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 3owq_1_D DATA FIRST_RESID 69 DATA SEQUENCE KKKPFSVLLX GSDXXXXXXX GRADTIILAT ANKQQNAVEX VSIPRDTKVD DATA SEQUENCE YXXXDIGKIN ASYSNGGPSG TVSAVEKLXP GVPVDYFISI NXEGFKDLVD DATA SEQUENCE AVGGITVYND IDLTEVNSKF VKGNITLNGT DALQYVRIRH EDPRGDFGRQ DATA SEQUENCE DRQRDVIIGI ANKVISXXXX XNFESIXKAV GDNFQTNXTL TDITSXATNY DATA SEQUENCE SSVLKNVDSQ ELKGEGEXIY SESYGFDLYY FAPDETDLER VINXFKKSLD DATA SEQUENCE IT 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 69 K HA 0.000 nan 4.320 nan 0.000 0.191 69 K C 0.000 176.644 176.600 0.073 0.000 0.988 69 K CA 0.000 56.377 56.287 0.149 0.000 0.838 69 K CB 0.000 32.538 32.500 0.063 0.000 1.064 70 K N 0.466 120.942 120.400 0.127 0.000 2.864 70 K HA 0.209 4.480 4.320 -0.081 0.000 0.192 70 K C -0.401 176.293 176.600 0.156 0.000 1.576 70 K CA -0.433 55.867 56.287 0.022 0.000 1.283 70 K CB 0.270 32.775 32.500 0.009 0.000 1.778 70 K HN -0.188 nan 8.250 nan 0.000 0.611 71 K N 3.436 123.968 120.400 0.221 0.000 2.412 71 K HA 0.195 4.467 4.320 -0.081 0.000 0.284 71 K C -2.542 174.289 176.600 0.385 0.000 1.046 71 K CA -1.550 54.875 56.287 0.231 0.000 0.999 71 K CB 0.166 32.765 32.500 0.166 0.000 0.941 71 K HN 0.006 nan 8.250 nan 0.000 0.474 72 P HA -0.049 nan 4.420 nan 0.000 0.267 72 P C -0.957 176.510 177.300 0.278 0.000 1.200 72 P CA -0.010 63.283 63.100 0.320 0.000 0.772 72 P CB 0.360 32.156 31.700 0.160 0.000 0.855 73 F N -1.165 118.813 119.950 0.047 0.000 2.679 73 F HA 0.821 5.300 4.527 -0.081 0.000 0.341 73 F C -0.523 175.278 175.800 0.002 0.000 1.095 73 F CA -1.436 56.572 58.000 0.014 0.000 1.004 73 F CB 0.690 39.721 39.000 0.051 0.000 1.388 73 F HN 0.247 nan 8.300 nan 0.000 0.505 74 S N 0.625 116.405 115.700 0.133 0.000 2.521 74 S HA 0.734 5.156 4.470 -0.081 0.000 0.295 74 S C -1.536 173.160 174.600 0.160 0.000 1.098 74 S CA -0.706 57.488 58.200 -0.010 0.000 0.999 74 S CB 1.351 64.493 63.200 -0.096 0.000 1.034 74 S HN 1.317 nan 8.310 nan 0.000 0.483 75 V N 4.354 124.324 119.914 0.093 0.000 2.482 75 V HA 0.631 4.703 4.120 -0.081 0.000 0.295 75 V C -1.008 175.130 176.094 0.074 0.000 1.026 75 V CA -0.858 61.546 62.300 0.174 0.000 0.856 75 V CB 1.309 33.261 31.823 0.216 0.000 1.001 75 V HN 1.001 nan 8.190 nan 0.000 0.424 76 L N 7.417 128.700 121.223 0.098 0.000 2.350 76 L HA 0.696 4.988 4.340 -0.081 0.000 0.275 76 L C -0.713 176.217 176.870 0.099 0.000 1.099 76 L CA 0.500 55.379 54.840 0.065 0.000 0.808 76 L CB 1.276 43.374 42.059 0.066 0.000 1.149 76 L HN 0.681 nan 8.230 nan 0.000 0.442 80 S N 1.288 116.855 115.700 -0.222 0.000 2.869 80 S HA 0.830 5.252 4.470 -0.081 0.000 0.237 80 S C -0.389 174.135 174.600 -0.127 0.000 1.077 80 S CA -0.554 57.480 58.200 -0.278 0.000 1.140 80 S CB 1.679 64.521 63.200 -0.597 0.000 1.187 80 S HN 0.429 nan 8.310 nan 0.000 0.571 90 R N 0.776 121.419 120.500 0.237 0.000 2.548 90 R HA 0.668 4.959 4.340 -0.081 0.000 0.280 90 R C -0.230 176.029 176.300 -0.068 0.000 1.061 90 R CA -0.905 55.279 56.100 0.139 0.000 0.915 90 R CB 2.479 32.817 30.300 0.063 0.000 1.210 90 R HN 0.858 nan 8.270 nan 0.000 0.442 91 A N 2.180 124.941 122.820 -0.099 0.000 2.544 91 A HA 0.150 4.422 4.320 -0.081 0.000 0.301 91 A C -0.272 177.237 177.584 -0.126 0.000 1.368 91 A CA -0.240 51.641 52.037 -0.261 0.000 1.045 91 A CB -0.283 18.619 19.000 -0.164 0.000 1.129 91 A HN 0.822 nan 8.150 nan 0.000 0.540 92 D N 0.740 121.058 120.400 -0.136 0.000 2.340 92 D HA 0.094 4.686 4.640 -0.081 0.000 0.220 92 D C -0.043 176.202 176.300 -0.092 0.000 1.039 92 D CA 1.134 55.080 54.000 -0.090 0.000 0.866 92 D CB 0.485 41.236 40.800 -0.081 0.000 0.913 92 D HN 0.430 nan 8.370 nan 0.000 0.523 93 T N 0.546 115.036 114.554 -0.106 0.000 2.937 93 T HA 0.534 4.835 4.350 -0.081 0.000 0.297 93 T C -0.633 174.023 174.700 -0.073 0.000 0.991 93 T CA -0.515 61.530 62.100 -0.092 0.000 0.990 93 T CB 1.474 70.277 68.868 -0.109 0.000 0.991 93 T HN -0.111 nan 8.240 nan 0.000 0.440 94 I N 3.992 124.534 120.570 -0.048 0.000 2.478 94 I HA 0.527 4.649 4.170 -0.081 0.000 0.287 94 I C -1.326 174.789 176.117 -0.003 0.000 1.042 94 I CA -0.911 60.375 61.300 -0.023 0.000 1.067 94 I CB 1.834 39.827 38.000 -0.012 0.000 1.233 94 I HN 0.432 nan 8.210 nan 0.000 0.431 95 I N 6.891 127.467 120.570 0.010 0.000 2.468 95 I HA 0.309 4.430 4.170 -0.081 0.000 0.285 95 I C -0.753 175.379 176.117 0.026 0.000 1.039 95 I CA -0.422 60.896 61.300 0.030 0.000 1.074 95 I CB 1.889 39.907 38.000 0.031 0.000 1.228 95 I HN 0.351 nan 8.210 nan 0.000 0.436 96 L N 7.147 128.387 121.223 0.028 0.000 2.257 96 L HA 0.878 5.169 4.340 -0.081 0.000 0.290 96 L C -0.193 176.636 176.870 -0.068 0.000 1.044 96 L CA -0.031 54.759 54.840 -0.083 0.000 0.810 96 L CB 0.609 42.533 42.059 -0.226 0.000 1.193 96 L HN 0.705 nan 8.230 nan 0.000 0.425 97 A N 3.162 125.934 122.820 -0.080 0.000 2.343 97 A HA 0.782 5.054 4.320 -0.081 0.000 0.316 97 A C -0.295 177.219 177.584 -0.117 0.000 1.104 97 A CA -0.165 51.855 52.037 -0.027 0.000 0.768 97 A CB 1.033 20.037 19.000 0.007 0.000 1.213 97 A HN 0.740 nan 8.150 nan 0.000 0.456 98 T N -0.373 114.144 114.554 -0.063 0.000 2.829 98 T HA 0.773 5.075 4.350 -0.081 0.000 0.280 98 T C -0.277 174.323 174.700 -0.166 0.000 0.999 98 T CA -0.118 61.899 62.100 -0.138 0.000 0.983 98 T CB 1.624 70.494 68.868 0.004 0.000 0.968 98 T HN 1.573 nan 8.240 nan 0.000 0.446 99 A N 3.120 125.699 122.820 -0.400 0.000 2.331 99 A HA 0.726 4.998 4.320 -0.081 0.000 0.320 99 A C -0.258 177.223 177.584 -0.170 0.000 1.138 99 A CA -0.920 50.921 52.037 -0.326 0.000 0.790 99 A CB 0.918 19.585 19.000 -0.555 0.000 1.206 99 A HN 0.868 nan 8.150 nan 0.000 0.470 100 N N 2.468 121.185 118.700 0.030 0.000 2.531 100 N HA 0.114 4.805 4.740 -0.081 0.000 0.268 100 N C 0.298 175.890 175.510 0.136 0.000 1.023 100 N CA -0.334 52.785 53.050 0.114 0.000 0.896 100 N CB 1.601 40.129 38.487 0.069 0.000 1.233 100 N HN 0.785 nan 8.380 nan 0.000 0.512 101 K N 2.390 122.894 120.400 0.173 0.000 2.211 101 K HA -0.132 4.140 4.320 -0.081 0.000 0.204 101 K C 0.668 177.257 176.600 -0.018 0.000 1.047 101 K CA 1.541 57.823 56.287 -0.008 0.000 0.935 101 K CB 0.404 32.683 32.500 -0.369 0.000 0.728 101 K HN 0.444 nan 8.250 nan 0.000 0.452 102 Q N 0.018 119.823 119.800 0.009 0.000 2.472 102 Q HA -0.012 4.279 4.340 -0.081 0.000 0.208 102 Q C 0.811 176.820 176.000 0.015 0.000 0.958 102 Q CA 0.852 56.658 55.803 0.006 0.000 0.932 102 Q CB 0.600 29.348 28.738 0.016 0.000 1.007 102 Q HN 0.416 nan 8.270 nan 0.000 0.508 103 Q N -1.044 118.771 119.800 0.025 0.000 2.179 103 Q HA 0.188 4.479 4.340 -0.081 0.000 0.244 103 Q C -0.625 175.391 176.000 0.026 0.000 0.808 103 Q CA -0.119 55.698 55.803 0.025 0.000 0.955 103 Q CB 0.649 29.405 28.738 0.029 0.000 1.141 103 Q HN 0.262 nan 8.270 nan 0.000 0.485 104 N N 0.930 119.650 118.700 0.033 0.000 2.671 104 N HA -0.158 4.534 4.740 -0.081 0.000 0.261 104 N C -1.168 174.366 175.510 0.040 0.000 1.053 104 N CA 0.834 53.907 53.050 0.039 0.000 0.732 104 N CB -0.893 37.609 38.487 0.026 0.000 0.887 104 N HN 0.393 nan 8.380 nan 0.000 0.546 105 A N -0.817 122.029 122.820 0.044 0.000 2.547 105 A HA 0.723 4.995 4.320 -0.081 0.000 0.297 105 A C -0.735 176.869 177.584 0.034 0.000 1.056 105 A CA -0.648 51.412 52.037 0.038 0.000 