nan 0.000 0.479 188 G N -0.634 108.241 108.800 0.125 0.000 3.210 188 G HA2 -0.050 3.915 3.960 0.009 0.000 0.220 188 G HA3 -0.050 3.915 3.960 0.009 0.000 0.220 188 G C 1.305 176.266 174.900 0.101 0.000 1.200 188 G CA -0.269 44.922 45.100 0.151 0.000 0.834 188 G HN 0.456 nan 8.290 nan 0.000 0.524 189 R N -0.347 120.131 120.500 -0.036 0.000 2.316 189 R HA 0.193 4.538 4.340 0.009 0.000 0.202 189 R C 1.990 177.880 176.300 -0.683 0.000 1.029 189 R CA -0.031 55.752 56.100 -0.528 0.000 1.018 189 R CB -0.112 29.826 30.300 -0.603 0.000 0.888 189 R HN 0.434 nan 8.270 nan 0.000 0.471 190 I N 0.913 121.273 120.570 -0.349 0.000 2.567 190 I HA -0.248 3.927 4.170 0.009 0.000 0.257 190 I C 1.287 177.314 176.117 -0.150 0.000 1.184 190 I CA 1.255 62.488 61.300 -0.112 0.000 1.451 190 I CB 0.184 38.216 38.000 0.054 0.000 1.089 190 I HN 0.208 nan 8.210 nan 0.000 0.441 191 Q N 0.510 120.175 119.800 -0.225 0.000 2.444 191 Q HA -0.119 4.226 4.340 0.009 0.000 0.206 191 Q C 1.650 177.278 176.000 -0.621 0.000 0.948 191 Q CA 0.454 56.120 55.803 -0.228 0.000 0.946 191 Q CB -0.219 28.547 28.738 0.048 0.000 1.027 191 Q HN 0.778 nan 8.270 nan 0.000 0.513 192 W N -0.041 120.628 121.300 -1.052 0.000 2.331 192 W HA -0.114 4.553 4.660 0.011 0.000 0.291 192 W C 1.207 177.425 176.519 -0.500 0.000 1.214 192 W CA 1.169 57.689 57.345 -1.376 0.000 1.228 192 W CB -1.206 27.626 29.460 -1.047 0.000 1.135 192 W HN 0.087 nan 8.180 nan 0.000 0.537 193 G N 1.167 109.235 108.800 -1.221 0.000 2.598 193 G HA2 -0.170 3.795 3.960 0.009 0.000 0.215 193 G HA3 -0.170 3.795 3.960 0.009 0.000 0.215 193 G C 0.792 175.452 174.900 -0.401 0.000 1.131 193 G CA 0.039 44.490 45.100 -1.080 0.000 0.785 193 G HN 0.240 nan 8.290 nan 0.000 0.539 194 K N 0.213 120.479 120.400 -0.224 0.000 2.484 194 K HA 0.500 4.825 4.320 0.009 0.000 0.226 194 K C -1.746 174.962 176.600 0.180 0.000 1.031 194 K CA -0.699 55.579 56.287 -0.015 0.000 1.026 194 K CB 0.444 32.954 32.500 0.016 0.000 1.412 194 K HN 0.069 nan 8.250 nan 0.000 0.492 195 L N 3.176 124.492 121.223 0.156 0.000 2.482 195 L HA 0.297 4.642 4.340 0.009 0.000 0.269 195 L C -1.240 175.637 176.870 0.012 0.000 0.967 195 L CA -0.361 54.597 54.840 0.196 0.000 0.851 195 L CB 1.905 44.169 42.059 0.341 0.000 1.242 195 L HN 0.439 nan 8.230 nan 0.000 0.404 196 Q N 3.136 122.889 119.800 -0.078 0.000 2.281 196 Q HA 0.436 4.781 4.340 0.009 0.000 0.267 196 Q C -1.331 174.365 176.000 -0.507 0.000 1.053 196 Q CA 0.119 55.707 55.803 -0.359 0.000 0.905 196 Q CB 0.930 29.346 28.738 -0.536 0.000 1.195 196 Q HN 0.534 nan 8.270 nan 0.000 0.398 197 V N 6.603 126.249 119.914 -0.447 0.000 2.348 197 V HA 0.308 4.434 4.120 0.009 0.000 0.270 197 V C -0.529 175.286 176.094 -0.465 0.000 1.037 197 V CA -0.499 61.590 62.300 -0.352 0.000 0.872 197 V CB -0.097 31.618 31.823 -0.181 0.000 1.002 197 V HN 0.618 nan 8.190 nan 0.000 0.464 198 F N 2.728 122.549 119.950 -0.214 0.000 2.424 198 F HA 0.326 4.855 4.527 0.004 0.000 0.356 198 F C 0.720 176.350 175.800 -0.284 0.000 1.110 198 F CA -0.739 57.120 58.000 -0.235 0.000 1.161 198 F CB 0.693 39.553 39.000 -0.232 0.000 1.115 198 F HN 0.402 nan 8.300 nan 0.000 0.507 199 D N 3.213 123.573 120.400 -0.067 0.000 2.339 199 D HA 0.379 5.024 4.640 0.009 0.000 0.241 199 D C -0.046 176.062 176.300 -0.319 0.000 1.183 199 D CA 0.150 54.040 54.000 -0.183 0.000 0.859 199 D CB 1.183 41.917 40.800 -0.110 0.000 1.067 199 D HN 0.643 nan 8.370 nan 0.000 0.484 200 A N 4.615 127.093 122.820 -0.570 0.000 2.676 200 A HA 0.167 4.492 4.320 0.009 0.000 0.297 200 A C 1.398 178.655 177.584 -0.546 0.000 1.132 200 A CA -0.411 51.045 52.037 -0.969 0.000 0.972 200 A CB 0.105 17.983 19.000 -1.869 0.000 1.197 200 A HN 0.525 nan 8.150 nan 0.000 0.524 201 R N 0.508 120.837 120.500 -0.285 0.000 2.323 201 R HA -0.046 4.300 4.340 0.009 0.000 0.198 201 R C 0.613 176.866 176.300 -0.078 0.000 0.988 201 R CA 1.080 57.094 56.100 -0.143 0.000 1.041 201 R CB 0.103 30.380 30.300 -0.039 0.000 0.926 201 R HN 0.654 nan 8.270 nan 0.000 0.476 202 D N -0.608 119.763 120.400 -0.050 0.000 2.350 202 D HA -0.071 4.575 4.640 0.009 0.000 0.213 202 D C 0.479 176.845 176.300 0.110 0.000 1.031 202 D CA -0.244 53.781 54.000 0.042 0.000 0.861 202 D CB -0.553 40.293 40.800 0.077 0.000 0.926 202 D HN -0.019 nan 8.370 nan 0.000 0.520 203 C N 2.006 121.367 119.300 0.102 0.000 2.523 203 C HA 0.275 4.740 4.460 0.009 0.000 0.406 203 C C 1.600 176.758 174.990 0.280 0.000 1.449 203 C CA 0.674 59.840 59.018 0.247 0.000 1.588 203 C CB -0.839 27.083 27.740 0.304 0.000 2.514 203 C HN 0.460 nan 8.230 nan 0.000 0.606 204 S N 2.681 118.575 115.700 0.324 0.000 2.819 204 S HA 0.327 4.802 4.470 0.009 0.000 0.249 204 S C -0.033 174.729 174.600 0.270 0.000 1.030 204 S CA 0.207 58.612 58.200 0.342 0.000 1.052 204 S CB -0.188 63.140 63.200 0.214 0.000 1.017 204 S HN 1.283 nan 8.310 nan 0.000 0.576 205 S N -0.330 115.535 115.700 0.275 0.000 2.596 205 S HA 0.807 5.282 4.470 0.009 0.000 0.270 205 S C 0.784 175.481 174.600 0.163 0.000 1.155 205 S CA -0.269 58.032 58.200 0.169 0.000 0.827 205 S CB 0.935 64.213 63.200 0.131 0.000 1.130 205 S HN 0.461 nan 8.310 nan 0.000 0.467 206 A N 0.804 123.693 122.820 0.116 0.000 1.930 206 A HA -0.039 4.286 4.320 0.009 0.000 0.217 206 A C 2.124 179.707 177.584 -0.001 0.000 1.175 206 A CA 2.134 54.233 52.037 0.104 0.000 0.627 206 A CB -1.299 17.829 19.000 0.212 0.000 0.815 206 A HN 0.921 nan 8.150 nan 0.000 0.443 207 Q N 0.231 120.112 119.800 0.136 0.000 2.061 207 Q HA -0.224 4.121 4.340 0.009 0.000 0.204 207 Q C 1.916 177.912 176.000 -0.006 0.000 0.984 207 Q CA 2.450 58.286 55.803 0.054 0.000 0.846 207 Q CB -0.394 28.456 28.738 0.187 0.000 0.902 207 Q HN 0.750 nan 8.270 nan 0.000 0.421 208 E N -0.917 119.325 120.200 0.071 0.000 2.106 208 E HA -0.172 4.184 4.350 0.009 0.000 0.192 208 E C 1.917 178.640 176.600 0.205 0.000 0.984 208 E CA 1.190 57.653 56.400 0.104 0.000 0.806 208 E CB -0.095 29.709 29.700 0.172 0.000 0.750 208 E HN 0.484 nan 8.360 nan 0.000 0.458 209 M N -0.142 119.558 119.600 0.167 0.000 2.106 209 M HA -0.176 4.309 4.480 0.009 0.000 0.259 209 M C 2.169 178.525 176.300 0.094 0.000 1.068 209 M CA 1.389 56.759 55.300 0.116 0.000 1.100 209 M CB -0.455 31.991 32.600 -0.257 0.000 1.351 209 M HN 0.175 nan 8.290 nan 0.000 0.404 210 F N 1.479 121.229 119.950 -0.333 0.000 2.075 210 F HA -0.194 4.339 4.527 0.011 0.000 0.297 210 F C 2.375 178.059 175.800 -0.194 0.000 1.113 210 F CA 2.015 59.751 58.000 -0.440 0.000 1.218 210 F CB -0.852 37.527 39.000 -1.035 0.000 0.984 210 F HN 0.050 nan 8.300 nan 0.000 0.472 211 T N -0.188 114.221 114.554 -0.242 0.000 2.635 211 T HA -0.282 4.073 4.350 0.009 0.000 0.267 211 T C 1.745 176.287 174.700 -0.263 0.000 1.040 211 T CA 2.106 64.018 62.100 -0.313 0.000 1.156 211 T CB -0.908 67.815 68.868 -0.242 0.000 0.863 211 T HN 0.290 nan 8.240 nan 0.000 0.430 212 Y N 0.949 121.193 120.300 -0.093 0.000 2.151 212 Y HA -0.081 4.473 4.550 0.007 0.000 0.284 212 Y C 2.260 178.104 175.900 -0.094 0.000 1.166 212 Y CA 0.625 58.679 58.100 -0.077 0.000 1.163 212 Y CB -0.634 37.861 38.460 0.058 0.000 0.974 212 Y HN 0.213 nan 8.280 nan 0.000 0.511 213 I N -1.813 118.822 120.570 0.107 0.000 2.315 213 I HA -0.330 3.845 4.170 0.009 0.000 0.248 213 I C 2.343 178.391 176.117 -0.115 0.000 1.117 213 I CA 0.873 62.181 61.300 0.013 0.000 1.404 213 I CB -0.442 37.566 38.000 0.014 0.000 1.071 213 I HN 0.257 nan 8.210 nan 0.000 0.419 214 C N 0.719 119.834 119.300 -0.308 0.000 2.429 214 C HA -0.132 4.333 4.460 0.009 0.000 0.277 214 C C 2.639 177.522 174.990 -0.179 0.000 1.262 214 C CA 0.855 59.677 59.018 -0.327 0.000 1.733 214 C CB -1.363 26.039 27.740 -0.563 0.000 2.010 214 C HN 0.545 nan 8.230 nan 0.000 0.483 215 N N 0.038 118.622 118.700 -0.193 0.000 2.104 215 N HA -0.157 4.588 4.740 0.009 0.000 0.190 215 N C 1.414 176.829 175.510 -0.159 0.000 1.024 215 N CA 1.554 54.490 53.050 -0.191 0.000 0.853 215 N CB -0.885 37.432 38.487 -0.284 0.000 1.008 215 N HN 0.751 nan 8.380 nan 0.000 0.424 216 H N 0.447 119.364 119.070 -0.254 0.000 2.319 216 H HA 0.017 4.579 4.556 0.011 0.000 0.299 216 H C 2.092 177.441 175.328 0.036 0.000 1.092 216 H CA 1.674 57.641 56.048 -0.136 0.000 1.302 216 H CB -0.082 29.646 29.762 -0.056 0.000 1.373 216 H HN 0.113 nan 8.280 nan 0.000 0.497 217 I N 0.519 121.222 120.570 0.221 0.000 2.226 217 I HA -0.262 3.913 4.170 0.009 0.000 0.245 217 I C 2.430 178.619 176.117 0.119 0.000 1.100 217 I CA 1.407 62.804 61.300 0.162 0.000 1.374 217 I CB -0.243 37.779 38.000 0.036 0.000 1.057 217 I HN 0.304 nan 8.210 nan 0.000 0.413 218 K N -0.030 120.408 120.400 0.064 0.000 2.009 218 K HA -0.253 4.072 4.320 0.009 0.000 0.210 218 K C 2.238 178.892 176.600 0.091 0.000 1.049 218 K CA 1.936 58.253 56.287 0.051 0.000 0.929 218 K CB -0.464 32.043 32.500 0.012 0.000 0.714 218 K HN 0.235 nan 8.250 nan 0.000 0.440 219 Y N 1.325 121.634 120.300 0.015 0.000 2.097 219 Y HA -0.289 4.262 4.550 0.003 0.000 0.282 219 Y C 2.256 178.213 175.900 0.096 0.000 1.152 219 Y CA 1.730 59.873 58.100 0.073 0.000 1.136 219 Y CB -0.389 38.165 38.460 0.155 0.000 0.975 219 Y HN 0.072 nan 8.280 nan 0.000 0.498 220 A N -0.983 121.994 122.820 0.261 0.000 1.933 220 A HA -0.171 4.155 4.320 0.009 0.000 0.218 220 A C 2.193 179.844 177.584 0.112 0.000 1.175 220 A CA 2.275 54.434 52.037 0.204 0.000 0.628 220 A CB -1.214 17.950 19.000 0.273 0.000 0.814 220 A HN 0.532 nan 8.150 nan 0.000 0.444 221 T N -0.603 114.008 114.554 0.095 0.000 2.809 221 T HA -0.038 4.317 4.350 0.009 0.000 0.260 221 T C 1.024 175.736 174.700 0.019 0.000 1.039 221 T CA 1.005 63.152 62.100 0.078 0.000 1.141 221 T CB -0.333 68.579 68.868 0.074 0.000 0.869 221 T HN 0.632 nan 8.240 nan 0.000 0.437 222 N N 1.297 119.981 118.700 -0.027 0.000 2.714 222 N HA -0.246 4.499 4.740 0.009 0.000 0.252 222 N C -0.308 175.176 175.510 -0.042 0.000 1.014 222 N CA 0.456 53.462 53.050 -0.072 0.000 0.735 222 N CB -1.396 37.005 38.487 -0.144 0.000 0.924 222 N HN 0.460 nan 8.380 nan 0.000 0.540 223 R N -1.993 118.494 120.500 -0.021 0.000 3.502 223 R HA -0.225 4.120 4.340 0.009 0.000 0.266 223 R C 1.324 177.611 176.300 -0.022 0.000 1.077 223 R CA 1.225 57.313 56.100 -0.019 0.000 0.718 223 R CB -1.902 28.383 30.300 -0.025 0.000 1.120 223 R