0.688 105 A CB 1.576 20.596 19.000 0.033 0.000 1.282 105 A HN 0.167 nan 8.150 nan 0.000 0.400 106 V N 2.337 122.271 119.914 0.034 0.000 2.417 106 V HA 0.553 4.624 4.120 -0.081 0.000 0.291 106 V C -0.098 176.028 176.094 0.053 0.000 1.024 106 V CA -0.599 61.717 62.300 0.026 0.000 0.861 106 V CB 1.301 33.141 31.823 0.028 0.000 0.985 106 V HN 0.927 nan 8.190 nan 0.000 0.436 110 S N 5.125 120.875 115.700 0.083 0.000 2.399 110 S HA 0.566 4.988 4.470 -0.081 0.000 0.301 110 S C -0.198 174.413 174.600 0.019 0.000 1.093 110 S CA -0.481 57.740 58.200 0.035 0.000 1.077 110 S CB 0.037 63.236 63.200 -0.001 0.000 0.980 110 S HN 0.802 nan 8.310 nan 0.000 0.494 111 I N 5.172 125.760 120.570 0.029 0.000 2.312 111 I HA 0.510 4.631 4.170 -0.081 0.000 0.291 111 I C -2.605 173.481 176.117 -0.051 0.000 1.031 111 I CA -2.419 58.896 61.300 0.025 0.000 1.293 111 I CB 0.994 39.040 38.000 0.077 0.000 1.403 111 I HN 0.330 nan 8.210 nan 0.000 0.484 112 P HA -0.031 nan 4.420 nan 0.000 0.263 112 P C 0.424 177.658 177.300 -0.110 0.000 1.175 112 P CA 0.080 63.021 63.100 -0.265 0.000 0.761 112 P CB 0.522 31.784 31.700 -0.729 0.000 0.794 113 R N 3.473 123.925 120.500 -0.080 0.000 2.117 113 R HA -0.221 4.070 4.340 -0.081 0.000 0.243 113 R C 0.635 176.938 176.300 0.004 0.000 1.143 113 R CA 1.889 57.971 56.100 -0.030 0.000 0.968 113 R CB -0.385 29.893 30.300 -0.036 0.000 0.863 113 R HN 0.390 nan 8.270 nan 0.000 0.444 114 D N 0.558 120.966 120.400 0.014 0.000 2.363 114 D HA -0.008 4.584 4.640 -0.081 0.000 0.220 114 D C -0.079 176.276 176.300 0.092 0.000 0.994 114 D CA 0.505 54.523 54.000 0.029 0.000 0.890 114 D CB -0.059 40.786 40.800 0.075 0.000 0.906 114 D HN 0.186 nan 8.370 nan 0.000 0.530 115 T N 1.563 116.227 114.554 0.184 0.000 2.867 115 T HA -0.146 4.155 4.350 -0.081 0.000 0.290 115 T C 0.589 175.414 174.700 0.209 0.000 1.025 115 T CA 0.410 62.689 62.100 0.298 0.000 1.146 115 T CB 0.670 69.701 68.868 0.271 0.000 1.024 115 T HN 0.024 nan 8.240 nan 0.000 0.519 116 K N 3.611 124.122 120.400 0.184 0.000 2.338 116 K HA 0.370 4.642 4.320 -0.081 0.000 0.290 116 K C -0.450 176.201 176.600 0.086 0.000 1.069 116 K CA -0.448 55.926 56.287 0.145 0.000 0.941 116 K CB 0.360 32.872 32.500 0.021 0.000 1.023 116 K HN 0.384 nan 8.250 nan 0.000 0.477 117 V N 3.254 123.228 119.914 0.099 0.000 2.881 117 V HA 0.340 4.411 4.120 -0.081 0.000 0.316 117 V C -0.865 175.274 176.094 0.076 0.000 1.070 117 V CA -0.782 61.565 62.300 0.078 0.000 0.976 117 V CB 1.982 33.856 31.823 0.085 0.000 1.038 117 V HN 0.880 nan 8.190 nan 0.000 0.446 118 D N 2.329 122.780 120.400 0.085 0.000 2.217 118 D HA 0.383 4.974 4.640 -0.081 0.000 0.248 118 D C -0.626 175.827 176.300 0.255 0.000 1.008 118 D CA 0.326 54.422 54.000 0.160 0.000 0.914 118 D CB 0.980 41.844 40.800 0.106 0.000 1.182 118 D HN 0.474 nan 8.370 nan 0.000 0.451 124 I N 2.152 122.665 120.570 -0.096 0.000 2.392 124 I HA 0.815 4.937 4.170 -0.081 0.000 0.295 124 I C 0.269 176.392 176.117 0.011 0.000 0.985 124 I CA 0.204 61.462 61.300 -0.070 0.000 1.221 124 I CB 1.297 39.162 38.000 -0.225 0.000 1.366 124 I HN 0.433 nan 8.210 nan 0.000 0.467 125 G N 5.345 114.196 108.800 0.084 0.000 2.730 125 G HA2 0.461 4.373 3.960 -0.081 0.000 0.289 125 G HA3 0.461 4.373 3.960 -0.081 0.000 0.289 125 G C -1.431 173.633 174.900 0.273 0.000 1.341 125 G CA -0.810 44.401 45.100 0.186 0.000 0.932 125 G HN 0.542 nan 8.290 nan 0.000 0.481 126 K N 0.576 121.108 120.400 0.220 0.000 2.240 126 K HA 0.263 4.534 4.320 -0.081 0.000 0.271 126 K C 1.048 177.706 176.600 0.097 0.000 1.018 126 K CA -0.777 55.597 56.287 0.144 0.000 0.874 126 K CB 1.677 34.182 32.500 0.010 0.000 1.098 126 K HN 0.285 nan 8.250 nan 0.000 0.458 127 I N 4.339 124.967 120.570 0.097 0.000 2.229 127 I HA -0.389 3.733 4.170 -0.081 0.000 0.250 127 I C 1.603 177.755 176.117 0.058 0.000 1.096 127 I CA 2.015 63.361 61.300 0.076 0.000 1.358 127 I CB -0.317 37.728 38.000 0.075 0.000 1.047 127 I HN 0.801 nan 8.210 nan 0.000 0.422 128 N N 1.111 119.838 118.700 0.045 0.000 2.381 128 N HA -0.080 4.611 4.740 -0.081 0.000 0.182 128 N C 1.570 177.118 175.510 0.065 0.000 1.025 128 N CA 1.397 54.469 53.050 0.036 0.000 0.888 128 N CB -0.806 37.689 38.487 0.013 0.000 0.965 128 N HN 0.359 nan 8.380 nan 0.000 0.438 129 A N 0.078 122.937 122.820 0.066 0.000 2.235 129 A HA 0.065 4.336 4.320 -0.081 0.000 0.208 129 A C 2.076 179.703 177.584 0.071 0.000 1.172 129 A CA 0.750 52.831 52.037 0.072 0.000 0.786 129 A CB -0.736 18.302 19.000 0.064 0.000 0.804 129 A HN 0.519 nan 8.150 nan 0.000 0.479 130 S N -1.691 114.054 115.700 0.074 0.000 2.481 130 S HA -0.153 4.269 4.470 -0.081 0.000 0.231 130 S C 1.707 176.341 174.600 0.057 0.000 0.996 130 S CA 0.974 59.205 58.200 0.052 0.000 0.942 130 S CB -0.691 62.536 63.200 0.044 0.000 0.768 130 S HN 0.602 nan 8.310 nan 0.000 0.520 131 Y N 3.573 123.852 120.300 -0.035 0.000 2.373 131 Y HA -0.085 4.418 4.550 -0.079 0.000 0.293 131 Y C 2.592 178.468 175.900 -0.039 0.000 1.129 131 Y CA 0.785 58.855 58.100 -0.050 0.000 1.226 131 Y CB -0.560 37.876 38.460 -0.040 0.000 1.000 131 Y HN 0.481 nan 8.280 nan 0.000 0.549 132 S N 0.947 116.638 115.700 -0.014 0.000 2.351 132 S HA -0.208 4.213 4.470 -0.081 0.000 0.220 132 S C 0.933 175.449 174.600 -0.139 0.000 1.035 132 S CA 0.876 59.032 58.200 -0.073 0.000 1.031 132 S CB -1.383 61.819 63.200 0.002 0.000 0.928 132 S HN 0.633 nan 8.310 nan 0.000 0.433 133 N N 1.780 120.422 118.700 -0.097 0.000 2.420 133 N HA 0.335 5.026 4.740 -0.081 0.000 0.262 133 N C 1.123 176.552 175.510 -0.134 0.000 1.144 133 N CA 0.625 53.618 53.050 -0.095 0.000 0.952 133 N CB 0.612 39.066 38.487 -0.054 0.000 1.081 133 N HN 0.710 nan 8.380 nan 0.000 0.480 134 G N 1.484 110.200 108.800 -0.140 0.000 2.347 134 G HA2 -0.173 3.739 3.960 -0.081 0.000 0.247 134 G HA3 -0.173 3.739 3.960 -0.081 0.000 0.247 134 G C 0.693 175.457 174.900 -0.228 0.000 1.037 134 G CA 0.629 45.640 45.100 -0.148 0.000 0.622 134 G HN 1.635 nan 8.290 nan 0.000 0.521 135 G N -0.523 108.056 108.800 -0.368 0.000 2.464 135 G HA2 0.084 3.996 3.960 -0.081 0.000 0.216 135 G HA3 0.084 3.996 3.960 -0.081 0.000 0.216 135 G C -1.150 173.413 174.900 -0.562 0.000 1.186 135 G CA 0.514 45.240 45.100 -0.623 0.000 1.010 135 G HN 0.716 nan 8.290 nan 0.000 0.585 136 P HA -0.017 nan 4.420 nan 0.000 0.220 136 P C 2.306 179.300 177.300 -0.509 0.000 1.148 136 P CA 2.777 65.659 63.100 -0.364 0.000 0.803 136 P CB -0.189 31.082 31.700 -0.714 0.000 0.782 137 S N -0.823 114.606 115.700 -0.452 0.000 2.374 137 S HA -0.192 4.230 4.470 -0.081 0.000 0.227 137 S C 2.300 176.786 174.600 -0.191 0.000 1.037 137 S CA 1.699 59.721 58.200 -0.297 0.000 1.024 137 S CB -2.030 61.067 63.200 -0.171 0.000 0.861 137 S HN 0.215 nan 8.310 nan 0.000 0.456 138 G N 1.285 109.986 108.800 -0.166 0.000 2.421 138 G HA2 -0.131 3.781 3.960 -0.081 0.000 0.216 138 G HA3 -0.131 3.781 3.960 -0.081 0.000 0.216 138 G C 1.516 176.385 174.900 -0.051 0.000 1.171 138 G CA 1.402 46.446 45.100 -0.094 0.000 0.775 138 G HN 0.575 nan 8.290 nan 0.000 0.543 139 T N 0.934 115.468 114.554 -0.032 0.000 2.821 139 T HA -0.087 4.214 4.350 -0.081 0.000 0.267 139 T C 2.523 177.209 174.700 -0.022 0.000 1.046 139 T CA 1.098 63.201 62.100 0.005 0.000 1.139 139 T CB -0.218 68.677 68.868 0.046 0.000 0.871 139 T HN 0.064 nan 8.240 nan 0.000 0.454 140 V N 1.728 121.601 119.914 -0.068 0.000 2.490 140 V HA -0.161 3.910 4.120 -0.081 0.000 0.250 140 V C 2.591 178.667 176.094 -0.030 0.000 1.061 140 V CA 1.741 64.012 62.300 -0.049 0.000 1.064 140 V CB -0.707 31.073 31.823 -0.073 0.000 0.670 140 V HN 0.452 nan 8.190 nan 0.000 0.461 141 S N 0.092 115.771 115.700 -0.035 0.000 2.436 141 S HA 0.033 4.455 4.470 -0.081 0.000 0.228 141 S C 2.122 176.721 174.600 -0.002 0.000 1.014 141 S CA 1.044 59.233 58.200 -0.019 0.000 0.950 141 S CB -0.175 63.012 63.200 -0.023 0.000 0.784 141 S HN 0.641 nan 8.310 nan 0.000 0.504 142 A N 0.884 123.707 122.820 0.005 0.000 1.970 142 A HA 0.127 4.398 4.320 -0.081 0.000 0.216 142 A C 2.127 179.727 177.584 0.027 0.000 1.170 142 A CA 0.743 52.794 52.037 0.023 0.000 0.645 142 A CB -0.431 18.589 19.000 0.033 0.000 0.816 142 A HN 0.336 nan 8.150 nan 0.000 0.447 143 V N 0.119 120.044 119.914 0.018 0.000 2.719 143 V HA -0.137 3.934 4.120 -0.081 0.000 0.252 143 V C 2.176 178.280 176.094 0.016 0.000 1.065 143 V CA 1.722 64.035 62.300 0.021 0.000 1.086 143 V CB -0.535 31.293 31.823 0.008 0.000 0.700 143 V HN 0.585 nan 8.190 nan 0.000 0.467 144 E N 0.080 120.283 120.200 0.005 0.000 2.158 144 E HA -0.164 4.137 4.350 -0.081 0.000 0.191 144 E C 2.131 178.737 176.600 0.010 0.000 0.982 144 E CA 0.667 57.069 56.400 0.002 0.000 0.823 144 E CB 0.048 29.744 29.700 -0.007 0.000 0.766 144 E HN 0.493 nan 8.360 nan 0.000 0.468 145 K N 0.801 121.208 120.400 0.012 0.000 2.167 145 K HA -0.058 4.214 4.320 -0.081 0.000 0.203 145 K C 1.198 177.809 176.600 0.018 0.000 1.052 145 K CA -0.007 56.286 56.287 0.010 0.000 0.956 145 K CB 0.075 32.580 32.500 0.010 0.000 0.735 145 K HN -0.066 nan 8.250 nan 0.000 0.451 149 G N 0.339 109.161 108.800 0.036 0.000 3.088 149 G HA2 0.336 4.248 3.960 -0.081 0.000 0.212 149 G HA3 0.336 4.248 3.960 -0.081 0.000 0.212 149 G C 0.058 174.984 174.900 0.044 0.000 1.173 149 G CA 0.281 45.402 45.100 0.036 0.000 0.779 149 G HN 0.234 nan 8.290 nan 0.000 0.540 150 V N 3.019 122.963 119.914 0.050 0.000 2.350 150 V HA 0.339 4.410 4.120 -0.081 0.000 0.276 150 V C -1.763 174.325 176.094 -0.011 0.000 1.028 150 V CA -1.728 60.593 62.300 0.036 0.000 0.860 150 V CB 1.701 33.563 31.823 0.066 0.000 0.990 150 V HN 0.129 nan 8.190 nan 0.000 0.453 151 P HA 0.411 nan 4.420 nan 0.000 0.286 151 P C -1.027 176.238 177.300 -0.058 0.000 1.261 151 P CA -0.405 62.675 63.100 -0.032 0.000 0.821 151 P CB 2.088 33.775 31.700 -0.022 0.000 1.013 152 V N 3.274 123.158 119.914 -0.051 0.000 2.266 152 V HA 0.095 4.167 4.120 -0.081 0.000 0.271 152 V C 0.990 177.054 176.094 -0.050 0.000 1.032 152 V CA -0.313 61.962 62.300 -0.043 0.000 0.806 152 V CB 0.785 32.597 31.823 -0.019 0.000 1.052 152 V HN 0.521 nan 8.190 nan 0.000 0.449 153 D N 2.602 122.939 120.400 -0.104 0.000 2.097 153 D HA -0.083 4.508 4.640 -0.081 0.000 0.195 153 D C 0.128 176.147 176.300 -0.468 0.000 0.989 153 D CA 1.985 55.779 54.000 -0.342 0.000 0.827 153 D CB 0.239 40.752 40.800 -0.479 0.000 0.966 153 D HN 0.524 nan 8.370 nan 0.000 0.456 154 Y N -1.022 119.317 120.300 0.065 0.000 2.633 154 Y HA 0.446 4.947 4.550 -0.080 0.000 0.339 154 Y C -0.276 175.683 175.900 0.098 0.000 1.045 154 Y CA -1.549 56.559 58.100 0.013 0.000 1.098 154 Y CB 1.523 39.955 38.460 -0.048 0.000 1.296 154 Y HN -0.173 nan 8.280 nan 0.000 0.494 155 F N -0.551 119.492 119.950 0.155 0.000 2.631 155 F HA 0.879 5.357 4.527 -0.081 0.000 0.308 155 F C -1.988 173.807 175.800 -0.010 0.000 1.097 155 F CA -1.873 56.160 58.000 0.055 0.000 0.952 155 F CB 1.318 40.337 39.000 0.030 0.000 1.307 155 F HN 0.270 nan 8.300 nan 0.000 0.450 156 I N 3.108 123.788 120.570 0.183 0.000 2.534 156 I HA 0.448 4.570 4.170 -0.081 0.000 0.286 156 I C -0.924 175.214 176.117 0.036 0.000 1.094 156 I CA -0.640 60.629 61.300 -0.052 0.000 1.055 156 I CB 2.180 40.137 38.000 -0.073 0.000 1.225 156 I HN 0.844 nan 8.210 nan 0.000 0.435 157 S N 7.766 123.462 115.700 -0.005 0.000 2.568 157 S HA 0.918 5.340 4.470 -0.081 0.000 0.302 157 S C -0.653 173.936 174.600 -0.018 0.000 1.082 157 S CA -0.603 57.607 58.200 0.017 0.000 1.009 157 S CB 2.674 65.944 63.200 0.116 0.000 1.069 157 S HN 0.568 nan 8.310 nan 0.000 0.500 158 I N -0.671 119.923 120.570 0.041 0.000 2.842 158 I HA 0.553 4.674 4.170 -0.081 0.000 0.297 158 I C -1.302 174.867 176.117 0.085 0.000 1.380 158 I CA -1.034 60.352 61.300 0.144 0.000 1.018 158 I CB 1.015 39.186 38.000 0.286 0.000 1.311 158 I HN 0.839 nan 8.210 nan 0.000 0.439 162 G N 1.509 110.397 108.800 0.146 0.000 2.499 162 G HA2 -0.273 3.639 3.960 -0.081 0.000 0.221 162 G HA3 -0.273 3.639 3.960 -0.081 0.000 0.221 162 G C 1.279 176.286 174.900 0.178 0.000 1.109 162 G CA 1.225 46.417 45.100 0.154 0.000 0.749 162 G HN 0.166 nan 8.290 nan 0.000 0.568 163 F N 1.583 121.575 119.950 0.069 0.000 2.039 163 F HA 0.044 4.519 4.527 -0.086 0.000 0.294 163 F C 2.687 178.505 175.800 0.032 0.000 1.130 163 F CA 1.803 59.839 58.000 0.061 0.000 1.189 163 F CB -0.390 38.641 39.000 0.051 0.000 0.983 163 F HN 0.029 nan 8.300 nan 0.000 0.471 164 K N 0.003 120.410 120.400 0.011 0.000 2.113 164 K HA -0.228 4.044 4.320 -0.081 0.000 0.208 164 K C 1.732 178.250 176.600 -0.136 0.000 1.047 164 K CA 1.825 58.049 56.287 -0.104 0.000 0.928 164 K CB -0.539 31.982 32.500 0.034 0.000 0.716 164 K HN 0.322 nan 8.250 nan 0.000 0.446 165 D N 0.994 121.349 120.400 -0.075 0.000 2.123 165 D HA -0.157 4.435 4.640 -0.081 0.000 0.196 165 D C 1.838 178.039 176.300 -0.165 0.000 0.992 165 D CA 0.775 54.718 54.000 -0.094 0.000 0.833 165 D CB -0.245 40.521 40.800 -0.056 0.000 0.954 165 D HN 0.025 nan 8.370 nan 0.000 0.455 166 L N 0.556 121.663 121.223 -0.194 0.000 1.994 166 L HA -0.144 4.148 4.340 -0.081 0.000 0.208 166 L C 2.222 178.932 176.870 -0.266 0.000 1.071 166 L CA 1.335 56.026 54.840 -0.250 0.000 0.745 166 L CB -0.618 41.326 42.059 -0.192 0.000 0.892 166 L HN -0.114 nan 8.230 nan 0.000 0.431 167 V N 0.263 119.975 119.914 -0.338 0.000 2.214 167 V HA -0.375 3.697 4.120 -0.081 0.000 0.247 167 V C 2.366 178.340 176.094 -0.201 0.000 1.051 167 V CA 2.277 64.395 62.300 -0.304 0.000 1.003 167 V CB -0.979 30.610 31.823 -0.390 0.000 0.635 167 V HN 0.479 nan 8.190 nan 0.000 0.447 168 D N 0.341 120.637 120.400 -0.174 0.000 2.133 168 D HA -0.183 4.409 4.640 -0.081 0.000 0.195 168 D C 2.145 178.366 176.300 -0.131 0.000 0.997 168 D CA 1.753 55.678 54.000 -0.125 0.000 0.840 168 D CB -0.407 40.334 40.800 -0.098 0.000 0.947 168 D HN 0.476 nan 8.370 nan 0.000 0.452 169 A N 0.385 123.108 122.820 -0.162 0.000 2.139 169 A HA -0.116 4.156 4.320 -0.081 0.000 0.221 169 A C 1.817 179.290 177.584 -0.186 0.000 1.159 169 A CA 0.941 52.869 52.037 -0.182 0.000 0.662 169 A CB -0.036 18.821 19.000 -0.239 0.000 0.796 169 A HN 0.180 nan 8.150 nan 0.000 0.463 170 V N -1.119 118.693 119.914 -0.169 0.000 2.940 170 V HA 0.440 4.512 4.120 -0.081 0.000 0.366 170 V C 1.319 177.353 176.094 -0.098 0.000 1.353 170 V CA 0.236 62.452 62.300 -0.141 0.000 1.232 170 V CB -0.666 31.072 31.823 -0.142 0.000 1.278 170 V HN 0.956 nan 8.190 nan 0.000 0.546 171 G N 0.604 109.349 108.800 -0.091 0.000 2.225 171 G HA2 0.064 3.976 3.960 -0.081 0.000 0.267 171 G HA3 0.064 