HN 0.996 nan 8.270 nan 0.000 0.457 224 G N -0.436 108.359 108.800 -0.008 0.000 2.284 224 G HA2 -0.319 3.646 3.960 0.009 0.000 0.216 224 G HA3 -0.319 3.646 3.960 0.009 0.000 0.216 224 G C -0.023 174.868 174.900 -0.015 0.000 1.009 224 G CA 0.021 45.116 45.100 -0.009 0.000 0.625 224 G HN 0.378 nan 8.290 nan 0.000 0.501 225 N N 1.600 120.278 118.700 -0.038 0.000 2.968 225 N HA 0.445 5.191 4.740 0.009 0.000 0.271 225 N C 0.339 175.822 175.510 -0.046 0.000 1.174 225 N CA -0.311 52.699 53.050 -0.068 0.000 1.096 225 N CB -0.323 38.117 38.487 -0.077 0.000 1.403 225 N HN 0.263 nan 8.380 nan 0.000 0.522 226 L N 2.141 123.365 121.223 0.003 0.000 2.483 226 L HA 0.205 4.550 4.340 0.009 0.000 0.276 226 L C 0.839 177.845 176.870 0.226 0.000 1.213 226 L CA 0.739 55.667 54.840 0.146 0.000 0.843 226 L CB 0.344 42.589 42.059 0.310 0.000 1.107 226 L HN 0.331 nan 8.230 nan 0.000 0.487 227 R N 1.190 121.833 120.500 0.239 0.000 2.532 227 R HA 0.424 4.769 4.340 0.009 0.000 0.297 227 R C -0.777 175.690 176.300 0.278 0.000 0.984 227 R CA -0.681 55.580 56.100 0.268 0.000 0.884 227 R CB 1.693 32.023 30.300 0.050 0.000 1.182 227 R HN 0.578 nan 8.270 nan 0.000 0.442 228 S N 1.475 117.328 115.700 0.256 0.000 2.549 228 S HA 0.442 4.918 4.470 0.009 0.000 0.286 228 S C -0.158 174.486 174.600 0.074 0.000 1.314 228 S CA -0.168 58.071 58.200 0.064 0.000 1.062 228 S CB 1.144 64.329 63.200 -0.025 0.000 0.865 228 S HN 0.707 nan 8.310 nan 0.000 0.498 229 A N 2.504 125.329 122.820 0.008 0.000 2.612 229 A HA 0.800 5.126 4.320 0.009 0.000 0.293 229 A C -1.286 176.325 177.584 0.045 0.000 1.075 229 A CA -0.663 51.331 52.037 -0.071 0.000 0.680 229 A CB 1.163 20.067 19.000 -0.160 0.000 1.279 229 A HN 0.794 nan 8.150 nan 0.000 0.411 230 I N 0.475 121.077 120.570 0.053 0.000 2.686 230 I HA 0.652 4.827 4.170 0.009 0.000 0.295 230 I C -1.032 175.221 176.117 0.227 0.000 1.114 230 I CA -0.165 61.288 61.300 0.255 0.000 1.038 230 I CB 2.409 40.511 38.000 0.169 0.000 1.238 230 I HN 0.618 nan 8.210 nan 0.000 0.420 231 T N 6.172 120.896 114.554 0.282 0.000 2.779 231 T HA 0.485 4.840 4.350 0.009 0.000 0.280 231 T C -0.799 173.741 174.700 -0.266 0.000 0.987 231 T CA -0.367 61.737 62.100 0.007 0.000 0.966 231 T CB 1.609 70.463 68.868 -0.023 0.000 0.933 231 T HN 0.269 nan 8.240 nan 0.000 0.442 232 V N 4.928 124.588 119.914 -0.423 0.000 2.357 232 V HA 0.493 4.618 4.120 0.009 0.000 0.284 232 V C -0.501 175.278 176.094 -0.526 0.000 1.018 232 V CA -0.842 61.223 62.300 -0.392 0.000 0.841 232 V CB 0.227 31.786 31.823 -0.439 0.000 0.991 232 V HN 0.729 nan 8.190 nan 0.000 0.437 233 F N 5.163 125.026 119.950 -0.145 0.000 2.362 233 F HA 0.538 5.071 4.527 0.010 0.000 0.311 233 F C -1.834 173.837 175.800 -0.215 0.000 1.161 233 F CA -2.434 55.383 58.000 -0.305 0.000 1.085 233 F CB 0.324 39.112 39.000 -0.354 0.000 1.311 233 F HN 0.289 nan 8.300 nan 0.000 0.524 234 P HA 0.018 nan 4.420 nan 0.000 0.267 234 P C -1.106 176.233 177.300 0.065 0.000 1.200 234 P CA -0.302 62.737 63.100 -0.102 0.000 0.772 234 P CB 0.261 31.847 31.700 -0.191 0.000 0.855 235 Q N 2.478 122.268 119.800 -0.016 0.000 2.417 235 Q HA 0.164 4.509 4.340 0.009 0.000 0.241 235 Q C 0.147 176.076 176.000 -0.118 0.000 1.008 235 Q CA -0.663 54.925 55.803 -0.359 0.000 0.901 235 Q CB 0.731 28.990 28.738 -0.798 0.000 1.259 235 Q HN 0.320 nan 8.270 nan 0.000 0.489 236 R N 0.309 120.719 120.500 -0.149 0.000 2.585 236 R HA 0.242 4.587 4.340 0.009 0.000 0.275 236 R C -1.152 175.104 176.300 -0.073 0.000 1.018 236 R CA 0.646 56.711 56.100 -0.057 0.000 1.072 236 R CB 0.198 30.453 30.300 -0.075 0.000 0.953 236 R HN 0.691 nan 8.270 nan 0.000 0.419 237 A N 5.689 128.501 122.820 -0.013 0.000 2.380 237 A HA 0.559 4.884 4.320 0.009 0.000 0.315 237 A C -2.419 175.162 177.584 -0.006 0.000 1.101 237 A CA -1.897 50.135 52.037 -0.009 0.000 0.771 237 A CB 1.202 20.226 19.000 0.039 0.000 1.287 237 A HN 0.634 nan 8.150 nan 0.000 0.436 238 P HA 0.138 nan 4.420 nan 0.000 0.257 238 P C 0.805 178.109 177.300 0.007 0.000 1.162 238 P CA 1.807 64.907 63.100 -0.000 0.000 0.762 238 P CB -0.079 31.624 31.700 0.006 0.000 0.753 239 G N 3.121 111.923 108.800 0.003 0.000 2.266 239 G HA2 -0.236 3.729 3.960 0.009 0.000 0.269 239 G HA3 -0.236 3.729 3.960 0.009 0.000 0.269 239 G C 0.067 174.972 174.900 0.007 0.000 0.863 239 G CA 0.086 45.189 45.100 0.005 0.000 1.268 239 G HN 0.790 nan 8.290 nan 0.000 0.426 240 R N 0.438 120.942 120.500 0.006 0.000 2.561 240 R HA 0.514 4.859 4.340 0.009 0.000 0.266 240 R C 0.612 176.909 176.300 -0.006 0.000 1.091 240 R CA 0.009 56.111 56.100 0.003 0.000 0.927 240 R CB 0.734 31.044 30.300 0.018 0.000 1.240 240 R HN 0.807 nan 8.270 nan 0.000 0.449 241 G N 2.076 110.860 108.800 -0.026 0.000 2.630 241 G HA2 0.033 3.998 3.960 0.009 0.000 0.236 241 G HA3 0.033 3.998 3.960 0.009 0.000 0.236 241 G C -0.404 174.465 174.900 -0.052 0.000 1.248 241 G CA -0.151 44.926 45.100 -0.039 0.000 0.844 241 G HN 0.565 nan 8.290 nan 0.000 0.588 242 D N -0.392 119.996 120.400 -0.020 0.000 2.283 242 D HA 0.326 4.971 4.640 0.009 0.000 0.248 242 D C -0.008 176.276 176.300 -0.026 0.000 1.072 242 D CA -0.010 54.009 54.000 0.033 0.000 0.929 242 D CB 0.834 41.672 40.800 0.063 0.000 1.182 242 D HN 0.116 nan 8.370 nan 0.000 0.433 243 F N 1.692 121.670 119.950 0.046 0.000 2.467 243 F HA 0.282 4.815 4.527 0.010 0.000 0.362 243 F C 1.102 176.929 175.800 0.044 0.000 1.090 243 F CA 0.069 58.082 58.000 0.021 0.000 1.202 243 F CB 0.533 39.537 39.000 0.007 0.000 1.113 243 F HN -0.195 nan 8.300 nan 0.000 0.541 244 R N 3.872 124.489 120.500 0.195 0.000 2.621 244 R HA 0.492 4.837 4.340 0.009 0.000 0.284 244 R C -1.116 175.322 176.300 0.231 0.000 0.998 244 R CA -0.906 55.323 56.100 0.216 0.000 0.895 244 R CB 2.179 32.634 30.300 0.258 0.000 1.195 244 R HN 0.618 nan 8.270 nan 0.000 0.450 245 I N 2.347 123.032 120.570 0.191 0.000 2.325 245 I HA 0.135 4.311 4.170 0.009 0.000 0.291 245 I C 0.634 176.956 176.117 0.341 0.000 1.019 245 I CA -0.347 61.073 61.300 0.199 0.000 1.302 245 I CB 0.934 38.989 38.000 0.093 0.000 1.401 245 I HN 0.516 nan 8.210 nan 0.000 0.485 246 W N 3.447 124.788 121.300 0.068 0.000 2.388 246 W HA -0.074 4.591 4.660 0.008 0.000 0.294 246 W C 0.951 177.580 176.519 0.183 0.000 1.212 246 W CA 0.080 57.534 57.345 0.182 0.000 1.271 246 W CB -0.939 28.619 29.460 0.163 0.000 1.126 246 W HN 0.405 nan 8.180 nan 0.000 0.535 247 N N 0.399 119.262 118.700 0.272 0.000 2.412 247 N HA -0.017 4.728 4.740 0.009 0.000 0.254 247 N C 1.323 176.898 175.510 0.108 0.000 1.232 247 N CA 0.936 54.069 53.050 0.139 0.000 0.880 247 N CB 0.654 39.158 38.487 0.030 0.000 1.076 247 N HN -0.046 nan 8.380 nan 0.000 0.458 248 S N 1.397 117.157 115.700 0.101 0.000 2.428 248 S HA -0.084 4.391 4.470 0.009 0.000 0.230 248 S C 0.388 174.986 174.600 -0.003 0.000 1.014 248 S CA 0.742 58.982 58.200 0.067 0.000 0.957 248 S CB 0.069 63.329 63.200 0.100 0.000 0.784 248 S HN 0.659 nan 8.310 nan 0.000 0.499 249 Q N -0.687 119.098 119.800 -0.026 0.000 2.451 249 Q HA 0.520 4.866 4.340 0.009 0.000 0.281 249 Q C 0.326 176.244 176.000 -0.136 0.000 1.099 249 Q CA -0.565 55.181 55.803 -0.095 0.000 0.806 249 Q CB 1.997 30.702 28.738 -0.055 0.000 1.419 249 Q HN 0.149 nan 8.270 nan 0.000 0.427 250 L N 0.137 121.253 121.223 -0.179 0.000 2.093 250 L HA 0.008 4.353 4.340 0.009 0.000 0.208 250 L C 0.433 177.158 176.870 -0.242 0.000 1.085 250 L CA 0.870 55.605 54.840 -0.176 0.000 0.755 250 L CB 0.135 42.085 42.059 -0.180 0.000 0.904 250 L HN 0.271 nan 8.230 nan 0.000 0.435 251 V N 0.997 120.681 119.914 -0.383 0.000 2.409 251 V HA 0.481 4.606 4.120 0.009 0.000 0.291 251 V C -0.226 175.351 176.094 -0.863 0.000 1.020 251 V CA -0.655 61.240 62.300 -0.674 0.000 0.848 251 V CB 1.554 32.818 31.823 -0.932 0.000 0.990 251 V HN 0.200 nan 8.190 nan 0.000 0.430 252 R N 2.824 122.930 120.500 -0.657 0.000 2.680 252 R HA 0.476 4.822 4.340 0.009 0.000 0.269 252 R C -1.880 174.196 176.300 -0.374 0.000 1.026 252 R CA -0.824 55.013 56.100 -0.438 0.000 0.889 252 R CB 2.315 32.517 30.300 -0.163 0.000 1.241 252 R HN 0.556 nan 8.270 nan 0.000 0.463 253 Y N 0.411 120.701 120.300 -0.017 0.000 2.310 253 Y HA 0.435 4.991 4.550 0.009 0.000 0.326 253 Y C 1.001 176.876 175.900 -0.042 0.000 1.151 253 Y CA -0.621 57.488 58.100 0.015 0.000 1.195 253 Y CB 1.087 39.623 38.460 0.126 0.000 1.210 253 Y HN 0.702 nan 8.280 nan 0.000 0.483 254 A N 1.764 124.632 122.820 0.081 0.000 2.507 254 A HA 0.507 4.832 4.320 0.009 0.000 0.235 254 A C 0.622 177.994 177.584 -0.353 0.000 1.070 254 A CA 0.440 52.359 52.037 -0.196 0.000 0.768 254 A CB -0.321 18.499 19.000 -0.300 0.000 1.011 254 A HN 0.949 nan 8.150 nan 0.000 0.502 255 G N 0.224 108.764 108.800 -0.433 0.000 2.683 255 G HA2 0.552 4.517 3.960 0.009 0.000 0.299 255 G HA3 0.552 4.517 3.960 0.009 0.000 0.299 255 G C -1.368 173.315 174.900 -0.361 0.000 1.432 255 G CA -0.276 44.612 45.100 -0.353 0.000 0.978 255 G HN 0.494 nan 8.290 nan 0.000 0.513 256 Y N 1.243 121.551 120.300 0.015 0.000 2.334 256 Y HA 0.465 5.020 4.550 0.009 0.000 0.336 256 Y C 0.855 176.752 175.900 -0.004 0.000 0.960 256 Y CA -1.137 56.972 58.100 0.015 0.000 1.164 256 Y CB 1.616 40.080 38.460 0.007 0.000 1.155 256 Y HN 0.511 nan 8.280 nan 0.000 0.478 257 R N 3.171 123.752 120.500 0.135 0.000 2.421 257 R HA 0.111 4.456 4.340 0.009 0.000 0.305 257 R C -0.246 176.096 176.300 0.070 0.000 1.039 257 R CA -0.173 55.971 56.100 0.073 0.000 1.003 257 R CB 0.354 30.685 30.300 0.052 0.000 0.959 257 R HN 0.607 nan 8.270 nan 0.000 0.427 258 Q N 2.108 121.937 119.800 0.048 0.000 2.199 258 Q HA 0.002 4.347 4.340 0.009 0.000 0.232 258 Q C 0.517 176.527 176.000 0.016 0.000 0.969 258 Q CA -0.337 55.484 55.803 0.031 0.000 0.925 258 Q CB 1.271 30.024 28.738 0.024 0.000 1.198 258 Q HN 0.559 nan 8.270 nan 0.000 0.494 259 Q N 1.094 120.898 119.800 0.006 0.000 2.135 259 Q HA -0.158 4.187 4.340 0.009 0.000 0.204 259 Q C 0.474 176.476 176.000 0.003 0.000 0.981 259 Q CA 2.023 57.827 55.803 0.001 0.000 0.856 259 Q CB 0.127 28.861 28.738 -0.006 0.000 0.902 259 Q HN 0.632 nan 8.270 nan 0.000 0.425 260 D N -2.409 117.993 120.400 0.004 0.000 2.325 260 D HA 0.109 4.754 4.640 0.009 0.000 0.234 260 D C 0.940 177.244 176.300 0.007 0.000 1.122 260 D CA 0.681 54.683 54.000 0.004 0.000 0.850 260 D CB 0.092 40.893 40.800 0.003 0.000 0.921 260 D HN 0.429 nan 8.370 nan 0.000 0.513 261 G N 1.142 109.948 108.800 0.010 0.000 2.284 261 G HA2 -0.355 3.610 3.960 0.009 0.000 0.247 261 G HA3 -0.355 3.610 3.960 0.009 0.000 0.247 261 G C 0.624 175.532 174.900 0.013 0.000 1.012 261 G CA 0.519 45.626 45.100 0.012 0.000 0.618 261 G HN 0.714 nan 8.290 nan 0.000 0.521 262 S N -0.653 115.054 115.700 0.012 0.000 2.617 262 S HA 0.676 5.152 4.470 0.009 0.000 0.259 262 S C 0.104 174.710 174.600 0.010 0.000 1.301 262 S CA 0.160 58.365 58.200 0.009 0.000 0.984 262 S CB 2.065 65.269 63.200 0.007 0.000 0.954 262 S HN 1.178 nan 8.310 nan 0.000 0.572 263 V N 1.188 121.100 119.914 -0.004 0.000 2.540 263 V HA 0.529 4.654 4.120 0.009 0.000 0.302 263 V C 0.082 176.161 176.094 -0.024 0.000 1.035 263 V CA -0.824 61.469 62.300 -0.012 0.000 0.873 263 V CB 1.484 33.279 31.823 -0.047 0.000 0.992 263 V HN 0.933 nan 8.190 nan 0.000 0.428 264 R N 2.711 123.227 120.500 0.026 0.000 2.265 264 R HA 0.659 5.004 4.340 0.009 0.000 0.319 264 R C 0.641 176.925 176.300 -0.026 0.000 1.006 264 R CA 0.956 57.076 56.100 0.034 0.000 0.880 264 R CB 1.004 31.382 30.300 0.130 0.000 1.077 264 R HN 1.180 nan 8.270 nan 0.000 0.454 265 G N 2.968 111.674 108.800 -0.157 0.000 2.475 265 G HA2 -0.249 3.717 3.960 0.009 0.000 0.223 265 G HA3 -0.249 3.717 3.960 0.009 0.000 0.223 265 G C -1.296 173.246 174.900 -0.596 0.000 1.201 265 G CA -0.086 44.852 45.100 -0.271 0.000 0.962 265 G HN 0.629 nan 8.290 nan 0.000 0.586 266 D N 1.576 121.738 120.400 -0.397 0.000 2.359 266 D HA 0.580 5.225 4.640 0.009 0.000 0.230 266 D C -1.137 175.041 176.300 -0.204 0.000 1.118 266 D CA -1.999 51.756 54.000 -0.410 0.000 0.844 266 D CB 1.575 42.454 40.800 0.132 0.000 1.059 266 D HN -0.014 nan 8.370 nan 0.000 0.493 267 P HA -0.050 nan 4.420 nan 0.000 0.222 267 P C 0.957 178.251 177.300 -0.011 0.000 1.147 267 P CA 0.715 63.763 63.100 -0.087 0.000 0.790 267 P CB 0.234 31.895 31.700 -0.065 0.000 0.780 268 A N -0.229 122.602 122.820 0.019 0.000 2.076 268 A HA -0.160 4.165 4.320 0.009 0.000 0.220 268 A C 1.587 179.212 177.584 0.069 0.000 1.160 268 A CA 1.545 53.627 52.037 0.074 0.000 0.653 268 A CB -0.854 18.216 19.000 0.115 0.000 0.801 268 A HN 0.171 nan 8.150 nan 0.000 0.455 269 N N -0.897 117.824 118.700 0.034 0.000 2.235 269 N HA 0.164 4.909 4.740 0.009 0.000 0.231 269 N C 0.971 176.469 175.510 -0.019 0.000 1.177 269 N CA 0.165 53.227 53.050 0.021 0.000 0.874 269 N CB 0.739 39.238 38.487 0.020 0.000 1.097 269 N HN 0.175 nan 8.380 nan 0.000 0.518 270 V N 0.999 120.905 119.914 -0.015 0.000 2.343 270 V HA -0.234 3.891 4.120 0.009 0.000 0.247 270 V C 2.455 178.540 176.094 -0.015 0.000 1.051 270 V CA 1.900 64.188 62.300 -0.021 0.000 1.036 270 V CB -0.248 31.574 31.823 -0.001 0.000 0.654 270 V HN 0.392 nan 8.190 nan 0.000 0.451 271 E N 0.014 120.210 120.200 -0.007 0.000 2.031 271 E HA -0.263 4.092 4.350 0.009 0.000 0.193 271 E C 2.136 178.649 176.600 -0.145 0.000 0.994 271 E CA 1.833 58.203 56.400 -0.050 0.000 0.800 271 E CB -0.235 29.476 29.700 0.017 0.000 0.752 271 E HN 0.463 nan 8.360 nan 0.000 0.447 272 I N 0.869 121.370 120.570 -0.115 0.000 2.394 272 I HA -0.190 3.986 4.170 0.009 0.000 0.251 272 I C 2.016 178.083 176.117 -0.084 0.000 1.136 272 I CA 1.495 62.707 61.300 -0.146 0.000 1.425 272 I CB -0.362 37.612 38.000 -0.043 0.000 1.079 272 I HN 0.135 nan 8.210 nan 0.000 0.425 273 T N 0.198 114.725 114.554 -0.045 0.000 2.708 273 T HA -0.179 4.176 4.350 0.009 0.000 0.266 273 T C 1.756 176.516 174.700 0.100 0.000 1.037 273 T CA 1.816 63.929 62.100 0.022 0.000 1.146 273 T CB -0.257 68.596 68.868 -0.025 0.000 0.865 273 T HN 0.451 nan 8.240 nan 0.000 0.435 274 E N 0.491 120.717 120.200 0.044 0.000 2.204 274 E HA 0.019 4.375 4.350 0.009 0.000 0.194 274 E C 2.160 178.778 176.600 0.031 0.000 0.989 274 E CA 0.500 56.931 56.400 0.053 0.000 0.824 274 E CB -0.187 29.523 29.700 0.017 0.000 0.756 274 E HN 0.408 nan 8.360 nan 0.000 0.477 275 L N 0.109 121.317 121.223 -0.026 0.000 2.056 275 L HA -0.213 4.133 4.340 0.009 0.000 0.207 275 L C 2.487 179.439 176.870 0.137 0.000 1.078 275 L CA 0.694 55.545 54.840 0.018 0.000 0.749 275 L CB -0.304 41.683 42.059 -0.120 0.000 0.901 275 L HN 0.321 nan 8.230 nan 0.000 0.433 276 C N 0.023 119.375 119.300 0.087 0.000 2.429 276 C HA -0.159 4.306 4.460 0.009 0.000 0.277 276 C C 2.700 177.848 174.990 0.262 0.000 1.262 276 C CA 0.555 59.643 59.018 0.116 0.000 1.733 276 C CB -0.647 27.088 27.740 -0.008 0.000 2.010 276 C HN 0.425 nan 8.230 nan 0.000 0.483 277 I N 0.220 120.961 120.570 0.285 0.000 2.179 277 I HA -0.282 3.894 4.170 0.009 0.000 0.242 277 I C 2.685 178.859 176.117 0.095 0.000 1.088 277 I CA 1.605 63.032 61.300 0.212 0.000 1.357 277 I CB -0.720 37.376 38.000 0.161 0.000 1.051 277 I HN 0.397 nan 8.210 nan 0.000 0.409 278 Q N 0.044 119.874 119.800 0.051 0.000 2.181 278 Q HA -0.241 4.104 4.340 0.009 0.000 0.205 278 Q C 1.538 177.437 176.000 -0.168 0.000 0.980 278 Q CA 1.642 57.406 55.803 -0.065 0.000 0.862 278 Q CB -0.031 28.650 28.738 -0.094 0.000 0.905 278 Q HN 0.597 nan 8.270 nan 0.000 0.429 279 H N -2.313 116.744 119.070 -0.022 0.000 2.526 279 H HA 0.246 4.807 4.556 0.009 0.000 0.274 279 H C 0.646 175.948 175.328 -0.043 0.000 0.999 279 H CA 0.607 56.615 56.048 -0.065 0.000 1.157 279 H CB 0.877 30.555 29.762 -0.140 0.000 1.407 279 H HN 0.396 nan 8.280 nan 0.000 0.568 280 G N -0.473 108.374 108.800 0.079 0.000 2.168 280 G HA2 -0.243 3.722 3.960 0.009 0.000 0.197 280 G HA3 -0.243 3.722 3.960 0.009 0.000 0.197 280 G C -0.221 174.753 174.900 0.125 0.000 0.997 280 G CA -0.323 44.810 45.100 0.055 0.000 0.658 280 G HN 0.315 nan 8.290 nan 0.000 0.513 281 W N 2.801 124.082 121.300 -0.032 0.000 2.251 281 W HA 0.584 5.250 4.660 0.009 0.000 0.327 281 W C 0.414 176.927 176.519 -0.010 0.000 1.361 281 W CA 0.424 57.755 57.345 -0.024 0.000 1.234 281 W CB 0.550 30.009 29.460 -0.002 0.000 1.212 281 W HN 0.063 nan 8.180 nan 0.000 0.557 282 T N 9.895 124.190 114.554 -0.432 0.000 2.727 282 T HA 0.178 4.534 4.350 0.009 0.000 0.295 282 T C -2.100 171.856 174.700 -1.239 0.000 0.915 282 T CA -0.883 60.868 62.100 -0.581 0.000 1.066 282 T CB 0.416 69.082 68.868 -0.336 0.000 0.891 282 T HN 0.218 nan 8.240 nan 0.000 0.516 283 P HA 0.275 nan 4.420 nan 0.000 0.275 283 P C 0.545 177.402 177.300 -0.739 0.000 1.228 283 P CA -0.297 62.087 63.100 -1.193 0.000 0.786 283 P CB 0.855 32.274 31.700 -0.469 0.000 0.927 284 G N 1.918 110.423 108.800 -0.492 0.000 2.489 284 G HA2 0.199 4.164 3.960 0.009 0.000 0.271 284 G HA3 0.199 4.164 3.960 0.009 0.000 0.271 284 G C 0.312 174.919 174.900 -0.488 0.000 1.427 284 G CA -0.400 44.554 45.100 -0.243 0.000 1.057 284 G HN 0.714 nan 8.290 nan 0.000 0.532 285 N N -1.009 117.524 118.700 -0.277 0.000 2.471 285 N HA 0.228 4.973 4.740 0.009 0.000 0.270 285 N C 0.188 175.683 175.510 -0.026 0.000 1.490 285 N CA 0.109 52.944 53.050 -0.359 0.000 0.850 285 N CB 0.364 38.662 38.487 -0.314 0.000 1.411 285 N HN 0.672 nan 8.380 nan 0.000 0.488 286 G N 0.095 108.989 108.800 0.157 0.000 2.552 286 G HA2 0.389 4.354 3.960 0.009 0.000 0.318 286 G HA3 0.389 4.354 3.960 0.009 0.000 0.318 286 G C 0.433 175.425 174.900 0.152 0.000 1.240 286 G CA -0.770 44.420 45.100 0.151 0.000 1.002 286 G HN 0.159 nan 8.290 nan 0.000 0.493 287 R N -1.211 119.287 120.500 -0.003 0.000 2.276 287 R HA 0.137 4.482 4.340 0.009 0.000 0.196 287 R C -0.213 175.637 176.300 -0.751 0.000 0.961 287 R CA 0.638 56.552 56.100 -0.310 0.000 1.024 287 R CB 0.144 30.195 30.300 -0.416 0.000 0.940 287 R HN 0.386 nan 8.270 nan 0.000 0.480 288 F N 0.555 120.455 119.950 -0.082 0.000 2.619 288 F HA 0.240 4.772 4.527 0.009 0.000 0.382 288 F C -0.752 174.986 175.800 -0.103 0.000 1.466 288 F CA -1.213 56.467 58.000 -0.532 0.000 1.137 288 F CB 0.557 39.082 39.000 -0.792 0.000 1.205 288 F HN -0.273 nan 8.300 nan 0.000 0.525 289 D N 1.669 122.229 120.400 0.267 0.000 2.343 289 D HA 0.192 4.837 4.640 0.009 0.000 0.255 289 D C 0.287 176.855 176.300 0.447 0.000 1.187 289 D CA 0.209 54.444 54.000 0.391 0.000 0.875 289 D CB 2.017 43.113 40.800 0.494 0.000 1.136 289 D HN -0.075 nan 8.370 nan 0.000 0.469 290 V N 3.611 123.747 119.914 0.372 0.000 2.572 290 V HA 0.028 4.153 4.120 0.009 0.000 0.291 290 V C 0.978 177.070 176.094 -0.002 0.000 1.039 290 V CA -0.376 62.020 62.300 0.161 0.000 1.055 290 V CB 0.441 32.313 31.823 0.082 0.000 0.969 290 V HN 0.347 nan 8.190 nan 0.000 0.482 291 L N 7.783 128.900 121.223 -0.177 0.000 2.436 291 L HA 0.363 4.708 4.340 0.009 0.000 0.265 291 L C -1.754 174.844 176.870 -0.453 0.000 1.168 291 L CA -1.425 53.153 54.840 -0.437 0.000 0.815 291 L CB 1.081 42.930 42.059 -0.350 0.000 1.109 291 L HN 0.499 nan 8.230 nan 0.000 0.462 292 P HA 0.198 nan 4.420 nan 0.000 0.276 292 P C -1.064 176.059 177.300 -0.294 0.000 1.261 292 P CA -0.634 62.186 63.100 -0.468 0.000 0.800 292 P CB 0.867 32.166 31.700 -0.669 0.000 1.066 293 L N 1.071 122.214 121.223 -0.134 0.000 2.334 293 L HA 0.306 4.651 4.340 0.009 0.000 0.277 293 L C 0.100 176.931 176.870 -0.065 0.000 1.075 293 L CA -0.380 54.432 54.840 -0.048 0.000 0.804 293 L CB 0.079 42.183 42.059 0.075 0.000 1.174 293 L HN 0.238 nan 8.230 nan 0.000 0.438 294 L N 4.865 126.043 121.223 -0.074 0.000 2.294 294 L HA 0.511 4.856 4.340 0.009 0.000 0.283 294 L C -0.710 176.066 176.870 -0.156 0.000 1.015 294 L CA -0.112 54.605 54.840 -0.205 0.000 0.831 294 L CB 0.851 42.732 42.059 -0.296 0.000 1.217 294 L HN 0.371 nan 8.230 nan 0.000 0.420 295 L N 4.249 125.401 121.223 -0.118 0.000 2.333 295 L HA 0.555 4.900 4.340 0.009 0.000 0.280 295 L C -0.331 176.474 176.870 -0.108 0.000 1.004 295 L CA -0.540 54.278 54.840 -0.037 0.000 0.820 295 L CB 2.055 44.146 42.059 0.054 0.000 1.247 295 L HN 0.558 nan 8.230 nan 0.000 0.416 296 Q N 2.808 122.566 119.800 -0.071 0.000 2.339 296 Q HA 0.678 5.023 4.340 0.009 0.000 0.268 296 Q C -1.015 174.932 176.000 -0.090 0.000 1.027 296 Q CA -0.471 55.285 55.803 -0.078 0.000 0.759 296 Q CB 2.070 30.844 28.738 0.059 0.000 1.244 296 Q HN 0.786 nan 8.270 nan 0.000 0.464 297 A N 4.850 127.576 122.820 -0.158 0.000 2.271 297 A HA 0.642 4.967 4.320 0.009 0.000 0.288 297 A C -2.385 174.966 177.584 -0.388 0.000 1.094 297 A CA -1.632 