3.976 3.960 -0.081 0.000 0.267 171 G C 0.827 175.688 174.900 -0.065 0.000 1.024 171 G CA 0.449 45.507 45.100 -0.069 0.000 0.784 171 G HN 1.845 nan 8.290 nan 0.000 0.507 172 G N -1.553 107.198 108.800 -0.081 0.000 2.660 172 G HA2 0.247 4.158 3.960 -0.081 0.000 0.247 172 G HA3 0.247 4.158 3.960 -0.081 0.000 0.247 172 G C -0.664 174.192 174.900 -0.074 0.000 1.328 172 G CA -0.264 44.790 45.100 -0.076 0.000 0.884 172 G HN 1.231 nan 8.290 nan 0.000 0.531 173 I N -0.150 120.379 120.570 -0.068 0.000 2.894 173 I HA 0.604 4.726 4.170 -0.081 0.000 0.302 173 I C 0.002 176.086 176.117 -0.055 0.000 1.188 173 I CA -0.475 60.789 61.300 -0.059 0.000 1.014 173 I CB 2.075 40.034 38.000 -0.068 0.000 1.242 173 I HN 0.675 nan 8.210 nan 0.000 0.430 174 T N 4.572 119.103 114.554 -0.039 0.000 2.812 174 T HA 0.694 4.995 4.350 -0.081 0.000 0.282 174 T C -0.410 174.275 174.700 -0.026 0.000 0.990 174 T CA -0.524 61.556 62.100 -0.034 0.000 0.960 174 T CB 1.734 70.597 68.868 -0.008 0.000 0.948 174 T HN 0.489 nan 8.240 nan 0.000 0.438 175 V N 1.268 121.148 119.914 -0.056 0.000 3.007 175 V HA 0.687 4.758 4.120 -0.081 0.000 0.311 175 V C -1.561 174.538 176.094 0.008 0.000 1.120 175 V CA -1.334 60.950 62.300 -0.026 0.000 0.980 175 V CB 1.861 33.628 31.823 -0.094 0.000 1.033 175 V HN 0.757 nan 8.190 nan 0.000 0.429 176 Y N 3.288 123.577 120.300 -0.019 0.000 2.425 176 Y HA 0.577 5.081 4.550 -0.076 0.000 0.347 176 Y C 0.142 176.061 175.900 0.031 0.000 0.976 176 Y CA -0.545 57.555 58.100 0.000 0.000 1.190 176 Y CB 0.755 39.223 38.460 0.013 0.000 1.136 176 Y HN 0.952 nan 8.280 nan 0.000 0.517 177 N N 4.418 122.751 118.700 -0.611 0.000 2.414 177 N HA 0.071 4.763 4.740 -0.081 0.000 0.256 177 N C 0.112 175.189 175.510 -0.721 0.000 1.029 177 N CA -0.097 52.707 53.050 -0.410 0.000 0.948 177 N CB 0.687 39.080 38.487 -0.157 0.000 1.102 177 N HN 0.674 nan 8.380 nan 0.000 0.496 178 D N 3.111 123.214 120.400 -0.495 0.000 2.328 178 D HA 0.138 4.729 4.640 -0.081 0.000 0.226 178 D C -0.462 175.781 176.300 -0.095 0.000 1.066 178 D CA 0.323 54.159 54.000 -0.272 0.000 0.861 178 D CB -0.115 40.697 40.800 0.020 0.000 0.912 178 D HN 0.591 nan 8.370 nan 0.000 0.521 179 I N 0.043 120.557 120.570 -0.093 0.000 2.680 179 I HA 0.077 4.199 4.170 -0.081 0.000 0.291 179 I C -1.283 174.837 176.117 0.005 0.000 1.244 179 I CA -0.887 60.398 61.300 -0.024 0.000 1.042 179 I CB 1.823 39.816 38.000 -0.013 0.000 1.277 179 I HN -0.349 nan 8.210 nan 0.000 0.423 180 D N 7.957 128.372 120.400 0.024 0.000 2.426 180 D HA 0.077 4.668 4.640 -0.081 0.000 0.261 180 D C -0.246 176.098 176.300 0.074 0.000 1.245 180 D CA 0.737 54.768 54.000 0.051 0.000 0.917 180 D CB 0.534 41.359 40.800 0.041 0.000 1.123 180 D HN 0.488 nan 8.370 nan 0.000 0.508 181 L N 3.602 124.906 121.223 0.134 0.000 3.255 181 L HA 0.099 4.391 4.340 -0.081 0.000 0.293 181 L C 1.866 178.860 176.870 0.206 0.000 1.302 181 L CA -0.282 54.666 54.840 0.179 0.000 0.977 181 L CB 0.296 42.496 42.059 0.236 0.000 1.390 181 L HN 0.360 nan 8.230 nan 0.000 0.588 182 T N -4.155 110.467 114.554 0.114 0.000 2.929 182 T HA -0.206 4.095 4.350 -0.081 0.000 0.271 182 T C 1.455 176.157 174.700 0.003 0.000 1.085 182 T CA 1.127 63.252 62.100 0.042 0.000 1.125 182 T CB 0.052 68.934 68.868 0.023 0.000 0.874 182 T HN 0.430 nan 8.240 nan 0.000 0.494 183 E N 0.755 120.974 120.200 0.031 0.000 2.171 183 E HA -0.152 4.150 4.350 -0.081 0.000 0.197 183 E C 1.769 178.367 176.600 -0.002 0.000 0.997 183 E CA 1.229 57.637 56.400 0.013 0.000 0.810 183 E CB -0.075 29.642 29.700 0.028 0.000 0.738 183 E HN 0.522 nan 8.360 nan 0.000 0.467 184 V N 0.045 119.969 119.914 0.017 0.000 2.391 184 V HA 0.013 4.085 4.120 -0.081 0.000 0.237 184 V C 1.089 177.060 176.094 -0.204 0.000 1.046 184 V CA 1.243 63.534 62.300 -0.014 0.000 1.053 184 V CB -0.246 31.671 31.823 0.156 0.000 0.704 184 V HN 0.215 nan 8.190 nan 0.000 0.475 185 N N -1.329 117.091 118.700 -0.465 0.000 2.260 185 N HA 0.196 4.888 4.740 -0.081 0.000 0.293 185 N C 0.611 175.844 175.510 -0.462 0.000 1.058 185 N CA 0.030 52.669 53.050 -0.685 0.000 0.824 185 N CB 2.119 39.752 38.487 -1.423 0.000 1.551 185 N HN -0.032 nan 8.380 nan 0.000 0.475 186 S N 1.814 117.357 115.700 -0.261 0.000 2.387 186 S HA -0.185 4.236 4.470 -0.081 0.000 0.230 186 S C 1.309 175.858 174.600 -0.085 0.000 1.035 186 S CA 1.285 59.408 58.200 -0.128 0.000 1.014 186 S CB -0.149 62.996 63.200 -0.092 0.000 0.836 186 S HN 0.613 nan 8.310 nan 0.000 0.466 187 K N 0.535 120.860 120.400 -0.125 0.000 2.147 187 K HA -0.030 4.242 4.320 -0.081 0.000 0.205 187 K C 0.373 177.100 176.600 0.211 0.000 1.049 187 K CA 0.699 56.998 56.287 0.020 0.000 0.936 187 K CB -0.300 32.221 32.500 0.035 0.000 0.722 187 K HN 0.315 nan 8.250 nan 0.000 0.446 188 F N 2.178 122.128 119.950 0.000 0.000 2.706 188 F HA -0.008 4.521 4.527 0.003 0.000 0.315 188 F C 1.016 176.823 175.800 0.013 0.000 1.286 188 F CA -1.031 56.984 58.000 0.025 0.000 1.424 188 F CB -2.075 36.992 39.000 0.112 0.000 1.262 188 F HN -0.221 nan 8.300 nan 0.000 0.547 189 V N -0.727 119.282 119.914 0.158 0.000 3.385 189 V HA 0.335 4.406 4.120 -0.081 0.000 0.301 189 V C 0.617 176.731 176.094 0.034 0.000 1.082 189 V CA -1.373 60.975 62.300 0.080 0.000 1.085 189 V CB 0.654 32.506 31.823 0.049 0.000 1.152 189 V HN 0.225 nan 8.190 nan 0.000 0.465 190 K N 1.302 121.708 120.400 0.010 0.000 2.168 190 K HA 0.698 4.970 4.320 -0.081 0.000 0.258 190 K C 0.350 176.933 176.600 -0.029 0.000 1.010 190 K CA 0.585 56.845 56.287 -0.044 0.000 0.929 190 K CB 0.140 32.635 32.500 -0.008 0.000 0.998 190 K HN 2.060 nan 8.250 nan 0.000 0.479 191 G N 0.925 109.672 108.800 -0.088 0.000 2.500 191 G HA2 -0.208 3.704 3.960 -0.081 0.000 0.209 191 G HA3 -0.208 3.704 3.960 -0.081 0.000 0.209 191 G C -1.223 173.728 174.900 0.085 0.000 1.283 191 G CA -0.779 44.405 45.100 0.141 0.000 0.960 191 G HN 0.660 nan 8.290 nan 0.000 0.528 192 N N 1.141 119.961 118.700 0.201 0.000 2.458 192 N HA 0.531 5.222 4.740 -0.081 0.000 0.270 192 N C 0.498 176.025 175.510 0.027 0.000 1.102 192 N CA 0.345 53.478 53.050 0.138 0.000 0.967 192 N CB 0.657 39.225 38.487 0.135 0.000 1.078 192 N HN 0.777 nan 8.380 nan 0.000 0.471 193 I N -1.304 119.242 120.570 -0.040 0.000 2.797 193 I HA 0.566 4.687 4.170 -0.081 0.000 0.307 193 I C -0.377 175.694 176.117 -0.077 0.000 1.033 193 I CA -0.737 60.524 61.300 -0.064 0.000 1.071 193 I CB 2.133 40.065 38.000 -0.113 0.000 1.255 193 I HN 0.080 nan 8.210 nan 0.000 0.445 194 T N 5.838 120.362 114.554 -0.050 0.000 2.770 194 T HA 0.695 4.996 4.350 -0.081 0.000 0.283 194 T C -0.334 174.339 174.700 -0.044 0.000 0.988 194 T CA -0.457 61.615 62.100 -0.048 0.000 0.957 194 T CB 1.207 70.059 68.868 -0.026 0.000 0.930 194 T HN 0.420 nan 8.240 nan 0.000 0.443 195 L N 3.279 124.464 121.223 -0.062 0.000 2.370 195 L HA 0.620 4.912 4.340 -0.081 0.000 0.266 195 L C 0.145 176.994 176.870 -0.035 0.000 1.002 195 L CA -1.319 53.501 54.840 -0.034 0.000 0.818 195 L CB 1.669 43.688 42.059 -0.067 0.000 1.325 195 L HN 0.616 nan 8.230 nan 0.000 0.418 196 N N 0.171 118.863 118.700 -0.012 0.000 2.478 196 N HA 0.351 5.042 4.740 -0.081 0.000 0.275 196 N C 0.988 176.476 175.510 -0.036 0.000 1.221 196 N CA -0.215 52.815 53.050 -0.034 0.000 0.979 196 N CB 0.684 39.159 38.487 -0.020 0.000 1.202 196 N HN 0.594 nan 8.380 nan 0.000 0.564 197 G N -0.812 107.943 108.800 -0.075 0.000 2.491 197 G HA2 -0.311 3.601 3.960 -0.081 0.000 0.218 197 G HA3 -0.311 3.601 3.960 -0.081 0.000 0.218 197 G C 1.130 176.048 174.900 0.030 0.000 1.180 197 G CA 1.604 46.644 45.100 -0.099 0.000 0.774 197 G HN 0.633 nan 8.290 nan 0.000 0.562 198 T N 1.087 115.668 114.554 0.046 0.000 2.684 198 T HA -0.107 4.194 4.350 -0.081 0.000 0.267 198 T C 1.942 176.728 174.700 0.143 0.000 1.036 198 T CA 1.761 63.915 62.100 0.089 0.000 1.148 198 T CB -0.386 68.515 68.868 0.056 0.000 0.863 198 T HN 0.304 nan 8.240 nan 0.000 0.436 199 D N 0.794 121.277 120.400 0.138 0.000 2.348 199 D HA 0.181 4.773 4.640 -0.081 0.000 0.216 199 D C 1.968 178.434 176.300 0.276 0.000 0.970 199 D CA 0.595 54.738 54.000 0.239 0.000 0.889 199 D CB -0.157 40.766 40.800 0.206 0.000 0.912 199 D HN 0.416 nan 8.370 nan 0.000 0.524 200 A N 0.180 123.125 122.820 0.208 0.000 1.887 200 A HA 0.026 4.298 4.320 -0.081 0.000 0.212 200 A C 1.915 179.761 177.584 0.436 0.000 1.198 200 A CA 0.316 52.514 52.037 0.267 0.000 0.628 200 A CB -0.616 18.483 19.000 0.166 0.000 0.847 200 A HN 0.217 nan 8.150 nan 0.000 0.449 201 L N 0.289 121.799 121.223 0.479 0.000 1.990 201 L HA -0.262 4.030 4.340 -0.081 0.000 0.213 201 L C 2.564 179.551 176.870 0.194 0.000 1.072 201 L CA 2.879 57.923 54.840 0.340 0.000 0.755 201 L CB -0.827 41.409 42.059 0.295 0.000 0.889 201 L HN 0.630 nan 8.230 nan 0.000 0.432 202 Q N -1.844 118.098 119.800 0.237 0.000 2.030 202 Q HA -0.316 3.975 4.340 -0.081 0.000 0.204 202 Q C 2.372 178.528 176.000 0.259 0.000 0.986 202 Q CA 2.244 58.194 55.803 0.245 0.000 0.843 202 Q CB -0.629 28.292 28.738 0.304 0.000 0.904 202 Q HN 0.629 nan 8.270 nan 0.000 0.420 203 Y N 1.164 121.527 120.300 0.104 0.000 2.102 203 Y HA -0.265 4.231 4.550 -0.090 0.000 0.280 203 Y C 2.034 177.823 175.900 -0.186 0.000 1.178 203 Y CA 2.109 60.014 58.100 -0.324 0.000 1.146 203 Y CB -0.394 37.712 38.460 -0.590 0.000 0.968 203 Y HN 0.178 nan 8.280 nan 0.000 0.504 204 V N -1.623 118.257 119.914 -0.056 0.000 3.380 204 V HA 0.041 4.112 4.120 -0.081 0.000 0.268 204 V C 1.801 177.801 176.094 -0.156 0.000 1.168 204 V CA 1.332 63.528 62.300 -0.173 0.000 1.156 204 V CB -0.495 31.269 31.823 -0.099 0.000 0.785 204 V HN 0.333 nan 8.190 nan 0.000 0.487 205 R N -0.035 120.416 120.500 -0.081 0.000 2.290 205 R HA 0.436 4.728 4.340 -0.081 0.000 0.197 205 R C 0.591 176.864 176.300 -0.044 0.000 0.913 205 R CA -0.156 55.910 56.100 -0.056 0.000 1.040 205 R CB 0.140 30.437 30.300 -0.004 0.000 0.992 205 R HN 0.444 nan 8.270 nan 0.000 0.500 206 I N 1.390 121.924 120.570 -0.059 0.000 2.845 206 I HA -0.182 3.940 4.170 -0.081 0.000 0.296 206 I C 1.354 177.429 176.117 -0.071 0.000 1.216 206 I CA 1.006 62.289 61.300 -0.028 0.000 1.438 206 I CB 0.501 38.460 38.000 -0.069 0.000 1.342 206 I HN 0.194 nan 8.210 nan 0.000 0.577 207 R N 2.733 123.223 120.500 -0.018 0.000 3.609 207 R HA 0.093 4.385 4.340 -0.081 0.000 0.149 207 R C 1.997 178.214 176.300 -0.138 0.000 0.948 207 R CA -0.133 55.886 56.100 -0.134 0.000 1.014 207 R CB -0.194 29.947 30.300 -0.265 0.000 1.404 207 R HN 0.616 nan 8.270 nan 0.000 0.493 208 H N 1.464 120.517 119.070 -0.029 0.000 2.293 208 H HA -0.054 4.454 4.556 -0.080 0.000 0.300 208 H C 1.523 176.842 175.328 -0.015 0.000 1.082 208 H CA 1.634 57.670 56.048 -0.020 0.000 1.308 208 H CB -0.261 29.493 29.762 -0.014 0.000 1.375 208 H HN 0.189 nan 8.280 nan 0.000 0.495 209 E N 0.327 120.612 120.200 0.142 0.000 2.396 209 E HA -0.098 4.204 4.350 -0.081 0.000 0.200 209 E C 0.128 176.749 176.600 0.035 0.000 1.023 209 E CA 0.926 57.372 56.400 0.076 0.000 0.857 209 E CB -0.028 29.719 29.700 0.079 0.000 0.775 209 E HN 0.349 nan 8.360 nan 0.000 0.525 210 D N 0.379 120.780 120.400 0.001 0.000 2.428 210 D HA 0.042 4.634 4.640 -0.081 0.000 0.221 210 D C -1.607 174.682 176.300 -0.018 0.000 1.123 210 D CA -2.489 51.490 54.000 -0.035 0.000 0.869 210 D CB 1.024 41.765 40.800 -0.099 0.000 1.032 210 D HN -0.090 nan 8.370 nan 0.000 0.506 211 P HA -0.099 nan 4.420 nan 0.000 0.231 211 P C 0.595 177.910 177.300 0.026 0.000 1.158 211 P CA 0.445 63.555 63.100 0.016 0.000 0.763 211 P CB 0.290 32.004 31.700 0.023 0.000 0.805 212 R N -0.260 120.254 120.500 0.023 0.000 2.320 212 R HA 0.259 4.551 4.340 -0.081 0.000 0.211 212 R C 1.548 177.889 176.300 0.069 0.000 0.931 212 R CA 0.345 56.491 56.100 0.076 0.000 1.071 212 R CB -0.460 29.891 30.300 0.087 0.000 1.025 212 R HN 0.154 nan 8.270 nan 0.000 0.495 213 G N 1.783 110.589 108.800 0.011 0.000 2.594 213 G HA2 -0.378 3.533 3.960 -0.081 0.000 0.297 213 G HA3 -0.378 3.533 3.960 -0.081 0.000 0.297 213 G C 0.374 175.259 174.900 -0.026 0.000 1.273 213 G CA 0.463 45.558 45.100 -0.009 0.000 0.974 213 G HN 0.297 nan 8.290 nan 0.000 0.552 214 D N -0.408 119.987 120.400 -0.008 0.000 2.178 214 D HA -0.063 4.529 4.640 -0.081 0.000 0.201 214 D C 2.150 178.458 176.300 0.015 0.000 0.980 214 D CA 1.638 55.625 54.000 -0.021 0.000 0.842 214 D CB -0.131 40.661 40.800 -0.013 0.000 0.948 214 D HN 0.308 nan 8.370 nan 0.000 0.472 215 F N 2.018 121.938 119.950 -0.049 0.000 2.202 215 F HA -0.112 4.368 4.527 -0.078 0.000 0.301 215 F C 2.052 177.823 175.800 -0.049 0.000 1.082 215 F CA 1.681 59.658 58.000 -0.039 0.000 1.313 215 F CB -0.606 38.379 39.000 -0.024 0.000 1.024 215 F HN -0.119 nan 8.300 nan 0.000 0.495 216 G N 0.273 108.893 108.800 -0.300 0.000 2.434 216 G HA2 -0.289 3.623 3.960 -0.081 0.000 0.214 216 G HA3 -0.289 3.623 3.960 -0.081 0.000 0.214 216 G C 1.871 176.559 174.900 -0.353 0.000 1.202 216 G CA 0.672 45.527 45.100 -0.407 0.000 0.788 216 G HN 0.378 nan 8.290 nan 0.000 0.539 217 R N -0.343 120.011 120.500 -0.243 0.000 2.139 217 R HA -0.104 4.187 4.340 -0.081 0.000 0.243 217 R C 2.656 178.834 176.300 -0.202 0.000 1.145 217 R CA 1.393 57.360 56.100 -0.222 0.000 0.976 217 R CB -0.098 30.102 30.300 -0.168 0.000 0.866 217 R HN 0.290 nan 8.270 nan 0.000 0.449 218 Q N 0.177 119.863 119.800 -0.189 0.000 2.123 218 Q HA -0.157 4.135 4.340 -0.081 0.000 0.199 218 Q C 1.645 177.539 176.000 -0.176 0.000 0.966 218 Q CA 1.339 57.060 55.803 -0.136 0.000 0.845 218 Q CB -0.260 28.446 28.738 -0.053 0.000 0.907 218 Q HN 0.471 nan 8.270 nan 0.000 0.439 219 D N 0.519 120.717 120.400 -0.335 0.000 2.183 219 D HA -0.136 4.456 4.640 -0.081 0.000 0.203 219 D C 1.547 177.726 176.300 -0.202 0.000 0.969 219 D CA 0.739 54.538 54.000 -0.335 0.000 0.842 219 D CB 0.194 40.609 40.800 -0.643 0.000 0.957 219 D HN 0.126 nan 8.370 nan 0.000 0.484 220 R N -0.279 120.077 120.500 -0.239 0.000 2.200 220 R HA -0.022 4.270 4.340 -0.081 0.000 0.208 220 R C 2.420 178.668 176.300 -0.086 0.000 1.033 220 R CA 0.893 56.872 56.100 -0.202 0.000 1.000 220 R CB 0.034 30.050 30.300 -0.475 0.000 0.906 220 R HN 0.415 nan 8.270 nan 0.000 0.462 221 Q N 0.360 120.101 119.800 -0.099 0.000 2.432 221 Q HA -0.063 4.228 4.340 -0.081 0.000 0.205 221 Q C 1.909 177.911 176.000 0.004 0.000 0.945 221 Q CA 0.668 56.441 55.803 -0.050 0.000 0.924 221 Q CB 0.038 28.725 28.738 -0.086 0.000 1.016 221 Q HN 0.164 nan 8.270 nan 0.000 0.503 222 R N 0.948 121.446 120.500 -0.003 0.000 2.052 222 R HA -0.096 4.195 4.340 -0.081 0.000 0.224 222 R C 