50.173 52.037 -0.386 0.000 0.828 297 A CB 0.068 18.930 19.000 -0.229 0.000 1.091 297 A HN 0.650 nan 8.150 nan 0.000 0.493 298 P HA 0.039 nan 4.420 nan 0.000 0.258 298 P C -0.710 176.495 177.300 -0.159 0.000 1.172 298 P CA 1.023 63.921 63.100 -0.337 0.000 0.762 298 P CB 0.063 31.553 31.700 -0.350 0.000 0.764 299 D N 0.552 120.899 120.400 -0.087 0.000 2.945 299 D HA -0.180 4.465 4.640 0.009 0.000 0.225 299 D C -0.167 176.115 176.300 -0.030 0.000 1.158 299 D CA 1.224 55.202 54.000 -0.036 0.000 0.805 299 D CB -0.924 39.858 40.800 -0.030 0.000 1.098 299 D HN 0.545 nan 8.370 nan 0.000 0.426 300 E N -0.561 119.613 120.200 -0.043 0.000 2.277 300 E HA 0.657 5.013 4.350 0.009 0.000 0.266 300 E C -0.051 176.530 176.600 -0.032 0.000 0.901 300 E CA -0.801 55.577 56.400 -0.038 0.000 0.782 300 E CB 1.702 31.368 29.700 -0.057 0.000 1.228 300 E HN 0.166 nan 8.360 nan 0.000 0.424 301 A N 2.816 125.617 122.820 -0.032 0.000 2.466 301 A HA 0.266 4.591 4.320 0.009 0.000 0.238 301 A C -2.185 175.283 177.584 -0.192 0.000 1.074 301 A CA -0.828 51.175 52.037 -0.057 0.000 0.774 301 A CB -0.529 18.461 19.000 -0.017 0.000 1.015 301 A HN 0.270 nan 8.150 nan 0.000 0.498 302 P HA 0.286 nan 4.420 nan 0.000 0.271 302 P C -0.544 176.481 177.300 -0.459 0.000 1.218 302 P CA -0.034 62.691 63.100 -0.625 0.000 0.780 302 P CB 0.575 31.419 31.700 -1.426 0.000 0.901 303 E N 0.506 120.523 120.200 -0.304 0.000 2.212 303 E HA 0.472 4.827 4.350 0.009 0.000 0.270 303 E C -0.850 175.505 176.600 -0.408 0.000 0.956 303 E CA -1.024 55.186 56.400 -0.318 0.000 0.825 303 E CB 1.302 30.858 29.700 -0.240 0.000 1.167 303 E HN 0.270 nan 8.360 nan 0.000 0.400 304 L N 2.828 123.704 121.223 -0.579 0.000 2.289 304 L HA 0.467 4.812 4.340 0.009 0.000 0.285 304 L C -1.652 174.738 176.870 -0.801 0.000 1.049 304 L CA 0.058 54.604 54.840 -0.491 0.000 0.804 304 L CB 0.254 42.130 42.059 -0.305 0.000 1.195 304 L HN 0.402 nan 8.230 nan 0.000 0.428 305 F N 4.427 124.162 119.950 -0.360 0.000 2.562 305 F HA 0.431 4.964 4.527 0.010 0.000 0.319 305 F C -0.332 175.229 175.800 -0.398 0.000 1.154 305 F CA -0.879 56.775 58.000 -0.577 0.000 0.931 305 F CB 1.874 40.230 39.000 -1.073 0.000 1.198 305 F HN 0.052 nan 8.300 nan 0.000 0.444 306 V N 4.977 124.801 119.914 -0.150 0.000 2.455 306 V HA 0.164 4.289 4.120 0.009 0.000 0.273 306 V C 0.304 176.485 176.094 0.145 0.000 1.045 306 V CA -0.589 61.704 62.300 -0.012 0.000 0.976 306 V CB 0.849 32.706 31.823 0.057 0.000 0.993 306 V HN 0.521 nan 8.190 nan 0.000 0.475 307 L N 7.870 129.201 121.223 0.180 0.000 2.477 307 L HA 0.237 4.582 4.340 0.009 0.000 0.272 307 L C -2.004 174.974 176.870 0.180 0.000 1.157 307 L CA -1.394 53.596 54.840 0.251 0.000 0.889 307 L CB 0.148 42.285 42.059 0.131 0.000 1.158 307 L HN 0.448 nan 8.230 nan 0.000 0.473 308 P HA 0.024 nan 4.420 nan 0.000 0.260 308 P C -1.989 175.364 177.300 0.088 0.000 1.185 308 P CA -0.823 62.354 63.100 0.129 0.000 0.763 308 P CB 0.280 32.046 31.700 0.110 0.000 0.776 309 P HA -0.208 nan 4.420 nan 0.000 0.218 309 P C 1.290 178.623 177.300 0.055 0.000 1.146 309 P CA 1.238 64.383 63.100 0.074 0.000 0.813 309 P CB -0.154 31.593 31.700 0.078 0.000 0.778 310 E N -0.420 119.808 120.200 0.047 0.000 2.409 310 E HA -0.118 4.237 4.350 0.009 0.000 0.198 310 E C 1.445 178.061 176.600 0.026 0.000 1.024 310 E CA 0.908 57.328 56.400 0.033 0.000 0.861 310 E CB -0.867 28.850 29.700 0.028 0.000 0.788 310 E HN 0.235 nan 8.360 nan 0.000 0.521 311 L N 0.881 122.120 121.223 0.028 0.000 2.375 311 L HA 0.054 4.399 4.340 0.009 0.000 0.215 311 L C 0.777 177.661 176.870 0.023 0.000 1.108 311 L CA 0.543 55.393 54.840 0.017 0.000 0.830 311 L CB 0.499 42.559 42.059 0.002 0.000 0.959 311 L HN -0.101 nan 8.230 nan 0.000 0.457 312 V N 1.557 121.489 119.914 0.030 0.000 2.288 312 V HA 0.179 4.305 4.120 0.009 0.000 0.266 312 V C -0.076 176.049 176.094 0.051 0.000 1.048 312 V CA -0.783 61.536 62.300 0.031 0.000 0.842 312 V CB 0.926 32.759 31.823 0.017 0.000 1.064 312 V HN -0.013 nan 8.190 nan 0.000 0.472 313 L N 5.847 127.105 121.223 0.057 0.000 2.418 313 L HA 0.352 4.697 4.340 0.009 0.000 0.274 313 L C 0.292 177.203 176.870 0.068 0.000 1.135 313 L CA 0.835 55.702 54.840 0.045 0.000 0.870 313 L CB 0.214 42.292 42.059 0.031 0.000 1.154 313 L HN 0.645 nan 8.230 nan 0.000 0.462 314 E N 3.296 123.518 120.200 0.036 0.000 2.263 314 E HA 0.588 4.943 4.350 0.009 0.000 0.264 314 E C -1.359 175.189 176.600 -0.087 0.000 0.923 314 E CA -1.056 55.364 56.400 0.033 0.000 0.802 314 E CB 2.383 32.135 29.700 0.087 0.000 1.228 314 E HN 0.343 nan 8.360 nan 0.000 0.417 315 V N 3.006 122.832 119.914 -0.147 0.000 2.349 315 V HA 0.279 4.404 4.120 0.009 0.000 0.284 315 V C -2.400 173.628 176.094 -0.109 0.000 1.014 315 V CA -1.996 60.153 62.300 -0.251 0.000 0.826 315 V CB 1.186 32.594 31.823 -0.691 0.000 1.009 315 V HN 0.523 nan 8.190 nan 0.000 0.431 316 P HA 0.225 nan 4.420 nan 0.000 0.271 316 P C -0.574 176.732 177.300 0.010 0.000 1.216 316 P CA -0.109 62.962 63.100 -0.048 0.000 0.776 316 P CB 0.619 32.298 31.700 -0.036 0.000 0.881 317 L N 3.265 124.530 121.223 0.071 0.000 2.276 317 L HA 0.392 4.737 4.340 0.009 0.000 0.286 317 L C 1.038 178.067 176.870 0.265 0.000 1.061 317 L CA -0.146 54.806 54.840 0.186 0.000 0.807 317 L CB 0.522 42.760 42.059 0.298 0.000 1.177 317 L HN 0.532 nan 8.230 nan 0.000 0.429 318 E N 2.339 122.657 120.200 0.196 0.000 2.392 318 E HA 0.435 4.790 4.350 0.009 0.000 0.269 318 E C -1.286 175.329 176.600 0.025 0.000 0.924 318 E CA -0.922 55.601 56.400 0.205 0.000 0.784 318 E CB 2.400 32.195 29.700 0.159 0.000 1.292 318 E HN 0.456 nan 8.360 nan 0.000 0.447 319 H N 1.013 119.960 119.070 -0.206 0.000 2.529 319 H HA 0.260 4.822 4.556 0.009 0.000 0.348 319 H C -1.862 173.206 175.328 -0.433 0.000 1.152 319 H CA -2.363 53.413 56.048 -0.454 0.000 1.202 319 H CB 2.076 31.439 29.762 -0.664 0.000 1.562 319 H HN 0.412 nan 8.280 nan 0.000 0.515 320 P HA -0.091 nan 4.420 nan 0.000 0.219 320 P C 0.936 178.065 177.300 -0.285 0.000 1.150 320 P CA 1.610 64.201 63.100 -0.848 0.000 0.814 320 P CB 0.430 31.564 31.700 -0.944 0.000 0.787 321 T N -4.679 109.880 114.554 0.008 0.000 2.954 321 T HA 0.225 4.581 4.350 0.009 0.000 0.252 321 T C 0.766 175.420 174.700 -0.077 0.000 0.983 321 T CA -0.193 61.903 62.100 -0.007 0.000 0.941 321 T CB -0.539 68.331 68.868 0.004 0.000 1.141 321 T HN -0.079 nan 8.240 nan 0.000 0.500 322 L N 2.505 123.615 121.223 -0.189 0.000 2.312 322 L HA 0.423 4.769 4.340 0.009 0.000 0.287 322 L C 1.273 177.762 176.870 -0.635 0.000 1.091 322 L CA -0.327 54.115 54.840 -0.664 0.000 0.846 322 L CB 0.799 42.082 42.059 -1.294 0.000 1.219 322 L HN 0.180 nan 8.230 nan 0.000 0.439 323 E N 3.427 123.398 120.200 -0.382 0.000 2.204 323 E HA -0.176 4.179 4.350 0.009 0.000 0.195 323 E C 1.479 178.020 176.600 -0.098 0.000 0.990 323 E CA 1.370 57.673 56.400 -0.161 0.000 0.821 323 E CB 0.097 29.782 29.700 -0.025 0.000 0.750 323 E HN 0.775 nan 8.360 nan 0.000 0.477 324 W N -0.487 120.864 121.300 0.086 0.000 2.699 324 W HA -0.010 4.655 4.660 0.009 0.000 0.249 324 W C 1.326 177.903 176.519 0.097 0.000 1.280 324 W CA -0.251 57.134 57.345 0.067 0.000 1.345 324 W CB -0.706 28.771 29.460 0.029 0.000 1.128 324 W HN -0.016 nan 8.180 nan 0.000 0.642 325 F N 2.962 122.727 119.950 -0.307 0.000 2.186 325 F HA 0.029 4.561 4.527 0.009 0.000 0.299 325 F C 2.608 178.446 175.800 0.064 0.000 1.090 325 F CA 2.217 60.144 58.000 -0.123 0.000 1.307 325 F CB -0.642 38.114 39.000 -0.406 0.000 1.019 325 F HN -0.100 nan 8.300 nan 0.000 0.489 326 A N 0.456 123.435 122.820 0.264 0.000 1.948 326 A HA -0.172 4.153 4.320 0.009 0.000 0.220 326 A C 2.377 180.029 177.584 0.114 0.000 1.177 326 A CA 1.817 53.963 52.037 0.183 0.000 0.636 326 A CB -1.559 17.518 19.000 0.129 0.000 0.815 326 A HN 0.462 nan 8.150 nan 0.000 0.449 327 A N -1.083 121.813 122.820 0.127 0.000 2.125 327 A HA 0.053 4.378 4.320 0.009 0.000 0.219 327 A C 1.757 179.382 177.584 0.069 0.000 1.156 327 A CA 1.369 53.468 52.037 0.104 0.000 0.671 327 A CB -0.385 18.697 19.000 0.136 0.000 0.794 327 A HN 0.381 nan 8.150 nan 0.000 0.459 328 L N -0.895 120.347 121.223 0.032 0.000 2.465 328 L HA 0.089 4.434 4.340 0.009 0.000 0.224 328 L C 1.899 178.779 176.870 0.017 0.000 1.145 328 L CA 1.134 55.961 54.840 -0.021 0.000 0.834 328 L CB -1.425 40.521 42.059 -0.189 0.000 0.944 328 L HN 0.647 nan 8.230 nan 0.000 0.451 329 G N -0.297 108.516 108.800 0.023 0.000 2.225 329 G HA2 -0.297 3.668 3.960 0.009 0.000 0.267 329 G HA3 -0.297 3.668 3.960 0.009 0.000 0.267 329 G C 0.391 175.270 174.900 -0.036 0.000 1.024 329 G CA 0.430 45.544 45.100 0.024 0.000 0.784 329 G HN 0.342 nan 8.290 nan 0.000 0.507 330 L N -0.363 120.823 121.223 -0.061 0.000 2.418 330 L HA 0.767 5.112 4.340 0.009 0.000 0.265 330 L C 1.135 177.793 176.870 -0.352 0.000 1.143 330 L CA -0.547 54.175 54.840 -0.196 0.000 0.809 330 L CB 0.798 42.862 42.059 0.009 0.000 1.124 330 L HN 0.563 nan 8.230 nan 0.000 0.456 331 R N 0.968 121.059 120.500 -0.682 0.000 2.733 331 R HA 0.497 4.842 4.340 0.009 0.000 0.272 331 R C -2.111 174.149 176.300 -0.066 0.000 1.029 331 R CA -0.982 54.910 56.100 -0.346 0.000 0.888 331 R CB 1.811 31.857 30.300 -0.424 0.000 1.251 331 R HN 0.673 nan 8.270 nan 0.000 0.464 332 W N 1.422 122.690 121.300 -0.053 0.000 3.118 332 W HA 0.379 5.044 4.660 0.008 0.000 0.328 332 W C -1.231 175.376 176.519 0.145 0.000 1.239 332 W CA -0.998 56.397 57.345 0.083 0.000 1.176 332 W CB 2.062 31.482 29.460 -0.068 0.000 1.433 332 W HN 0.679 nan 8.180 nan 0.000 0.562 333 Y N 0.939 121.197 120.300 -0.069 0.000 2.301 333 Y HA 0.560 5.114 4.550 0.008 0.000 0.328 333 Y C 0.842 176.985 175.900 0.404 0.000 1.242 333 Y CA -0.031 58.103 58.100 0.057 0.000 1.323 333 Y CB 0.265 38.623 38.460 -0.170 0.000 1.266 333 Y HN 0.369 nan 8.280 nan 0.000 0.527 334 A N 2.309 125.392 122.820 0.439 0.000 1.968 334 A HA 0.004 4.329 4.320 0.009 0.000 0.217 334 A C 0.532 178.475 177.584 0.599 0.000 1.169 334 A CA 0.742 53.079 52.037 0.500 0.000 0.638 334 A CB -0.390 18.747 19.000 0.229 0.000 0.812 334 A HN 0.693 nan 8.150 nan 0.000 0.446 335 L N 1.481 123.017 121.223 0.523 0.000 2.294 335 L HA 0.464 4.809 4.340 0.009 0.000 0.283 335 L C -2.695 174.325 176.870 0.251 0.000 1.015 335 L CA -2.304 