0.970 177.304 176.300 0.056 0.000 1.149 222 R CA 1.519 57.636 56.100 0.027 0.000 0.962 222 R CB -0.243 30.065 30.300 0.013 0.000 0.856 222 R HN 0.118 nan 8.270 nan 0.000 0.433 223 D N 0.577 121.011 120.400 0.057 0.000 2.172 223 D HA -0.155 4.437 4.640 -0.081 0.000 0.196 223 D C 1.885 178.247 176.300 0.102 0.000 0.999 223 D CA 1.392 55.445 54.000 0.089 0.000 0.856 223 D CB -0.016 40.856 40.800 0.120 0.000 0.934 223 D HN 0.144 nan 8.370 nan 0.000 0.453 224 V N 0.740 120.732 119.914 0.130 0.000 2.591 224 V HA -0.139 3.933 4.120 -0.081 0.000 0.249 224 V C 2.260 178.449 176.094 0.157 0.000 1.053 224 V CA 0.680 63.080 62.300 0.168 0.000 1.068 224 V CB -0.086 31.902 31.823 0.274 0.000 0.689 224 V HN 0.179 nan 8.190 nan 0.000 0.462 225 I N 0.018 120.669 120.570 0.134 0.000 2.202 225 I HA -0.146 3.976 4.170 -0.081 0.000 0.242 225 I C 2.420 178.597 176.117 0.099 0.000 1.091 225 I CA 1.523 62.899 61.300 0.126 0.000 1.368 225 I CB -0.998 37.062 38.000 0.099 0.000 1.058 225 I HN 0.218 nan 8.210 nan 0.000 0.410 226 I N 1.379 122.000 120.570 0.084 0.000 2.226 226 I HA -0.157 3.965 4.170 -0.081 0.000 0.245 226 I C 2.753 178.908 176.117 0.064 0.000 1.100 226 I CA 1.507 62.850 61.300 0.071 0.000 1.374 226 I CB -2.148 35.892 38.000 0.066 0.000 1.057 226 I HN 0.173 nan 8.210 nan 0.000 0.413 227 G N 1.373 110.211 108.800 0.063 0.000 2.433 227 G HA2 -0.180 3.732 3.960 -0.081 0.000 0.216 227 G HA3 -0.180 3.732 3.960 -0.081 0.000 0.216 227 G C 1.824 176.742 174.900 0.030 0.000 1.186 227 G CA 0.593 45.717 45.100 0.040 0.000 0.779 227 G HN 0.341 nan 8.290 nan 0.000 0.543 228 I N 1.465 122.058 120.570 0.038 0.000 2.179 228 I HA -0.203 3.918 4.170 -0.081 0.000 0.242 228 I C 3.327 179.473 176.117 0.048 0.000 1.088 228 I CA 1.096 62.409 61.300 0.022 0.000 1.357 228 I CB -0.364 37.656 38.000 0.033 0.000 1.051 228 I HN 0.253 nan 8.210 nan 0.000 0.409 229 A N 0.846 123.710 122.820 0.074 0.000 1.978 229 A HA -0.222 4.049 4.320 -0.081 0.000 0.220 229 A C 2.029 179.654 177.584 0.069 0.000 1.170 229 A CA 1.746 53.834 52.037 0.085 0.000 0.636 229 A CB -0.721 18.332 19.000 0.087 0.000 0.810 229 A HN 0.440 nan 8.150 nan 0.000 0.448 230 N N -0.146 118.586 118.700 0.053 0.000 2.272 230 N HA -0.125 4.567 4.740 -0.081 0.000 0.185 230 N C 1.453 176.986 175.510 0.038 0.000 1.014 230 N CA 1.122 54.198 53.050 0.043 0.000 0.870 230 N CB -0.087 38.421 38.487 0.034 0.000 0.975 230 N HN 0.413 nan 8.380 nan 0.000 0.433 231 K N 0.405 120.825 120.400 0.033 0.000 2.098 231 K HA 0.114 4.386 4.320 -0.081 0.000 0.203 231 K C 2.005 178.636 176.600 0.051 0.000 1.051 231 K CA 0.263 56.564 56.287 0.024 0.000 0.957 231 K CB -0.593 31.904 32.500 -0.004 0.000 0.738 231 K HN -0.021 nan 8.250 nan 0.000 0.447 232 V N 2.913 122.877 119.914 0.084 0.000 2.660 232 V HA -0.173 3.898 4.120 -0.081 0.000 0.257 232 V C 1.694 177.852 176.094 0.108 0.000 1.088 232 V CA 1.347 63.736 62.300 0.149 0.000 1.106 232 V CB -0.937 30.997 31.823 0.184 0.000 0.686 232 V HN 0.321 nan 8.190 nan 0.000 0.481 233 I N -0.729 119.886 120.570 0.075 0.000 3.004 233 I HA 0.597 4.719 4.170 -0.081 0.000 0.328 233 I C 0.075 176.218 176.117 0.045 0.000 1.296 233 I CA -0.117 61.218 61.300 0.059 0.000 1.005 233 I CB 0.008 38.043 38.000 0.059 0.000 1.928 233 I HN 0.227 nan 8.210 nan 0.000 0.545 241 F N 1.819 121.741 119.950 -0.048 0.000 2.367 241 F HA 0.122 4.601 4.527 -0.079 0.000 0.298 241 F C 2.257 178.017 175.800 -0.066 0.000 1.094 241 F CA 1.105 59.068 58.000 -0.061 0.000 1.409 241 F CB 0.249 39.216 39.000 -0.054 0.000 1.064 241 F HN 0.682 nan 8.300 nan 0.000 0.528 242 E N -0.506 119.799 120.200 0.175 0.000 2.110 242 E HA -0.180 4.121 4.350 -0.081 0.000 0.193 242 E C 2.411 179.016 176.600 0.008 0.000 0.988 242 E CA 1.380 57.843 56.400 0.104 0.000 0.804 242 E CB -0.336 29.400 29.700 0.060 0.000 0.745 242 E HN 0.264 nan 8.360 nan 0.000 0.458 243 S N -0.776 114.901 115.700 -0.040 0.000 2.338 243 S HA -0.081 4.341 4.470 -0.081 0.000 0.218 243 S C 1.011 175.503 174.600 -0.180 0.000 1.032 243 S CA 0.464 58.610 58.200 -0.091 0.000 0.999 243 S CB -0.336 62.815 63.200 -0.082 0.000 0.905 243 S HN 0.192 nan 8.310 nan 0.000 0.439 247 A N 1.566 124.311 122.820 -0.126 0.000 1.884 247 A HA -0.182 4.090 4.320 -0.081 0.000 0.219 247 A C 2.126 179.647 177.584 -0.106 0.000 1.197 247 A CA 2.498 54.465 52.037 -0.117 0.000 0.637 247 A CB -0.772 18.136 19.000 -0.153 0.000 0.827 247 A HN 0.074 nan 8.150 nan 0.000 0.450 248 V N -1.247 118.574 119.914 -0.155 0.000 2.302 248 V HA 0.233 4.304 4.120 -0.081 0.000 0.243 248 V C 2.324 178.402 176.094 -0.026 0.000 1.036 248 V CA 1.352 63.585 62.300 -0.112 0.000 1.020 248 V CB -1.986 29.697 31.823 -0.233 0.000 0.657 248 V HN 1.164 nan 8.190 nan 0.000 0.453 249 G N 0.803 109.583 108.800 -0.035 0.000 2.620 249 G HA2 -0.429 3.483 3.960 -0.081 0.000 0.315 249 G HA3 -0.429 3.483 3.960 -0.081 0.000 0.315 249 G C 0.652 175.634 174.900 0.136 0.000 1.179 249 G CA 0.766 45.894 45.100 0.047 0.000 0.971 249 G HN 0.406 nan 8.290 nan 0.000 0.544 250 D N 1.336 121.805 120.400 0.114 0.000 2.183 250 D HA -0.004 4.588 4.640 -0.081 0.000 0.203 250 D C 2.135 178.535 176.300 0.167 0.000 0.969 250 D CA 1.173 55.253 54.000 0.133 0.000 0.842 250 D CB -0.466 40.390 40.800 0.094 0.000 0.957 250 D HN 0.381 nan 8.370 nan 0.000 0.484 251 N N -0.436 118.360 118.700 0.161 0.000 2.626 251 N HA 0.014 4.705 4.740 -0.081 0.000 0.193 251 N C -0.483 175.195 175.510 0.279 0.000 1.213 251 N CA 0.167 53.324 53.050 0.179 0.000 0.914 251 N CB -0.048 38.522 38.487 0.138 0.000 0.994 251 N HN 0.133 nan 8.380 nan 0.000 0.447 252 F N -0.148 119.859 119.950 0.096 0.000 2.596 252 F HA 0.421 4.899 4.527 -0.081 0.000 0.311 252 F C -1.455 174.421 175.800 0.127 0.000 1.116 252 F CA -0.833 57.233 58.000 0.111 0.000 0.957 252 F CB 1.061 40.112 39.000 0.085 0.000 1.250 252 F HN -0.174 nan 8.300 nan 0.000 0.444 253 Q N 2.689 122.348 119.800 -0.235 0.000 2.496 253 Q HA 0.782 5.073 4.340 -0.081 0.000 0.286 253 Q C -1.275 174.462 176.000 -0.437 0.000 1.103 253 Q CA -1.273 54.461 55.803 -0.115 0.000 0.813 253 Q CB 2.757 31.610 28.738 0.191 0.000 1.444 253 Q HN 0.877 nan 8.270 nan 0.000 0.443 254 T N -0.545 113.800 114.554 -0.348 0.000 2.737 254 T HA 0.201 4.503 4.350 -0.081 0.000 0.312 254 T C -2.096 172.177 174.700 -0.712 0.000 1.857 254 T CA -0.622 60.947 62.100 -0.887 0.000 0.999 254 T CB 0.744 69.273 68.868 -0.565 0.000 1.854 254 T HN 0.924 nan 8.240 nan 0.000 0.513 258 L N 1.271 122.443 121.223 -0.085 0.000 2.349 258 L HA -0.032 4.260 4.340 -0.081 0.000 0.220 258 L C 2.263 179.041 176.870 -0.153 0.000 1.130 258 L CA 2.432 57.200 54.840 -0.121 0.000 0.791 258 L CB -1.663 40.373 42.059 -0.039 0.000 0.918 258 L HN 1.019 nan 8.230 nan 0.000 0.444 259 T N -1.129 113.354 114.554 -0.118 0.000 2.809 259 T HA -0.099 4.202 4.350 -0.081 0.000 0.260 259 T C 1.448 176.054 174.700 -0.157 0.000 1.039 259 T CA 0.989 63.023 62.100 -0.110 0.000 1.141 259 T CB -0.082 68.744 68.868 -0.070 0.000 0.869 259 T HN 0.299 nan 8.240 nan 0.000 0.437 260 D N 1.352 121.638 120.400 -0.190 0.000 2.182 260 D HA -0.052 4.540 4.640 -0.081 0.000 0.201 260 D C 1.994 178.073 176.300 -0.368 0.000 0.986 260 D CA 0.916 54.744 54.000 -0.287 0.000 0.847 260 D CB -0.206 