52.722 54.840 0.310 0.000 0.831 335 L CB 1.827 44.003 42.059 0.195 0.000 1.217 335 L HN -0.065 nan 8.230 nan 0.000 0.420 336 P HA 0.427 nan 4.420 nan 0.000 0.292 336 P C -1.504 175.707 177.300 -0.149 0.000 1.326 336 P CA -0.345 62.637 63.100 -0.197 0.000 0.787 336 P CB 1.486 32.704 31.700 -0.803 0.000 0.903 337 A N 3.979 126.715 122.820 -0.141 0.000 2.499 337 A HA 0.464 4.789 4.320 0.009 0.000 0.280 337 A C -0.588 176.772 177.584 -0.373 0.000 1.135 337 A CA -0.619 51.263 52.037 -0.258 0.000 0.744 337 A CB 0.959 19.841 19.000 -0.197 0.000 1.213 337 A HN 0.274 nan 8.150 nan 0.000 0.434 338 V N 2.820 122.322 119.914 -0.686 0.000 2.530 338 V HA 0.367 4.492 4.120 0.009 0.000 0.282 338 V C 1.213 176.920 176.094 -0.644 0.000 1.048 338 V CA 0.889 62.757 62.300 -0.719 0.000 0.997 338 V CB 1.185 32.312 31.823 -1.159 0.000 0.987 338 V HN 1.145 nan 8.190 nan 0.000 0.477 339 S N 1.638 117.156 115.700 -0.303 0.000 2.666 339 S HA 0.042 4.517 4.470 0.009 0.000 0.239 339 S C 0.804 175.383 174.600 -0.035 0.000 1.031 339 S CA 0.134 58.239 58.200 -0.157 0.000 1.015 339 S CB -0.382 62.757 63.200 -0.100 0.000 0.981 339 S HN 0.907 nan 8.310 nan 0.000 0.547 340 N N 0.255 118.939 118.700 -0.026 0.000 2.184 340 N HA 0.303 5.048 4.740 0.009 0.000 0.206 340 N C 0.176 175.736 175.510 0.084 0.000 1.151 340 N CA -0.479 52.597 53.050 0.042 0.000 0.878 340 N CB 0.085 38.599 38.487 0.046 0.000 1.014 340 N HN 0.254 nan 8.380 nan 0.000 0.512 341 M N 1.451 121.115 119.600 0.105 0.000 2.288 341 M HA 0.275 4.760 4.480 0.009 0.000 0.334 341 M C -0.543 175.898 176.300 0.234 0.000 1.150 341 M CA -0.762 54.647 55.300 0.181 0.000 1.118 341 M CB 2.304 35.044 32.600 0.234 0.000 1.501 341 M HN 0.142 nan 8.290 nan 0.000 0.462 342 L N 3.370 124.714 121.223 0.201 0.000 2.292 342 L HA 0.437 4.782 4.340 0.009 0.000 0.284 342 L C -1.147 175.856 176.870 0.221 0.000 1.065 342 L CA -0.783 54.169 54.840 0.187 0.000 0.806 342 L CB 0.908 43.028 42.059 0.102 0.000 1.175 342 L HN 0.578 nan 8.230 nan 0.000 0.431 343 L N 5.576 126.939 121.223 0.233 0.000 2.255 343 L HA 0.404 4.749 4.340 0.009 0.000 0.289 343 L C -0.360 176.563 176.870 0.087 0.000 1.046 343 L CA 0.245 55.134 54.840 0.082 0.000 0.816 343 L CB 0.959 43.061 42.059 0.072 0.000 1.197 343 L HN 0.608 nan 8.230 nan 0.000 0.427 344 E N 6.500 126.667 120.200 -0.054 0.000 2.156 344 E HA 0.380 4.735 4.350 0.009 0.000 0.279 344 E C -1.478 175.051 176.600 -0.117 0.000 0.965 344 E CA -0.423 55.947 56.400 -0.049 0.000 0.789 344 E CB 1.073 30.737 29.700 -0.059 0.000 1.098 344 E HN 0.725 nan 8.360 nan 0.000 0.397 345 I N 2.795 123.304 120.570 -0.101 0.000 2.500 345 I HA 0.256 4.431 4.170 0.009 0.000 0.286 345 I C 0.733 176.667 176.117 -0.305 0.000 1.063 345 I CA -0.621 60.495 61.300 -0.307 0.000 1.062 345 I CB 1.937 39.694 38.000 -0.405 0.000 1.223 345 I HN 0.793 nan 8.210 nan 0.000 0.435 346 G N 4.168 112.833 108.800 -0.224 0.000 2.305 346 G HA2 -0.130 3.835 3.960 0.009 0.000 0.287 346 G HA3 -0.130 3.835 3.960 0.009 0.000 0.287 346 G C 1.043 176.033 174.900 0.151 0.000 1.036 346 G CA 0.713 45.862 45.100 0.082 0.000 0.887 346 G HN 1.557 nan 8.290 nan 0.000 0.505 347 G N -1.951 106.876 108.800 0.044 0.000 2.234 347 G HA2 -0.260 3.705 3.960 0.009 0.000 0.260 347 G HA3 -0.260 3.705 3.960 0.009 0.000 0.260 347 G C 0.568 175.435 174.900 -0.055 0.000 0.987 347 G CA 0.608 45.727 45.100 0.031 0.000 0.625 347 G HN 1.359 nan 8.290 nan 0.000 0.532 348 L N 0.669 121.803 121.223 -0.149 0.000 2.417 348 L HA 0.549 4.894 4.340 0.009 0.000 0.268 348 L C 0.376 177.028 176.870 -0.363 0.000 1.158 348 L CA -0.189 54.439 54.840 -0.353 0.000 0.819 348 L CB 0.896 42.627 42.059 -0.548 0.000 1.112 348 L HN 0.185 nan 8.230 nan 0.000 0.458 349 E N 2.718 122.639 120.200 -0.465 0.000 2.182 349 E HA 0.325 4.681 4.350 0.009 0.000 0.258 349 E C -1.458 174.894 176.600 -0.413 0.000 0.879 349 E CA -0.364 55.856 56.400 -0.299 0.000 0.754 349 E CB 1.363 30.971 29.700 -0.153 0.000 1.162 349 E HN 0.273 nan 8.360 nan 0.000 0.419 350 F N 2.190 122.125 119.950 -0.025 0.000 2.334 350 F HA 0.083 4.616 4.527 0.010 0.000 0.365 350 F C 1.671 177.519 175.800 0.080 0.000 1.124 350 F CA -0.416 57.596 58.000 0.021 0.000 1.166 350 F CB 0.939 39.937 39.000 -0.004 0.000 1.355 350 F HN 0.427 nan 8.300 nan 0.000 0.532 351 S N 1.616 117.427 115.700 0.185 0.000 2.428 351 S HA 0.144 4.620 4.470 0.009 0.000 0.230 351 S C 0.886 175.619 174.600 0.220 0.000 1.014 351 S CA 0.366 58.670 58.200 0.172 0.000 0.957 351 S CB 0.017 63.295 63.200 0.130 0.000 0.784 351 S HN 0.485 nan 8.310 nan 0.000 0.499 352 A N 0.547 123.542 122.820 0.292 0.000 2.323 352 A HA 0.839 5.164 4.320 0.009 0.000 0.305 352 A C -0.123 177.720 177.584 0.431 0.000 1.275 352 A CA -0.230 51.998 52.037 0.318 0.000 0.804 352 A CB 0.946 20.093 19.000 0.245 0.000 1.152 352 A HN 1.014 nan 8.150 nan 0.000 0.487 353 A N 4.354 127.378 122.820 0.340 0.000 3.422 353 A HA 0.613 4.938 4.320 0.009 0.000 0.271 353 A C -3.049 174.689 177.584 0.257 0.000 1.104 353 A CA -0.918 51.289 52.037 0.284 0.000 0.899 353 A CB 0.378 19.544 19.000 0.278 0.000 1.309 353 A HN 0.513 nan 8.150 nan 0.000 0.580 354 P HA 0.439 nan 4.420 nan 0.000 0.271 354 P C -0.742 176.564 177.300 0.010 0.000 1.216 354 P CA 0.389 63.456 63.100 -0.055 0.000 0.771 354 P CB 0.326 31.942 31.700 -0.139 0.000 0.864 355 F N -0.199 119.684 119.950 -0.111 0.000 2.588 355 F HA 0.799 5.330 4.527 0.007 0.000 0.314 355 F C -0.462 175.256 175.800 -0.136 0.000 1.069 355 F CA -1.141 56.801 58.000 -0.097 0.000 0.931 355 F CB 1.711 40.538 39.000 -0.288 0.000 1.260 355 F HN 0.407 nan 8.300 nan 0.000 0.465 356 S N 0.233 116.006 115.700 0.122 0.000 2.570 356 S HA 0.946 5.421 4.470 0.009 0.000 0.270 356 S C -0.815 173.734 174.600 -0.084 0.000 1.149 356 S CA -0.198 58.001 58.200 -0.003 0.000 0.837 356 S CB 1.443 64.716 63.200 0.122 0.000 1.124 356 S HN 1.490 nan 8.310 nan 0.000 0.465 357 G N -0.248 108.463 108.800 -0.148 0.000 3.310 357 G HA2 0.740 4.705 3.960 0.009 0.000 0.174 357 G HA3 0.740 4.705 3.960 0.009 0.000 0.174 357 G C -1.544 173.351 174.900 -0.009 0.000 1.097 357 G CA -0.350 44.597 45.100 -0.254 0.000 0.795 357 G HN 1.131 nan 8.290 nan 0.000 0.670 358 W N -1.491 119.809 121.300 -0.001 0.000 2.975 358 W HA 0.822 5.486 4.660 0.007 0.000 0.342 358 W C -1.563 174.946 176.519 -0.016 0.000 1.168 358 W CA -2.134 55.225 57.345 0.024 0.000 1.141 358 W CB 0.454 29.976 29.460 0.103 0.000 1.445 358 W HN 0.395 nan 8.180 nan 0.000 0.560 359 Y N 2.338 122.838 120.300 0.335 0.000 2.397 359 Y HA 0.259 4.814 4.550 0.009 0.000 0.335 359 Y C 0.852 176.826 175.900 0.123 0.000 1.213 359 Y CA -0.509 57.667 58.100 0.126 0.000 1.391 359 Y CB 1.063 39.493 38.460 -0.049 0.000 1.293 359 Y HN 0.388 nan 8.280 nan 0.000 0.557 360 M N 2.134 121.905 119.600 0.285 0.000 2.209 360 M HA 0.165 4.650 4.480 0.009 0.000 0.355 360 M C 1.129 177.443 176.300 0.023 0.000 1.171 360 M CA -0.183 55.206 55.300 0.149 0.000 1.069 360 M CB 1.093 33.755 32.600 0.103 0.000 1.622 360 M HN 0.861 nan 8.290 nan 0.000 0.459 361 S N 1.211 116.880 115.700 -0.052 0.000 2.399 361 S HA -0.156 4.319 4.470 0.009 0.000 0.231 361 S C 1.558 176.030 174.600 -0.213 0.000 1.022 361 S CA 1.859 59.944 58.200 -0.191 0.000 0.983 361 S CB -1.092 62.038 63.200 -0.116 0.000 0.803 361 S HN 0.923 nan 8.310 nan 0.000 0.480 362 T N -0.010 114.461 114.554 -0.139 0.000 2.881 362 T HA -0.043 4.312 4.350 0.009 0.000 0.270 362 T C 1.577 176.137 174.700 -0.233 0.000 1.068 362 T CA 1.316 63.288 62.100 -0.213 0.000 1.131 362 T CB -0.649 68.061 68.868 -0.263 0.000 0.871 362 T HN 0.587 nan 8.240 nan 0.000 0.479 363 E N 0.754 120.837 120.200 -0.195 0.000 2.110 363 E HA -0.036 4.320 4.350 0.009 0.000 0.193 363 E C 2.003 178.358 176.600 -0.408 0.000 0.988 363 E CA 1.377 57.665 56.400 -0.187 0.000 0.804 363 E CB -0.274 29.448 29.700 0.037 0.000 0.745 363 E HN 0.630 nan 8.360 nan 0.000 0.458 364 I N -0.400 119.798 120.570 -0.621 0.000 2.385 364 I HA -0.029 4.146 4.170 0.009 0.000 0.244 364 I C 2.476 178.241 176.117 -0.586 0.000 1.089 364 I CA 0.964 61.716 61.300 -0.914 0.000 1.410 364 I CB -0.278 37.065 38.000 -1.096 0.000 1.117 364 I HN 0.078 nan 8.210 nan 0.000 0.429 365 G N -0.091 108.473 108.800 -0.393 0.000 2.494 365 G HA2 -0.085 3.880 3.960 0.009 0.000 0.216 365 G HA3 -0.085 3.880 3.960 0.009 0.000 0.216 365 G C 1.582 176.376 174.900 -0.177 0.000 1.140 365 G CA 0.978 45.941 45.100 -0.228 0.000 0.801 365 G HN 0.252 nan 8.290 nan 0.000 0.536 366 T N 0.413 114.840 114.554 -0.212 0.000 2.898 366 T HA 0.073 4.428 4.350 0.009 0.000 0.241 366 T C 2.538 177.136 174.700 -0.171 0.000 1.024 366 T CA 0.342 62.337 62.100 -0.176 0.000 1.174 366 T CB 0.052 68.800 68.868 -0.200 0.000 0.873 366 T HN 0.006 nan 8.240 nan 0.000 0.422 367 R N 1.832 122.210 120.500 -0.204 0.000 2.056 367 R HA 0.052 4.397 4.340 0.009 0.000 0.227 367 R C 2.063 178.252 176.300 -0.185 0.000 1.149 367 R CA 1.289 57.280 56.100 -0.181 0.000 0.937 367 R CB -1.116 29.079 30.300 -0.174 0.000 0.835 367 R HN 0.373 nan 8.270 nan 0.000 0.430 368 D N 0.922 121.157 120.400 -0.275 0.000 2.144 368 D HA -0.080 4.565 4.640 0.009 0.000 0.199 368 D C 2.088 178.314 176.300 -0.124 0.000 0.984 368 D CA 0.923 54.765 54.000 -0.265 0.000 0.834 368 D CB -0.053 40.274 40.800 -0.789 0.000 0.955 368 D HN 0.157 nan 8.370 nan 0.000 0.465 369 L N -0.430 120.674 121.223 -0.198 0.000 2.249 369 L HA 0.026 4.371 4.340 0.009 0.000 0.207 369 L C 1.819 178.718 176.870 0.048 0.000 1.090 369 L CA 0.491 55.310 54.840 -0.035 0.000 0.802 369 L CB 0.248 42.265 42.059 -0.070 0.000 0.947 369 L HN 0.079 nan 8.230 nan 0.000 0.453 370 C N -1.699 117.592 119.300 -0.014 0.000 3.065 370 C HA 0.172 4.637 4.460 0.009 0.000 0.285 370 C C 0.686 175.670 174.990 -0.010 0.000 1.257 370 C CA -0.958 58.064 59.018 0.007 0.000 1.691 370 C CB -0.243 27.489 27.740 -0.013 0.000 2.089 370 C HN 0.299 nan 8.230 nan 0.000 0.630 371 D N 2.648 123.012 120.400 -0.060 0.000 2.525 371 D HA 0.041 4.687 4.640 0.009 0.000 0.235 371 D C -1.437 174.853 176.300 -0.017 0.000 1.137 371 D CA -0.882 53.066 54.000 -0.086 0.000 0.868 371 D CB 0.565 41.163 40.800 -0.336 0.000 1.180 371 D HN 0.149 nan 8.370 nan 0.000 0.465 372 P HA -0.125 nan 4.420 nan 0.000 0.220 372 P C 0.698 178.086 177.300 0.146 0.000 1.148 372 P CA 1.210 64.389 63.100 0.133 0.000 0.803 372 P CB 0.014 31.805 31.700 0.152 0.000 0.782 373 H N -2.998 116.081 119.070 0.016 0.000 2.520 373 H HA 0.363 4.924 4.556 0.009 0.000 0.284 373 H C 0.902 176.235 175.328 0.008 0.000 1.037 373 H CA -0.154 55.899 56.048 0.009 0.000 1.168 373 H CB 0.063 29.830 29.762 0.009 0.000 1.497 373 H HN -0.048 nan 8.280 nan 0.000 0.547 374 R N -0.154 120.234 120.500 -0.185 0.000 2.845 374 R HA 0.201 4.546 4.340 0.009 0.000 0.112 374 R C 1.089 177.350 176.300 -0.066 0.000 1.012 374 R CA -0.678 55.346 56.100 -0.128 0.000 0.744 374 R CB -0.851 29.392 30.300 -0.095 0.000 0.926 374 R HN 0.089 nan 8.270 nan 0.000 0.376 375 Y N 1.536 121.851 120.300 0.025 0.000 2.439 375 Y HA -0.005 4.550 4.550 0.009 0.000 0.292 375 Y C 0.753 176.682 175.900 0.048 0.000 1.130 375 Y CA 1.429 59.565 58.100 0.060 0.000 1.254 375 Y CB -0.102 38.437 38.460 0.131 0.000 1.000 375 Y HN 0.555 nan 8.280 nan 0.000 0.554 376 N N 0.660 119.455 118.700 0.159 0.000 2.738 376 N HA -0.216 4.530 4.740 0.009 0.000 0.249 376 N C 0.441 176.034 175.510 0.138 0.000 1.047 376 N CA 0.359 53.478 53.050 0.115 0.000 0.707 376 N CB -1.110 37.427 38.487 0.083 0.000 0.937 376 N HN 0.590 nan 8.380 nan 0.000 0.545 377 I N -3.361 117.302 120.570 0.155 0.000 3.793 377 I HA 0.029 4.204 4.170 0.009 0.000 0.315 377 I C 1.800 178.012 176.117 0.158 0.000 1.275 377 I CA -0.410 60.979 61.300 0.149 0.000 1.214 377 I CB -0.022 38.068 38.000 0.149 0.000 1.018 377 I HN 0.077 nan 8.210 nan 0.000 0.439 378 L N 1.630 122.959 121.223 0.178 0.000 1.990 378 L HA -0.221 4.124 4.340 0.009 0.000 0.213 378 L C 2.590 179.672 176.870 0.353 0.000 1.072 378 L CA 1.960 56.943 54.840 0.238 0.000 0.755 378 L CB -1.041 41.128 42.059 0.184 0.000 0.889 378 L HN 0.419 nan 8.230 nan 0.000 0.432 379 E N -0.819 119.592 120.200 0.351 0.000 2.058 379 E HA -0.249 4.106 4.350 0.009 0.000 0.194 379 E C 1.780 178.409 176.600 0.049 0.000 0.997 379 E CA 1.532 58.048 56.400 0.193 0.000 0.801 379 E CB 0.026 29.782 29.700 0.093 0.000 0.746 379 E HN 0.536 nan 8.360 nan 0.000 0.450 380 D N -0.147 120.286 120.400 0.056 0.000 2.097 380 D HA -0.140 4.505 4.640 0.009 0.000 0.195 380 D C 2.080 178.363 176.300 -0.028 0.000 0.989 380 D CA 0.857 54.853 54.000 -0.007 0.000 0.827 380 D CB -0.287 40.519 40.800 0.009 0.000 0.966 380 D HN 0.075 nan 8.370 nan 0.000 0.456 381 V N 1.505 121.459 119.914 0.068 0.000 2.295 381 V HA -0.220 3.906 4.120 0.009 0.000 0.246 381 V C 2.558 178.717 176.094 0.108 0.000 1.049 381 V CA 1.768 64.150 62.300 0.137 0.000 1.024 381 V CB -0.826 31.174 31.823 0.294 0.000 0.648 381 V HN 0.177 nan 8.190 nan 0.000 0.447 382 A N -0.176 122.736 122.820 0.153 0.000 1.908 382 A HA -0.174 4.151 4.320 0.009 0.000 0.218 382 A C 2.399 179.950 177.584 -0.055 0.000 1.181 382 A CA 2.121 54.236 52.037 0.131 0.000 0.627 382 A CB -0.719 18.447 19.000 0.275 0.000 0.818 382 A HN 0.341 nan 8.150 nan 0.000 0.445 383 V N -0.740 119.092 119.914 -0.135 0.000 2.332 383 V HA -0.346 3.779 4.120 0.009 0.000 0.248 383 V C 2.642 178.568 176.094 -0.280 0.000 1.055 383 V CA 2.122 64.301 62.300 -0.202 0.000 1.038 383 V CB -1.140 30.568 31.823 -0.192 0.000 0.651 383 V HN 0.721 nan 8.190 nan 0.000 0.450 384 C N -0.544 118.505 119.300 -0.418 0.000 2.422 384 C HA -0.143 4.322 4.460 0.009 0.000 0.279 384 C C 2.657 177.212 174.990 -0.724 0.000 1.305 384 C CA 1.042 59.545 59.018 -0.858 0.000 1.757 384 C CB -1.017 25.767 27.740 -1.594 0.000 1.962 384 C HN 0.533 nan 8.230 nan 0.000 0.499 385 M N -0.268 119.161 119.600 -0.285 0.000 2.595 385 M HA 0.031 4.517 4.480 0.009 0.000 0.248 385 M C 0.516 176.809 176.300 -0.012 0.000 1.119 385 M CA 0.900 56.218 55.300 0.031 0.000 1.079 385 M CB -0.320 32.395 32.600 0.192 0.000 1.472 385 M HN 0.272 nan 8.290 nan 0.000 0.501 386 D N 0.983 121.324 120.400 -0.099 0.000 2.835 386 D HA -0.137 4.508 4.640 0.009 0.000 0.230 386 D C -0.832 175.443 176.300 -0.043 0.000 1.130 386 D CA 0.347 54.297 54.000 -0.082 0.000 0.738 386 D CB -0.869 39.896 40.800 -0.059 0.000 1.090 386 D HN 0.281 nan 8.370 nan 0.000 0.433 387 L N -0.224 120.978 121.223 -0.035 0.000 2.439 387 L HA 0.364 4.709 4.340 0.009 0.000 0.259 387 L C 0.965 177.780 176.870 -0.092 0.000 1.129 387 L CA -0.707 54.134 54.840 0.001 0.000 0.803 387 L CB 0.515 42.642 42.059 0.113 0.000 1.161 387 L HN 0.029 nan 8.230 nan 0.000 0.462 388 D N 0.524 120.891 120.400 -0.055 0.000 2.383 388 D HA 0.010 4.656 4.640 0.009 0.000 0.245 388 D C 1.000 177.118 176.300 -0.303 0.000 1.263 388 D CA -0.150 53.779 54.000 -0.117 0.000 0.936 388 D CB 0.788 41.575 40.800 -0.021 0.000 1.053 388 D HN 0.598 nan 8.370 nan 0.000 0.507 389 T N 0.718 114.922 114.554 -0.584 0.000 3.169 389 T HA 0.090 4.446 4.350 0.009 0.000 0.250 389 T C 1.368 175.700 174.700 -0.615 0.000 1.111 389 T CA 0.072 61.420 62.100 -1.252 0.000 1.010 389 T CB 0.012 68.089 68.868 -1.319 0.000 0.984 389 T HN 0.257 nan 8.240 nan 0.000 0.537 390 R N 0.384 120.728 120.500 -0.261 0.000 2.317 390 R HA 0.224 4.569 4.340 0.009 0.000 0.208 390 R C 0.482 176.806 176.300 0.039 0.000 0.914 390 R CA 0.228 56.277 56.100 -0.085 0.000 1.060 390 R CB 0.475 30.730 30.300 -0.074 0.000 1.015 390 R HN 0.343 nan 8.270 nan 0.000 0.498 391 T N -0.834 113.792 114.554 0.120 0.000 2.952 391 T HA 0.085 4.440 4.350 0.009 0.000 0.305 391 T C 1.088 175.962 174.700 0.290 0.000 1.064 391 T CA -0.582 61.617 62.100 0.166 0.000 1.008 391 T CB 1.736 70.665 68.868 0.101 0.000 1.078 391 T HN 0.189 nan 8.240 nan 0.000 0.459 392 T N 1.057 115.738 114.554 0.212 0.000 2.833 392 T HA -0.093 4.262 4.350 0.009 0.000 0.269 392 T C 1.992 176.751 174.700 0.099 0.000 1.054 392 T CA 1.662 63.850 62.100 0.146 0.000 1.135 392 T CB -0.542 68.362 68.868 0.061 0.000 0.869 392 T HN 0.700 nan 8.240 nan 0.000 0.466 393 S N 1.682 117.442 115.700 0.100 0.000 2.603 393 S HA 0.055 4.531 4.470 0.009 0.000 0.220 393 S C 2.016 176.666 174.600 0.084 0.000 0.967 393 S CA 0.449 58.689 58.200 0.066 0.000 0.920 393 S CB -0.658 62.573 63.200 0.051 0.000 0.773 393 S HN 0.716 nan 8.310 nan 0.000 0.529 394 S N 1.770 117.555 115.700 0.143 0.000 2.522 394 S HA 0.192 4.667 4.470 0.009 0.000 0.227 394 S C 1.000 175.682 174.600 0.138 0.000 0.986 394 S CA 0.234 58.525 58.200 0.151 0.000 0.929 394 S CB -1.022 62.296 63.200 0.197 0.000 0.769 394 S HN 0.673 nan 8.310 nan 0.000 0.529 395 L N 0.638 121.911 121.223 0.083 0.000 3.843 395 L HA -0.181 4.164 4.340 0.009 0.000 0.411 395 L C 1.659 178.545 176.870 0.027 0.000 1.205 395 L CA 0.697 55.530 54.840 -0.012 0.000 0.945 395 L CB -2.641 39.419 42.059 0.001 0.000 1.929 395 L HN 0.723 nan 8.230 nan 0.000 0.934 396 W N 0.179 121.492 121.300 0.021 0.000 2.342 396 W HA -0.162 4.503 4.660 0.009 0.000 0.297 396 W C 1.747 178.285 176.519 0.032 0.000 1.213 396 W CA 1.426 58.787 57.345 0.026 0.000 1.251 396 W CB -0.733 28.738 29.460 0.019 0.000 1.136 396 W HN 0.284 nan 8.180 nan 0.000 0.526 397 K N 1.062 121.073 120.400 -0.648 0.000 2.057 397 K HA -0.156 4.170 4.320 0.009 0.000 0.206 397 K C 1.541 178.007 176.600 -0.224 0.000 1.050 397 K CA 2.316 58.234 56.287 -0.615 0.000 0.935 397 K CB -0.381 31.579 32.500 -0.900 0.000 0.715 397 K HN 0.051 nan 8.250 nan 0.000 0.439 398 D N 0.751 121.040 120.400 -0.184 0.000 2.117 398 D HA -0.133 4.512 4.640 0.009 0.000 0.197 398 D C 1.632 177.927 176.300 -0.007 0.000 0.987 398 D CA 1.241 55.191 54.000 -0.083 0.000 0.829 398 D CB 0.029 40.789 40.800 -0.066 0.000 0.961 398 D HN 0.140 nan 8.370 nan 0.000 0.460 399 K N 0.533 120.956 120.400 0.038 0.000 2.057 399 K HA 0.034 4.359 4.320 0.009 0.000 0.206 399 K C 2.223 178.895 176.600 0.120 0.000 1.050 399 K CA 1.077 57.416 56.287 0.087 0.000 0.935 399 K CB -0.132 32.439 32.500 0.119 0.000 0.715 399 K HN 0.081 nan 8.250 nan 0.000 0.439 400 A N 1.635 124.548 122.820 0.155 0.000 1.902 400 A HA -0.113 4.212 4.320 0.009 0.000 0.217 400 A C 2.396 180.073 177.584 0.154 0.000 1.181 400 A CA 1.837 53.995 52.037 0.201 0.000 0.623 400 A CB -0.749 18.407 19.000 0.260 0.000 0.818 400 A HN 0.326 nan 8.150 nan 0.000 0.443 401 A N -0.515 122.353 122.820 0.080 0.000 1.902 401 A HA -0.011 4.314 4.320 0.009 0.000 0.217 401 A C 2.217 179.821 177.584 0.033 0.000 1.181 401 A CA 1.791 53.850 52.037 0.036 0.000 0.623 401 A CB -0.946 18.035 19.000 -0.031 0.000 0.818 401 A HN 0.400 nan 8.150 nan 0.000 0.443 402 V N 0.288 120.227 119.914 0.042 0.000 2.332 402 V HA -0.225 3.900 4.120 0.009 0.000 0.248 402 V C 2.576 178.712 176.094 0.070 0.000 1.055 402 V CA 2.196 64.526 62.300 0.051 0.000 1.038 402 V CB -0.710 31.149 31.823 0.060 0.000 0.651 402 V HN 0.503 nan 8.190 nan 0.000 0.450 403 E N -0.050 120.218 120.200 0.113 0.000 2.106 403 E HA -0.099 4.256 4.350 0.009 0.000 0.192 403 E C 2.133 178.788 176.600 0.091 0.000 0.984 403 E CA 1.128 57.623 56.400 0.159 0.000 0.806 403 E CB -0.325 29.473 29.700 0.164 0.000 0.750 403 E HN 0.589 nan 8.360 nan 0.000 0.458 404 I N 1.645 122.293 120.570 0.130 0.000 2.179 404 I HA -0.286 3.889 4.170 0.009 0.000 0.242 404 I C 2.118 178.226 176.117 -0.016 0.000 1.088 404 I CA 0.966 62.338 61.300 0.119 0.000 1.357 404 I CB -0.390 37.740 38.000 0.218 0.000 1.051 404 I HN 0.083 nan 8.210 nan 0.000 0.409 405 N N 0.761 119.447 118.700 -0.023 0.000 2.149 405 N HA -0.197 4.549 4.740 0.009 0.000 0.188 405 N C 1.918 177.389 175.510 -0.064 0.000 1.019 405 N CA 1.329 54.346 53.050 -0.056 0.000 0.857 405 N CB -0.218 38.249 38.487 -0.034 0.000 0.997 405 N HN 0.222 nan 8.380 nan 0.000 0.426 406 L N 1.478 122.657 121.223 -0.074 0.000 2.027 406 L HA -0.025 4.320 4.340 0.009 0.000 0.206 406 L C 2.307 179.033 176.870 -0.241 0.000 1.074 406 L CA 1.463 56.216 54.840 -0.144 0.000 0.745 406 L CB -0.874 41.075 42.059 -0.183 0.000 0.898 406 L HN 0.060 nan 8.230 nan 0.000 0.433 407 A N -0.915 121.699 122.820 -0.343 0.000 1.892 407 A HA -0.214 4.111 4.320 0.009 0.000 0.218 407 A C 2.285 179.793 177.584 -0.126 0.000 1.188 407 A CA 2.372 54.171 52.037 -0.397 0.000 0.631 407 A CB -1.282 17.175 19.000 -0.905 0.000 0.822 407 A HN 0.321 nan 8.150 nan 0.000 0.447 408 V N -0.117 119.744 119.914 -0.089 0.000 2.255 408 V HA -0.294 3.832 4.120 0.009 0.000 0.247 408 V C 2.602 178.696 176.094 0.000 0.000 1.051 408 V CA 2.153 