40.371 40.800 -0.371 0.000 0.942 260 D HN 0.416 nan 8.370 nan 0.000 0.467 261 I N 0.553 120.903 120.570 -0.367 0.000 2.500 261 I HA -0.141 3.980 4.170 -0.081 0.000 0.252 261 I C 2.194 178.096 176.117 -0.359 0.000 1.142 261 I CA 0.832 61.869 61.300 -0.438 0.000 1.451 261 I CB -0.272 37.336 38.000 -0.653 0.000 1.093 261 I HN -0.101 nan 8.210 nan 0.000 0.430 262 T N -0.137 114.252 114.554 -0.274 0.000 2.851 262 T HA -0.048 4.254 4.350 -0.081 0.000 0.262 262 T C 1.282 175.920 174.700 -0.104 0.000 1.043 262 T CA 0.692 62.690 62.100 -0.169 0.000 1.140 262 T CB -0.072 68.728 68.868 -0.114 0.000 0.872 262 T HN 0.299 nan 8.240 nan 0.000 0.446 266 T N -2.218 112.371 114.554 0.059 0.000 3.033 266 T HA 0.085 4.386 4.350 -0.081 0.000 0.248 266 T C 1.392 176.130 174.700 0.062 0.000 1.040 266 T CA 1.529 63.658 62.100 0.049 0.000 1.133 266 T CB -0.298 68.583 68.868 0.022 0.000 0.895 266 T HN 0.171 nan 8.240 nan 0.000 0.465 267 N N 0.270 119.036 118.700 0.110 0.000 2.368 267 N HA 0.171 4.863 4.740 -0.081 0.000 0.176 267 N C 0.488 175.985 175.510 -0.022 0.000 1.021 267 N CA 0.630 53.705 53.050 0.041 0.000 0.888 267 N CB -0.075 38.439 38.487 0.044 0.000 0.995 267 N HN 0.417 nan 8.380 nan 0.000 0.437 268 Y N -0.435 119.912 120.300 0.079 0.000 2.507 268 Y HA 0.328 4.829 4.550 -0.081 0.000 0.254 268 Y C 1.931 177.875 175.900 0.072 0.000 1.171 268 Y CA -0.507 57.655 58.100 0.104 0.000 1.238 268 Y CB -0.122 38.459 38.460 0.202 0.000 1.148 268 Y HN -0.040 nan 8.280 nan 0.000 0.525 269 S N 0.488 116.295 115.700 0.177 0.000 2.434 269 S HA -0.249 4.172 4.470 -0.081 0.000 0.243 269 S C 2.026 176.679 174.600 0.089 0.000 1.045 269 S CA 2.043 60.311 58.200 0.113 0.000 1.019 269 S CB -0.358 62.885 63.200 0.073 0.000 0.811 269 S HN 0.583 nan 8.310 nan 0.000 0.485 270 S N -0.235 115.511 115.700 0.077 0.000 2.593 270 S HA 0.176 4.598 4.470 -0.081 0.000 0.217 270 S C 1.380 176.020 174.600 0.065 0.000 0.966 270 S CA 0.330 58.562 58.200 0.054 0.000 0.914 270 S CB 0.225 63.441 63.200 0.027 0.000 0.776 270 S HN 0.340 nan 8.310 nan 0.000 0.523 271 V N 1.099 121.073 119.914 0.100 0.000 2.667 271 V HA 0.001 4.073 4.120 -0.081 0.000 0.252 271 V C 2.009 178.143 176.094 0.065 0.000 1.065 271 V CA 1.091 63.446 62.300 0.093 0.000 1.083 271 V CB -0.749 31.149 31.823 0.124 0.000 0.692 271 V HN 0.427 nan 8.190 nan 0.000 0.468 272 L N -0.349 120.914 121.223 0.066 0.000 2.551 272 L HA -0.018 4.274 4.340 -0.081 0.000 0.228 272 L C 2.171 179.067 176.870 0.044 0.000 1.153 272 L CA 1.431 56.304 54.840 0.054 0.000 0.851 272 L CB -0.782 41.311 42.059 0.057 0.000 0.959 272 L HN 0.256 nan 8.230 nan 0.000 0.451 273 K N -0.328 120.096 120.400 0.040 0.000 2.026 273 K HA -0.047 4.225 4.320 -0.081 0.000 0.208 273 K C 0.317 176.934 176.600 0.029 0.000 1.048 273 K CA 0.927 57.232 56.287 0.030 0.000 0.929 273 K CB 0.016 32.532 32.500 0.026 0.000 0.713 273 K HN 0.266 nan 8.250 nan 0.000 0.439 274 N N 0.669 119.389 118.700 0.033 0.000 2.531 274 N HA 0.133 4.825 4.740 -0.081 0.000 0.268 274 N C -1.812 173.720 175.510 0.038 0.000 1.023 274 N CA -0.139 52.931 53.050 0.032 0.000 0.896 274 N CB 2.370 40.874 38.487 0.028 0.000 1.233 274 N HN -0.170 nan 8.380 nan 0.000 0.512 275 V N 2.346 122.285 119.914 0.042 0.000 2.376 275 V HA 0.288 4.359 4.120 -0.081 0.000 0.287 275 V C -1.035 175.090 176.094 0.051 0.000 1.015 275 V CA -0.572 61.756 62.300 0.047 0.000 0.834 275 V CB 1.666 33.519 31.823 0.050 0.000 1.001 275 V HN 0.454 nan 8.190 nan 0.000 0.428 276 D N 4.170 124.601 120.400 0.051 0.000 2.193 276 D HA 0.582 5.173 4.640 -0.081 0.000 0.244 276 D C -0.668 175.669 176.300 0.063 0.000 1.064 276 D CA 0.403 54.434 54.000 0.053 0.000 0.845 276 D CB 2.003 42.825 40.800 0.037 0.000 1.148 276 D HN 0.592 nan 8.370 nan 0.000 0.464 277 S N 2.507 118.250 115.700 0.071 0.000 2.538 277 S HA 0.606 5.028 4.470 -0.081 0.000 0.288 277 S C -1.476 173.176 174.600 0.086 0.000 1.108 277 S CA -0.686 57.560 58.200 0.077 0.000 0.971 277 S CB 0.821 64.063 63.200 0.071 0.000 1.041 277 S HN 0.520 nan 8.310 nan 0.000 0.483 278 Q N 2.415 122.259 119.800 0.073 0.000 2.435 278 Q HA 0.509 4.800 4.340 -0.081 0.000 0.282 278 Q C -1.555 174.481 176.000 0.061 0.000 1.020 278 Q CA -0.951 54.893 55.803 0.069 0.000 0.820 278 Q CB 1.493 30.253 28.738 0.036 0.000 1.436 278 Q HN 0.629 nan 8.270 nan 0.000 0.395 279 E N 1.441 121.675 120.200 0.058 0.000 2.214 279 E HA 0.373 4.675 4.350 -0.081 0.000 0.274 279 E C -0.874 175.760 176.600 0.057 0.000 0.977 279 E CA -0.888 55.534 56.400 0.037 0.000 0.827 279 E CB 1.200 30.905 29.700 0.009 0.000 1.130 279 E HN 0.573 nan 8.360 nan 0.000 0.394 280 L N 3.404 124.671 121.223 0.072 0.000 2.529 280 L HA 0.004 4.296 4.340 -0.081 0.000 0.287 280 L C -0.067 176.946 176.870 0.238 0.000 1.241 280 L CA 0.920 55.852 54.840 0.154 0.000 0.857 280 L CB 0.350 42.552 42.059 0.237 0.000 1.113 280 L HN 0.461 nan 8.230 nan 0.000 0.504 281 K N 2.891 123.419 120.400 0.213 0.000 2.201 281 K HA 0.710 4.982 4.320 -0.081 0.000 0.278 281 K C 0.068 176.795 176.600 0.213 0.000 1.027 281 K CA 0.010 56.420 56.287 0.206 0.000 0.909 281 K CB 1.298 33.853 32.500 0.090 0.000 1.062 281 K HN 0.838 nan 8.250 nan 0.000 0.465 282 G N 1.733 110.669 108.800 0.227 0.000 2.490 282 G HA2 0.373 4.285 3.960 -0.081 0.000 0.308 282 G HA3 0.373 4.285 3.960 -0.081 0.000 0.308 282 G C -1.516 173.295 174.900 -0.150 0.000 1.286 282 G CA -0.587 44.368 45.100 -0.241 0.000 0.825 282 G HN 0.430 nan 8.290 nan 0.000 0.479 283 E N -1.551 118.415 120.200 -0.391 0.000 2.429 283 E HA 0.557 4.859 4.350 -0.081 0.000 0.276 283 E C -0.228 176.337 176.600 -0.059 0.000 0.953 283 E CA -0.909 55.441 56.400 -0.083 0.000 0.787 283 E CB 2.429 32.099 29.700 -0.049 0.000 1.307 283 E HN 0.733 nan 8.360 nan 0.000 0.458 284 G N 0.718 109.608 108.800 0.151 0.000 2.444 284 G HA2 0.439 4.351 3.960 -0.081 0.000 0.268 284 G HA3 0.439 4.351 3.960 -0.081 0.000 0.268 284 G C -0.478 174.496 174.900 0.124 0.000 1.203 284 G CA 0.029 45.277 45.100 0.246 0.000 0.835 284 G HN 0.392 nan 8.290 nan 0.000 0.543 288 Y N 4.978 125.320 120.300 0.070 0.000 2.497 288 Y HA 0.393 4.895 4.550 -0.080 0.000 0.334 288 Y C 0.536 176.466 175.900 0.051 0.000 1.199 288 Y CA 0.564 58.705 58.100 0.068 0.000 1.425 288 Y CB 0.930 39.418 38.460 0.047 0.000 1.291 288 Y HN 0.620 nan 8.280 nan 0.000 0.562 289 S N 4.708 119.967 115.700 -0.735 0.000 2.478 289 S HA 0.236 4.657 4.470 -0.081 0.000 0.312 289 S C 0.569 174.738 174.600 -0.718 0.000 1.094 289 S CA -0.590 57.318 58.200 -0.487 0.000 1.081 289 S CB 1.384 64.456 63.200 -0.214 0.000 1.007 289 S HN 0.972 nan 8.310 nan 0.000 0.475 290 E N 3.146 123.166 120.200 -0.300 0.000 2.031 290 E HA -0.143 4.159 4.350 -0.081 0.000 0.193 290 E C 2.057 178.563 176.600 -0.157 0.000 0.994 290 E CA 1.914 58.246 56.400 -0.114 0.000 0.800 290 E CB -0.166 29.545 29.700 0.018 0.000 0.752 290 E HN 0.886 nan 8.360 nan 0.000 0.447 291 S N -0.186 115.412 115.700 -0.171 0.000 2.377 291 S HA -0.273 4.149 4.470 -0.081 0.000 0.224 291 S C 2.000 176.403 174.600 -0.329 0.000 1.042 291 S CA 1.731 59.786 58.200 -0.242 0.000 1.086 291 S CB -1.046 61.974 63.200 -0.301 0.000 0.995 291 S HN 0.385 nan 8.310 nan 0.000 0.428 292 Y N 2.142 122.196 120.300 -0.411 0.000 2.263 