64.436 62.300 -0.029 0.000 1.018 408 V CB -0.802 30.921 31.823 -0.165 0.000 0.641 408 V HN 0.578 nan 8.190 nan 0.000 0.445 409 L N -0.607 120.586 121.223 -0.051 0.000 2.012 409 L HA -0.243 4.102 4.340 0.009 0.000 0.210 409 L C 2.621 179.522 176.870 0.050 0.000 1.073 409 L CA 2.251 57.082 54.840 -0.014 0.000 0.748 409 L CB -0.809 41.237 42.059 -0.021 0.000 0.891 409 L HN 0.488 nan 8.230 nan 0.000 0.431 410 H N -0.552 118.471 119.070 -0.078 0.000 2.352 410 H HA -0.139 4.422 4.556 0.009 0.000 0.299 410 H C 2.266 177.581 175.328 -0.021 0.000 1.097 410 H CA 1.965 57.961 56.048 -0.087 0.000 1.311 410 H CB 0.101 29.747 29.762 -0.194 0.000 1.377 410 H HN 0.186 nan 8.280 nan 0.000 0.504 411 S N -0.562 115.103 115.700 -0.058 0.000 2.395 411 S HA -0.040 4.435 4.470 0.009 0.000 0.225 411 S C 1.799 176.381 174.600 -0.030 0.000 1.027 411 S CA 0.785 58.929 58.200 -0.092 0.000 0.965 411 S CB -0.313 62.919 63.200 0.053 0.000 0.812 411 S HN 0.300 nan 8.310 nan 0.000 0.482 412 F N 2.279 122.170 119.950 -0.098 0.000 2.134 412 F HA -0.092 4.439 4.527 0.008 0.000 0.299 412 F C 2.622 178.369 175.800 -0.087 0.000 1.097 412 F CA 1.011 58.977 58.000 -0.057 0.000 1.264 412 F CB -0.719 38.274 39.000 -0.012 0.000 1.001 412 F HN 0.198 nan 8.300 nan 0.000 0.479 413 Q N -0.559 119.278 119.800 0.061 0.000 2.050 413 Q HA -0.222 4.123 4.340 0.009 0.000 0.202 413 Q C 2.233 178.172 176.000 -0.102 0.000 0.980 413 Q CA 1.540 57.325 55.803 -0.030 0.000 0.840 413 Q CB -0.515 28.200 28.738 -0.039 0.000 0.898 413 Q HN 0.299 nan 8.270 nan 0.000 0.424 414 L N 0.143 121.243 121.223 -0.204 0.000 2.046 414 L HA -0.094 4.251 4.340 0.009 0.000 0.208 414 L C 1.939 178.724 176.870 -0.142 0.000 1.077 414 L CA 1.892 56.605 54.840 -0.211 0.000 0.747 414 L CB -0.587 41.271 42.059 -0.335 0.000 0.896 414 L HN 0.145 nan 8.230 nan 0.000 0.432 415 A N -1.307 121.424 122.820 -0.148 0.000 2.235 415 A HA -0.011 4.314 4.320 0.009 0.000 0.208 415 A C 0.735 178.253 177.584 -0.109 0.000 1.172 415 A CA 0.180 52.134 52.037 -0.139 0.000 0.786 415 A CB -0.365 18.514 19.000 -0.201 0.000 0.804 415 A HN 0.429 nan 8.150 nan 0.000 0.479 416 K N -1.109 119.241 120.400 -0.083 0.000 3.096 416 K HA -0.129 4.196 4.320 0.009 0.000 0.266 416 K C -0.638 175.933 176.600 -0.048 0.000 1.043 416 K CA 0.791 57.043 56.287 -0.059 0.000 0.758 416 K CB -2.773 29.692 32.500 -0.058 0.000 1.260 416 K HN 0.283 nan 8.250 nan 0.000 0.481 417 V N 1.432 121.330 119.914 -0.028 0.000 2.398 417 V HA 0.139 4.264 4.120 0.009 0.000 0.286 417 V C 0.866 177.053 176.094 0.155 0.000 1.026 417 V CA -0.625 61.694 62.300 0.031 0.000 0.868 417 V CB 1.866 33.633 31.823 -0.094 0.000 0.982 417 V HN 0.301 nan 8.190 nan 0.000 0.443 418 T N 6.550 121.140 114.554 0.060 0.000 2.891 418 T HA 0.274 4.629 4.350 0.009 0.000 0.296 418 T C -0.245 174.527 174.700 0.119 0.000 1.025 418 T CA 1.032 63.093 62.100 -0.067 0.000 1.149 418 T CB -0.052 68.615 68.868 -0.335 0.000 1.007 418 T HN 0.565 nan 8.240 nan 0.000 0.528 419 I N 2.648 123.236 120.570 0.029 0.000 2.918 419 I HA 0.639 4.815 4.170 0.009 0.000 0.301 419 I C -1.469 174.684 176.117 0.059 0.000 1.312 419 I CA -0.989 60.364 61.300 0.087 0.000 1.007 419 I CB 2.013 39.986 38.000 -0.044 0.000 1.281 419 I HN 0.431 nan 8.210 nan 0.000 0.440 420 V N 5.493 125.506 119.914 0.165 0.000 2.531 420 V HA 0.464 4.589 4.120 0.009 0.000 0.301 420 V C -1.020 175.129 176.094 0.091 0.000 1.034 420 V CA -0.314 62.075 62.300 0.149 0.000 0.865 420 V CB 2.009 34.004 31.823 0.287 0.000 0.995 420 V HN 0.884 nan 8.190 nan 0.000 0.424 421 D N 4.287 124.713 120.400 0.043 0.000 2.360 421 D HA 0.117 4.762 4.640 0.009 0.000 0.242 421 D C 1.271 177.553 176.300 -0.029 0.000 1.184 421 D CA 0.287 54.290 54.000 0.006 0.000 0.930 421 D CB 0.447 41.222 40.800 -0.042 0.000 1.161 421 D HN 0.728 nan 8.370 nan 0.000 0.447 422 H N -0.250 118.753 119.070 -0.112 0.000 2.491 422 H HA -0.102 4.459 4.556 0.009 0.000 0.290 422 H C 0.986 176.176 175.328 -0.230 0.000 1.050 422 H CA 1.125 57.060 56.048 -0.188 0.000 1.309 422 H CB -0.515 29.085 29.762 -0.270 0.000 1.392 422 H HN 0.513 nan 8.280 nan 0.000 0.554 423 H N 1.303 120.171 119.070 -0.337 0.000 2.299 423 H HA 0.108 4.669 4.556 0.008 0.000 0.302 423 H C 2.506 177.816 175.328 -0.030 0.000 1.078 423 H CA 1.421 57.377 56.048 -0.152 0.000 1.323 423 H CB -0.300 29.344 29.762 -0.196 0.000 1.381 423 H HN 0.505 nan 8.280 nan 0.000 0.498 424 A N 1.431 124.301 122.820 0.083 0.000 1.898 424 A HA -0.046 4.280 4.320 0.009 0.000 0.216 424 A C 2.705 180.358 177.584 0.115 0.000 1.181 424 A CA 1.650 53.742 52.037 0.092 0.000 0.620 424 A CB -0.824 18.222 19.000 0.077 0.000 0.819 424 A HN 0.427 nan 8.150 nan 0.000 0.442 425 A N -0.099 122.786 122.820 0.108 0.000 1.883 425 A HA -0.150 4.175 4.320 0.009 0.000 0.217 425 A C 2.477 180.154 177.584 0.155 0.000 1.186 425 A CA 2.784 54.904 52.037 0.139 0.000 0.624 425 A CB -1.458 17.610 19.000 0.113 0.000 0.822 425 A HN 0.761 nan 8.150 nan 0.000 0.444 426 T N -2.812 111.814 114.554 0.121 0.000 2.857 426 T HA -0.070 4.285 4.350 0.009 0.000 0.266 426 T C 1.708 176.533 174.700 0.208 0.000 1.048 426 T CA 1.289 63.482 62.100 0.155 0.000 1.139 426 T CB -0.828 68.097 68.868 0.096 0.000 0.874 426 T HN 0.053 nan 8.240 nan 0.000 0.455 427 V N 2.867 122.881 119.914 0.166 0.000 2.282 427 V HA -0.208 3.917 4.120 0.009 0.000 0.249 427 V C 3.230 179.418 176.094 0.157 0.000 1.057 427 V CA 2.320 64.710 62.300 0.150 0.000 1.032 427 V CB -1.058 30.835 31.823 0.117 0.000 0.645 427 V HN 0.816 nan 8.190 nan 0.000 0.447 428 S N -0.606 115.196 115.700 0.170 0.000 2.423 428 S HA -0.194 4.281 4.470 0.009 0.000 0.231 428 S C 1.934 176.662 174.600 0.213 0.000 1.014 428 S CA 1.475 59.776 58.200 0.168 0.000 0.965 428 S CB -0.642 62.659 63.200 0.168 0.000 0.785 428 S HN 0.546 nan 8.310 nan 0.000 0.495 429 F N 1.899 121.913 119.950 0.106 0.000 2.259 429 F HA 0.200 4.732 4.527 0.008 0.000 0.298 429 F C 2.167 178.056 175.800 0.149 0.000 1.088 429 F CA 0.973 59.049 58.000 0.128 0.000 1.358 429 F CB -0.223 38.833 39.000 0.093 0.000 1.040 429 F HN 0.117 nan 8.300 nan 0.000 0.505 430 M N 0.050 119.751 119.600 0.168 0.000 2.175 430 M HA -0.137 4.348 4.480 0.009 0.000 0.264 430 M C 2.180 178.470 176.300 -0.017 0.000 1.063 430 M CA 1.325 56.663 55.300 0.064 0.000 1.119 430 M CB -1.133 31.543 32.600 0.128 0.000 1.377 430 M HN 0.065 nan 8.290 nan 0.000 0.415 431 K N 0.124 120.539 120.400 0.026 0.000 2.032 431 K HA -0.223 4.102 4.320 0.009 0.000 0.209 431 K C 1.962 178.546 176.600 -0.027 0.000 1.048 431 K CA 1.966 58.261 56.287 0.013 0.000 0.927 431 K CB -0.732 31.797 32.500 0.049 0.000 0.712 431 K HN 0.379 nan 8.250 nan 0.000 0.441 432 H N 0.129 119.113 119.070 -0.144 0.000 2.319 432 H HA -0.075 4.486 4.556 0.008 0.000 0.297 432 H C 1.768 176.926 175.328 -0.283 0.000 1.097 432 H CA 2.436 58.360 56.048 -0.207 0.000 1.285 432 H CB -0.301 29.306 29.762 -0.258 0.000 1.368 432 H HN 0.188 nan 8.280 nan 0.000 0.495 433 L N 0.087 121.002 121.223 -0.513 0.000 2.043 433 L HA -0.244 4.101 4.340 0.009 0.000 0.212 433 L C 2.237 178.950 176.870 -0.263 0.000 1.075 433 L CA 1.600 56.184 54.840 -0.427 0.000 0.752 433 L CB -0.519 41.364 42.059 -0.294 0.000 0.891 433 L HN 0.411 nan 8.230 nan 0.000 0.432 434 D N -0.046 120.249 120.400 -0.176 0.000 2.092 434 D HA -0.170 4.475 4.640 0.009 0.000 0.193 434 D C 1.964 178.191 176.300 -0.121 0.000 0.994 434 D CA 1.222 55.156 54.000 -0.110 0.000 0.828 434 D CB -0.424 40.337 40.800 -0.064 0.000 0.963 434 D HN 0.290 nan 8.370 nan 0.000 0.450 435 N N 1.030 119.646 118.700 -0.140 0.000 2.069 435 N HA -0.142 4.603 4.740 0.009 0.000 0.191 435 N C 1.611 177.032 175.510 -0.148 0.000 1.031 435 N CA 0.882 53.864 53.050 -0.112 0.000 0.852 435 N CB -0.274 38.169 38.487 -0.072 0.000 1.018 435 N HN 0.305 nan 8.380 nan 0.000 0.423 436 E N 0.457 120.486 120.200 -0.284 0.000 2.208 436 E HA -0.135 4.220 4.350 0.009 0.000 0.193 436 E C 1.846 178.349 176.600 -0.162 0.000 0.988 436 E CA 0.414 56.656 56.400 -0.263 0.000 0.828 436 E CB -0.056 29.381 29.700 -0.437 0.000 0.763 436 E HN 0.349 nan 8.360 nan 0.000 0.478 437 Q N 1.660 121.373 119.800 -0.145 0.000 2.050 437 Q HA -0.131 4.215 4.340 0.009 0.000 0.202 437 Q C 1.850 177.805 176.000 -0.075 0.000 0.980 437 Q CA 1.722 57.469 55.803 -0.094 0.000 0.840 437 Q CB 0.048 28.740 28.738 -0.077 0.000 0.898 437 Q HN 0.121 nan 8.270 nan 0.000 0.424 438 K N -0.558 119.799 120.400 -0.070 0.000 2.025 438 K HA -0.039 4.286 4.320 0.009 0.000 0.207 438 K C 2.096 178.667 176.600 -0.048 0.000 1.049 438 K CA 1.148 57.403 56.287 -0.052 0.000 0.933 438 K CB -0.295 32.179 32.500 -0.043 0.000 0.714 438 K HN 0.251 nan 8.250 nan 0.000 0.438 439 A N 1.400 124.192 122.820 -0.048 0.000 1.898 439 A HA -0.102 4.223 4.320 0.009 0.000 0.216 439 A C 1.808 179.368 177.584 -0.040 0.000 1.181 439 A CA 1.282 53.302 52.037 -0.028 0.000 0.620 439 A CB -0.056 18.948 19.000 0.006 0.000 0.819 439 A HN 0.213 nan 8.150 nan 0.000 0.442 440 R N -3.036 117.427 120.500 -0.062 0.000 2.539 440 R HA 0.250 4.595 4.340 0.009 0.000 0.342 440 R C 0.851 177.111 176.300 -0.067 0.000 0.941 440 R CA 0.527 56.591 56.100 -0.061 0.000 1.146 440 R CB 0.668 30.925 30.300 -0.070 0.000 1.541 440 R HN 0.724 nan 8.270 nan 0.000 0.525 441 G N 1.028 109.783 108.800 -0.075 0.000 2.147 441 G HA2 -0.184 3.781 3.960 0.009 0.000 0.244 441 G HA3 -0.184 3.781 3.960 0.009 0.000 0.244 441 G C 0.218 175.085 174.900 -0.056 0.000 1.005 441 G CA 0.138 45.188 45.100 -0.084 0.000 0.713 441 G HN 0.732 nan 8.290 nan 0.000 0.515 442 G N -2.441 106.337 108.800 -0.036 0.000 2.336 442 G HA2 0.536 4.501 3.960 0.009 0.000 0.300 442 G HA3 0.536 4.501 3.960 0.009 0.000 0.300 442 G C -0.822 174.088 174.900 0.018 0.000 1.375 442 G CA 0.364 45.478 45.100 0.023 0.000 0.885 442 G HN 1.937 nan 8.290 nan 0.000 0.599 443 C N 2.039 121.378 119.300 0.064 0.000 2.705 443 C HA 0.729 5.194 4.460 0.009 0.000 0.369 443 C C -2.525 172.452 174.990 -0.021 0.000 1.069 443 C CA -1.265 57.745 59.018 -0.013 0.000 1.260 443 C CB 1.213 28.883 27.740 -0.116 0.000 1.764 443 C HN 0.702 nan 8.230 nan 0.000 0.469 444 P HA 0.379 nan 4.420 nan 0.000 0.267 444 P C -0.638 176.574 177.300 -0.147 0.000 1.209 444 P CA 0.639 63.391 63.100 -0.579 0.000 0.763 444 P CB 0.932 32.022 31.700 -1.018 0.000 0.816 445 A N 2.599 125.403 122.820 -0.027 0.000 2.488 445 A HA 0.416 4.741 4.320 0.009 0.000 0.298 445 A C -1.075 176.568 177.584 0.098 0.000 1.044 445 A CA -0.555 51.550 52.037 0.114 0.000 0.693 445 A CB 1.289 20.487 19.000 0.330 0.000 1.272 445 A HN 0.439 nan 8.150 nan 0.000 0.402 446 D N 2.027 122.468 120.400 0.069 0.000 2.443 446 D HA 0.138 4.783 4.640 0.009 0.000 0.221 446 D C 0.753 177.178 176.300 0.207 0.000 1.097 446 D CA -0.502 53.568 54.000 0.116 0.000 0.865 446 D CB 0.416 41.218 40.800 0.003 0.000 1.034 446 D HN 0.597 nan 8.370 nan 0.000 0.511 447 W N 4.307 125.649 121.300 0.070 0.000 2.342 447 W HA -0.216 4.449 4.660 0.009 0.000 0.297 447 W C 1.790 178.339 176.519 0.051 0.000 1.213 447 W CA 1.975 59.345 57.345 0.042 0.000 1.251 447 W CB 0.135 29.598 29.460 0.005 0.000 1.136 447 W HN 0.557 nan 8.180 nan 0.000 0.526 448 A N -1.384 121.679 122.820 0.405 0.000 2.014 448 A HA -0.130 4.195 4.320 0.009 0.000 0.218 448 A C 1.442 179.078 177.584 0.087 0.000 1.163 448 A CA 1.332 53.542 52.037 0.288 0.000 0.652 448 A CB -1.195 18.022 19.000 0.362 0.000 0.808 448 A HN 0.501 nan 8.150 nan 0.000 0.449 449 W N -0.734 120.527 121.300 -0.065 0.000 2.640 449 W HA 0.177 4.842 4.660 0.008 0.000 0.268 449 W C 1.807 178.205 176.519 -0.203 0.000 1.263 449 W CA 0.005 57.290 57.345 -0.099 0.000 1.344 449 W CB 0.004 29.437 29.460 -0.046 0.000 1.093 449 W HN 0.146 nan 8.180 nan 0.000 0.603 450 I N -0.421 120.094 120.570 -0.092 0.000 2.480 450 I HA -0.047 4.128 4.170 0.009 0.000 0.251 450 I C 0.631 176.529 176.117 -0.364 0.000 1.124 450 I CA 0.696 61.813 61.300 -0.304 0.000 1.444 450 I CB -1.337 36.395 38.000 -0.446 0.000 1.098 450 I HN -0.427 nan 8.210 nan 0.000 0.428 451 V N 4.461 124.068 119.914 -0.512 0.000 2.529 451 V HA 0.061 4.186 4.120 0.009 0.000 0.292 451 V C -1.874 174.029 176.094 -0.318 0.000 1.028 451 V CA -0.881 61.107 62.300 -0.520 0.000 1.074 451 V CB 0.125 31.371 31.823 -0.962 0.000 0.958 451 V HN 0.137 nan 8.190 nan 0.000 0.481 452 P HA 0.249 nan 4.420 nan 0.000 0.274 452 P C -2.043 175.126 177.300 -0.219 0.000 1.246 452 P CA -1.602 61.372 63.100 -0.211 0.000 0.795 452 P CB 0.107 31.694 31.700 -0.188 0.000 1.006 453 P HA 0.084 nan 4.420 nan 0.000 0.240 453 P C 0.210 177.394 177.300 -0.193 0.000 1.190 453 P CA 0.816 63.795 63.100 -0.200 0.000 0.781 453 P CB 0.168 31.745 31.700 -0.204 0.000 0.931 454 I N -5.866 114.546 120.570 -0.264 0.000 2.740 454 I HA 0.500 4.675 4.170 0.009 0.000 0.303 454 I C 0.099 176.089 176.117 -0.211 0.000 1.044 454 I CA -1.149 60.012 61.300 -0.231 0.000 1.064 454 I CB 1.960 39.801 38.000 -0.265 0.000 1.249 454 I HN -0.380 nan 8.210 nan 0.000 0.433 455 S N 2.266 117.905 115.700 -0.102 0.000 3.476 455 S HA -0.201 4.274 4.470 0.009 0.000 0.309 455 S C 1.437 176.014 174.600 -0.037 0.000 1.222 455 S CA 0.857 59.042 58.200 -0.024 0.000 0.922 455 S CB -1.784 61.474 63.200 0.096 0.000 1.023 455 S HN 1.296 nan 8.310 nan 0.000 0.591 456 G N 2.168 110.927 108.800 -0.067 0.000 2.732 456 G HA2 -0.382 3.583 3.960 0.009 0.000 0.222 456 G HA3 -0.382 3.583 3.960 0.009 0.000 0.222 456 G C 1.381 176.214 174.900 -0.113 0.000 1.203 456 G CA 1.813 46.899 45.100 -0.022 0.000 0.780 456 G HN 1.402 nan 8.290 nan 0.000 0.621 457 S N -0.311 115.099 115.700 -0.484 0.000 2.603 457 S HA 0.228 4.703 4.470 0.009 0.000 0.220 457 S C 1.828 176.334 174.600 -0.156 0.000 0.967 457 S CA 0.349 58.027 58.200 -0.870 0.000 0.920 457 S CB 0.139 62.522 63.200 -1.360 0.000 0.773 457 S HN 0.067 nan 8.310 nan 0.000 0.529 458 L N 2.620 123.826 121.223 -0.027 0.000 2.492 458 L HA 0.247 4.592 4.340 0.009 0.000 0.223 458 L C 1.352 178.345 176.870 0.204 0.000 1.132 458 L CA 0.663 55.575 54.840 0.119 0.000 0.850 458 L CB -1.006 41.152 42.059 0.164 0.000 0.966 458 L HN 0.590 nan 8.230 nan 0.000 0.454 459 T N -4.207 110.446 114.554 0.166 0.000 2.929 459 T HA 0.371 4.726 4.350 0.009 0.000 0.284 459 T C -1.763 173.085 174.700 0.247 0.000 1.014 459 T CA -1.863 60.350 62.100 0.189 0.000 1.051 459 T CB 1.858 70.787 68.868 0.102 0.000 1.028 459 T HN -0.139 nan 8.240 nan 0.000 0.485 460 P HA -0.012 nan 4.420 nan 0.000 0.229 460 P C 1.708 179.201 177.300 0.322 0.000 1.160 460 P CA 0.558 63.853 63.100 0.326 0.000 0.777 460 P CB -0.330 31.513 31.700 0.239 0.000 0.814 461 V N -4.140 115.909 119.914 0.226 0.000 2.667 461 V HA -0.138 3.987 4.120 0.009 0.000 0.252 461 V C 2.303 178.490 176.094 0.155 0.000 1.065 461 V CA 0.870 63.278 62.300 0.181 0.000 1.083 461 V CB -2.124 29.734 31.823 0.058 0.000 0.692 461 V HN -0.124 nan 8.190 nan 0.000 0.468 462 F N 2.114 122.026 119.950 -0.063 0.000 2.154 462 F HA -0.185 4.347 4.527 0.008 0.000 0.301 462 F C 2.400 178.300 175.800 0.166 0.000 1.087 462 F CA 2.201 60.188 58.000 -0.021 0.000 1.274 462 F CB -0.325 38.524 39.000 -0.252 0.000 1.009 462 F HN 0.293 nan 8.300 nan 0.000 0.485 463 H N -1.077 118.361 119.070 0.614 0.000 2.526 463 H HA 0.137 4.698 4.556 0.008 0.000 0.274 463 H C 0.243 175.838 175.328 0.445 0.000 0.999 463 H CA 0.228 56.590 56.048 0.522 0.000 1.157 463 H CB -0.176 29.854 29.762 0.447 0.000 1.407 463 H HN 0.250 nan 8.280 nan 0.000 0.568 464 Q N 1.918 122.002 119.800 0.473 0.000 2.347 464 Q HA 0.175 4.520 4.340 0.009 0.000 0.262 464 Q C -0.582 175.652 176.000 0.389 0.000 0.980 464 Q CA -0.444 55.587 55.803 0.380 0.000 0.867 464 Q CB 0.812 29.746 28.738 0.327 0.000 1.242 464 Q HN 0.212 nan 8.270 nan 0.000 0.453 465 E N 3.183 123.556 120.200 0.288 0.000 2.418 465 E HA 0.232 4.587 4.350 0.009 0.000 0.261 465 E C -0.490 176.243 176.600 0.221 0.000 1.070 465 E CA 0.471 56.994 56.400 0.205 0.000 0.931 465 E CB 0.715 30.511 29.700 0.159 0.000 0.954 465 E HN 0.598 nan 8.360 nan 0.000 0.439 466 M N 1.394 121.120 119.600 0.211 0.000 2.421 466 M HA 0.314 4.799 4.480 0.009 0.000 0.287 466 M C -1.388 175.027 176.300 0.191 0.000 1.183 466 M CA -0.897 54.542 55.300 0.233 0.000 0.916 466 M CB 2.348 35.142 32.600 0.324 0.000 1.701 466 M HN 0.150 nan 8.290 nan 0.000 0.470 467 V N 1.868 121.909 119.914 0.213 0.000 2.435 467 V HA 0.429 4.554 4.120 0.009 0.000 0.290 467 V C -0.485 175.761 176.094 0.254 0.000 1.030 467 V CA -0.673 61.789 62.300 0.269 0.000 0.881 467 V CB 1.580 33.616 31.823 0.356 0.000 0.983 467 V HN 0.886 nan 8.190 nan 0.000 0.445 468 N N 3.456 122.292 118.700 0.227 0.000 2.372 468 N HA 0.707 5.452 4.740 0.009 0.000 0.291 468 N C -1.709 173.914 175.510 0.188 0.000 1.024 468 N CA -0.427 52.668 53.050 0.074 0.000 0.873 468 N CB 1.804 40.331 38.487 0.067 0.000 1.206 468 N HN 0.748 nan 8.380 nan 0.000 0.486 469 Y N 0.727 121.047 120.300 0.033 0.000 2.662 469 Y HA 0.441 4.996 4.550 0.009 0.000 0.334 469 Y C -1.575 174.328 175.900 0.006 0.000 1.185 469 Y CA -1.134 56.979 58.100 0.022 0.000 1.074 469 Y CB 0.586 39.064 38.460 0.030 0.000 1.330 469 Y HN 0.201 nan 8.280 nan 0.000 0.458 470 I N 3.799 124.455 120.570 0.143 0.000 2.304 470 I HA 0.426 4.601 4.170 0.009 0.000 0.291 470 I C -0.645 175.531 176.117 0.097 0.000 1.018 470 I CA -0.410 60.919 61.300 0.049 0.000 1.260 470 I CB 0.872 38.894 38.000 0.037 0.000 1.390 470 I HN 0.460 nan 8.210 nan 0.000 0.475 471 L N 5.015 126.261 121.223 0.038 0.000 2.319 471 L HA 0.606 4.951 4.340 0.009 0.000 0.267 471 L C -0.038 176.826 176.870 -0.009 0.000 1.011 471 L CA -0.591 54.279 54.840 0.049 0.000 0.818 471 L CB 2.040 44.127 42.059 0.047 0.000 1.316 471 L HN 0.493 nan 8.230 nan 0.000 0.432 472 S N 0.721 116.427 115.700 0.010 0.000 2.542 472 S HA 0.651 5.126 4.470 0.009 0.000 0.293 472 S C -2.661 171.954 174.600 0.024 0.000 1.089 472 S CA -1.465 56.728 58.200 -0.012 0.000 0.961 472 S CB 1.912 65.122 63.200 0.016 0.000 1.062 472 S HN 0.218 nan 8.310 nan 0.000 0.483 473 P HA 0.346 nan 4.420 nan 0.000 0.266 473 P C -1.324 175.839 177.300 -0.229 0.000 1.193 473 P CA 0.012 63.019 63.100 -0.155 0.000 0.770 473 P CB 0.492 32.053 31.700 -0.231 0.000 0.836 474 A N 2.023 124.679 122.820 -0.274 0.000 2.556 474 A HA 0.723 5.048 4.320 0.009 0.000 0.294 474 A C -1.443 175.916 177.584 -0.374 0.000 1.091 474 A CA -0.470 51.406 52.037 -0.269 0.000 0.704 474 A CB 0.871 19.791 19.000 -0.135 0.000 1.300 474 A HN 0.299 nan 8.150 nan 0.000 0.406 475 F N 1.026 120.875 119.950 -0.168 0.000 2.408 475 F HA 0.651 5.183 4.527 0.007 0.000 0.344 475 F C 0.974 176.651 175.800 -0.205 0.000 1.112 475 F CA 0.140 58.037 58.000 -0.172 0.000 1.096 475 F CB 1.682 40.532 39.000 -0.251 0.000 1.129 475 F HN 0.541 nan 8.300 nan 0.000 0.486 476 R N 1.639 122.152 120.500 0.022 0.000 2.854 476 R HA 0.485 4.830 4.340 0.009 0.000 0.271 476 R C -1.491 174.747 176.300 -0.103 0.000 0.994 476 R CA -1.223 54.814 56.100 -0.106 0.000 0.945 476 R CB 1.585 31.869 30.300 -0.026 0.000 1.194 476 R HN 0.390 nan 8.270 nan 0.000 0.476 477 Y N 1.382 121.704 120.300 0.037 0.000 2.326 477 Y HA 0.110 4.666 4.550 0.009 0.000 0.333 477 Y C 0.685 176.585 175.900 -0.000 0.000 1.240 477 Y CA -0.005 58.106 58.100 0.019 0.000 1.365 477 Y CB 0.708 39.168 38.460 -0.000 0.000 1.289 477 Y HN 0.433 nan 8.280 nan 0.000 0.548 478 Q N 2.147 122.042 119.800 0.157 0.000 2.456 478 Q HA 0.625 4.970 4.340 0.009 0.000 0.283 478 Q C -2.980 172.994 176.000 -0.045 0.000 1.084 478 Q CA -2.370 53.458 55.803 0.041 0.000 0.801 478 Q CB 1.993 30.744 28.738 0.021 0.000 1.434 478 Q HN 0.341 nan 8.270 nan 0.000 0.419 479 P HA 0.097 nan 4.420 nan 0.000 0.269 479 P C -0.783 176.310 177.300 -0.345 0.000 1.215 479 P CA -0.115 62.864 63.100 -0.202 0.000 0.780 479 P CB 0.467 32.059 31.700 -0.179 0.000 0.898 480 D N 2.608 122.670 120.400 -0.563 0.000 2.443 480 D HA 0.031 4.676 4.640 0.009 0.000 0.239 480 D C -1.296 174.408 176.300 -0.993 0.000 1.136 480 D CA -0.967 52.415 54.000 -1.031 0.000 0.879 480 D CB 0.181 39.907 40.800 -1.790 0.000 1.195 480 D HN 0.237 nan 8.370 nan 0.000 0.443 481 P HA -0.001 nan 4.420 nan 0.000 0.230 481 P C -0.032 176.907 177.300 -0.602 0.000 1.158 481 P CA 0.581 63.250 63.100 -0.718 0.000 0.769 481 P CB 0.081 31.239 31.700 -0.903 0.000 0.807 482 W N 0.000 120.902 121.300 -0.664 0.000 2.388 482 W HA 0.000 4.665 4.660 0.008 0.000 0.303 482 W CA 0.000 57.113 57.345 -0.387 0.000 1.226 482 W CB 0.000 29.237 29.460 -0.372 0.000 1.126 482 W HN 0.000 nan 8.180 nan 0.000 0.535