292 Y HA 0.287 4.789 4.550 -0.081 0.000 0.292 292 Y C 2.578 178.157 175.900 -0.535 0.000 1.130 292 Y CA 0.612 58.347 58.100 -0.608 0.000 1.179 292 Y CB -0.653 37.022 38.460 -1.308 0.000 0.998 292 Y HN 0.591 nan 8.280 nan 0.000 0.532 293 G N -0.871 107.700 108.800 -0.383 0.000 2.195 293 G HA2 -0.241 3.670 3.960 -0.081 0.000 0.224 293 G HA3 -0.241 3.670 3.960 -0.081 0.000 0.224 293 G C -0.009 174.891 174.900 -0.001 0.000 0.990 293 G CA 0.054 45.094 45.100 -0.101 0.000 0.639 293 G HN 0.383 nan 8.290 nan 0.000 0.514 294 F N -0.428 119.459 119.950 -0.106 0.000 2.691 294 F HA 0.814 5.293 4.527 -0.081 0.000 0.334 294 F C -0.594 175.132 175.800 -0.122 0.000 1.107 294 F CA -2.074 55.912 58.000 -0.023 0.000 0.991 294 F CB 0.346 39.367 39.000 0.036 0.000 1.400 294 F HN -0.156 nan 8.300 nan 0.000 0.503 295 D N 1.758 122.318 120.400 0.267 0.000 2.371 295 D HA 0.378 4.970 4.640 -0.081 0.000 0.256 295 D C -0.490 175.908 176.300 0.165 0.000 1.193 295 D CA 0.308 54.420 54.000 0.186 0.000 0.881 295 D CB 1.020 41.961 40.800 0.236 0.000 1.143 295 D HN 0.279 nan 8.370 nan 0.000 0.473 296 L N 2.536 123.807 121.223 0.079 0.000 2.375 296 L HA 0.343 4.635 4.340 -0.081 0.000 0.268 296 L C -0.516 176.362 176.870 0.013 0.000 1.058 296 L CA -0.911 53.908 54.840 -0.034 0.000 0.803 296 L CB 0.645 42.580 42.059 -0.207 0.000 1.212 296 L HN 0.326 nan 8.230 nan 0.000 0.451 297 Y N 1.311 121.461 120.300 -0.251 0.000 2.313 297 Y HA 0.498 5.000 4.550 -0.080 0.000 0.332 297 Y C -1.246 174.403 175.900 -0.419 0.000 1.071 297 Y CA -0.383 57.612 58.100 -0.176 0.000 1.169 297 Y CB 0.568 38.969 38.460 -0.099 0.000 1.192 297 Y HN 0.418 nan 8.280 nan 0.000 0.487 298 Y N 5.449 125.301 120.300 -0.747 0.000 2.576 298 Y HA 0.404 4.906 4.550 -0.080 0.000 0.346 298 Y C -1.401 174.096 175.900 -0.671 0.000 1.018 298 Y CA -1.271 56.496 58.100 -0.555 0.000 1.050 298 Y CB 1.519 39.838 38.460 -0.236 0.000 1.280 298 Y HN 0.570 nan 8.280 nan 0.000 0.474 299 F N 2.297 122.067 119.950 -0.299 0.000 2.388 299 F HA 0.775 5.254 4.527 -0.079 0.000 0.358 299 F C -0.476 175.296 175.800 -0.047 0.000 1.122 299 F CA -1.116 56.782 58.000 -0.169 0.000 1.056 299 F CB 0.581 39.535 39.000 -0.077 0.000 1.155 299 F HN 0.497 nan 8.300 nan 0.000 0.461 300 A N 9.008 131.447 122.820 -0.634 0.000 2.294 300 A HA 0.549 4.821 4.320 -0.081 0.000 0.316 300 A C -2.677 174.451 177.584 -0.760 0.000 1.359 300 A CA -1.650 50.092 52.037 -0.491 0.000 0.956 300 A CB -0.362 18.471 19.000 -0.279 0.000 1.155 300 A HN 0.524 nan 8.150 nan 0.000 0.544 301 P HA 0.053 nan 4.420 nan 0.000 0.280 301 P C -0.607 176.579 177.300 -0.190 0.000 1.244 301 P CA -0.230 62.655 63.100 -0.358 0.000 0.784 301 P CB 0.927 32.598 31.700 -0.049 0.000 0.913 302 D N 2.837 123.161 120.400 -0.127 0.000 2.434 302 D HA -0.063 4.529 4.640 -0.081 0.000 0.252 302 D C 0.859 177.133 176.300 -0.043 0.000 1.185 302 D CA 0.409 54.366 54.000 -0.072 0.000 0.886 302 D CB 0.660 41.439 40.800 -0.035 0.000 1.148 302 D HN 0.327 nan 8.370 nan 0.000 0.483 303 E N 1.757 121.930 120.200 -0.044 0.000 2.150 303 E HA -0.124 4.178 4.350 -0.081 0.000 0.193 303 E C 1.659 178.249 176.600 -0.017 0.000 0.985 303 E CA 1.031 57.414 56.400 -0.028 0.000 0.814 303 E CB 0.241 29.922 29.700 -0.031 0.000 0.752 303 E HN 0.482 nan 8.360 nan 0.000 0.466 304 T N 0.441 114.984 114.554 -0.018 0.000 2.770 304 T HA -0.157 4.145 4.350 -0.081 0.000 0.263 304 T C 1.537 176.229 174.700 -0.012 0.000 1.039 304 T CA 1.601 63.692 62.100 -0.015 0.000 1.142 304 T CB -0.250 68.608 68.868 -0.015 0.000 0.868 304 T HN 0.177 nan 8.240 nan 0.000 0.435 305 D N 0.364 120.757 120.400 -0.010 0.000 2.178 305 D HA 0.002 4.593 4.640 -0.081 0.000 0.202 305 D C 2.066 178.363 176.300 -0.005 0.000 0.974 305 D CA 0.460 54.455 54.000 -0.008 0.000 0.841 305 D CB -0.210 40.592 40.800 0.003 0.000 0.953 305 D HN 0.237 nan 8.370 nan 0.000 0.478 306 L N 0.191 121.418 121.223 0.006 0.000 1.994 306 L HA -0.183 4.109 4.340 -0.081 0.000 0.208 306 L C 2.233 179.109 176.870 0.011 0.000 1.071 306 L CA 1.493 56.347 54.840 0.022 0.000 0.745 306 L CB -0.260 41.816 42.059 0.027 0.000 0.892 306 L HN 0.048 nan 8.230 nan 0.000 0.431 307 E N -0.079 120.122 120.200 0.003 0.000 2.118 307 E HA -0.250 4.052 4.350 -0.081 0.000 0.195 307 E C 2.212 178.804 176.600 -0.013 0.000 0.992 307 E CA 1.016 57.416 56.400 0.001 0.000 0.804 307 E CB -0.169 29.530 29.700 -0.003 0.000 0.741 307 E HN 0.131 nan 8.360 nan 0.000 0.458 308 R N -0.100 120.385 120.500 -0.025 0.000 2.189 308 R HA -0.040 4.252 4.340 -0.081 0.000 0.223 308 R C 1.792 178.040 176.300 -0.086 0.000 1.092 308 R CA 0.648 56.721 56.100 -0.044 0.000 0.989 308 R CB -0.157 30.120 30.300 -0.039 0.000 0.876 308 R HN 0.175 nan 8.270 nan 0.000 0.457 309 V N 0.315 120.171 119.914 -0.096 0.000 2.575 309 V HA -0.091 3.981 4.120 -0.081 0.000 0.242 309 V C 2.307 178.288 176.094 -0.188 0.000 1.045 309 V CA 0.780 62.951 62.300 -0.216 0.000 1.065 309 V CB -0.097 31.630 31.823 -0.160 0.000 0.717 309 V HN 0.147 nan 8.190 nan 0.000 0.467 310 I N 0.322 120.887 120.570 -0.009 0.000 2.091 310 I HA -0.259 3.862 4.170 -0.081 0.000 0.239 310 I C 1.304 177.459 176.117 0.063 0.000 1.061 310 I CA 1.477 62.834 61.300 0.095 0.000 1.317 310 I CB -0.508 37.537 38.000 0.074 0.000 1.031 310 I HN 0.413 nan 8.210 nan 0.000 0.401 314 K N 1.041 121.564 120.400 0.205 0.000 2.173 314 K HA -0.249 4.022 4.320 -0.081 0.000 0.207 314 K C 1.807 178.460 176.600 0.088 0.000 1.046 314 K CA 2.087 58.445 56.287 0.118 0.000 0.929 314 K CB -0.067 32.481 32.500 0.080 0.000 0.720 314 K HN 0.201 nan 8.250 nan 0.000 0.453 315 K N 0.542 120.986 120.400 0.074 0.000 2.186 315 K HA -0.067 4.204 4.320 -0.081 0.000 0.202 315 K C 2.182 178.818 176.600 0.061 0.000 1.052 315 K CA 1.196 57.514 56.287 0.051 0.000 0.965 315 K CB 0.147 32.663 32.500 0.026 0.000 0.746 315 K HN 0.137 nan 8.250 nan 0.000 0.457 316 S N 0.374 116.126 115.700 0.087 0.000 2.406 316 S HA -0.049 4.373 4.470 -0.081 0.000 0.228 316 S C 1.480 176.132 174.600 0.086 0.000 1.020 316 S CA 0.363 58.617 58.200 0.091 0.000 0.965 316 S CB -0.330 62.954 63.200 0.141 0.000 0.798 316 S HN 0.147 nan 8.310 nan 0.000 0.488 317 L N 0.756 122.037 121.223 0.098 0.000 2.718 317 L HA 0.493 4.784 4.340 -0.081 0.000 0.147 317 L C -0.514 176.400 176.870 0.072 0.000 1.748 317 L CA -0.536 54.352 54.840 0.080 0.000 2.748 317 L CB -0.155 41.949 42.059 0.075 0.000 2.984 317 L HN 0.132 nan 8.230 nan 0.000 0.700 318 D N -0.159 120.280 120.400 0.065 0.000 2.602 318 D HA 0.445 5.037 4.640 -0.081 0.000 0.245 318 D C -1.141 175.187 176.300 0.046 0.000 1.325 318 D CA -0.149 53.884 54.000 0.054 0.000 0.952 318 D CB 2.119 42.951 40.800 0.053 0.000 1.317 318 D HN 0.216 nan 8.370 nan 0.000 0.577 319 I N 1.938 122.533 120.570 0.042 0.000 2.577 319 I HA 0.716 4.838 4.170 -0.081 0.000 0.305 319 I C -0.457 175.676 176.117 0.027 0.000 0.986 319 I CA -0.066 61.255 61.300 0.035 0.000 1.189 319 I CB 1.305 39.327 38.000 0.036 0.000 1.355 319 I HN 0.492 nan 8.210 nan 0.000 0.476 320 T N 0.000 114.568 114.554 0.023 0.000 3.816 320 T HA 0.000 4.302 4.350 -0.081 0.000 0.228 320 T CA 0.000 62.111 62.100 0.018 0.000 1.349 320 T CB 0.000 68.879 68.868 0.018 0.000 0.612 320 T HN 0.000 nan 8.240 nan 0.000 0.658