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 3enz_1_A DATA FIRST_RESID 3 DATA SEQUENCE NLLRHLKISK EQITPVVLVV GDPGRVDKIK VVCDSYVDLA YNREYKSVEC DATA SEQUENCE HYKGQKFLCV SHGVGSAGCA VCFEELCQNG AKVIIRAGSC GSLQPDLIKR DATA SEQUENCE GDICICNAAV REDRVSHLLI HGDFPAVGDF DVYDTLNKCA QELNVPVFNG DATA SEQUENCE ISVSSDMYYP NKIIPSRLED YSKANAAVVE MELATLMVIG TLRKVKTGGI DATA SEQUENCE LIVDGCPFKW DEGDFDNNLV PHQLENMIKI ALGACAKLAT KYAL 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.511 175.510 0.002 0.000 1.280 3 N CA 0.000 53.051 53.050 0.001 0.000 0.885 3 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 4 L N 1.933 123.155 121.223 -0.001 0.000 2.379 4 L HA 0.549 4.890 4.340 0.001 0.000 0.269 4 L C 0.698 177.565 176.870 -0.005 0.000 1.084 4 L CA -0.908 53.933 54.840 0.001 0.000 0.802 4 L CB 0.869 42.930 42.059 0.003 0.000 1.175 4 L HN 0.288 nan 8.230 nan 0.000 0.448 5 L N 1.919 123.142 121.223 0.001 0.000 2.525 5 L HA 0.057 4.398 4.340 0.001 0.000 0.278 5 L C 1.555 178.412 176.870 -0.022 0.000 1.218 5 L CA -0.004 54.836 54.840 -0.001 0.000 0.878 5 L CB 0.009 42.072 42.059 0.006 0.000 1.127 5 L HN 0.675 nan 8.230 nan 0.000 0.492 6 R N 0.965 121.441 120.500 -0.039 0.000 2.103 6 R HA -0.189 4.152 4.340 0.001 0.000 0.242 6 R C 1.439 177.553 176.300 -0.311 0.000 1.142 6 R CA 1.924 57.920 56.100 -0.174 0.000 0.960 6 R CB -0.108 30.060 30.300 -0.219 0.000 0.858 6 R HN 0.676 nan 8.270 nan 0.000 0.439 7 H N -1.481 117.546 119.070 -0.072 0.000 2.545 7 H HA 0.163 4.719 4.556 0.001 0.000 0.283 7 H C 1.758 177.044 175.328 -0.069 0.000 0.997 7 H CA 0.304 56.302 56.048 -0.082 0.000 1.269 7 H CB 0.232 29.837 29.762 -0.261 0.000 1.451 7 H HN -0.015 nan 8.280 nan 0.000 0.508 8 L N 0.416 121.635 121.223 -0.008 0.000 2.156 8 L HA -0.072 4.269 4.340 0.001 0.000 0.208 8 L C 0.418 177.330 176.870 0.071 0.000 1.095 8 L CA 0.653 55.509 54.840 0.027 0.000 0.770 8 L CB -0.112 41.944 42.059 -0.005 0.000 0.914 8 L HN 0.194 nan 8.230 nan 0.000 0.439 9 K N 0.950 121.375 120.400 0.041 0.000 3.069 9 K HA -0.180 4.141 4.320 0.001 0.000 0.267 9 K C -0.211 176.415 176.600 0.043 0.000 1.082 9 K CA 0.946 57.255 56.287 0.038 0.000 0.782 9 K CB -2.300 30.232 32.500 0.054 0.000 1.230 9 K HN 0.585 nan 8.250 nan 0.000 0.488 10 I N -2.794 117.798 120.570 0.037 0.000 2.910 10 I HA 0.524 4.695 4.170 0.001 0.000 0.310 10 I C 0.806 176.937 176.117 0.024 0.000 1.043 10 I CA -0.979 60.341 61.300 0.034 0.000 1.053 10 I CB 2.128 40.151 38.000 0.039 0.000 1.242 10 I HN 0.072 nan 8.210 nan 0.000 0.452 11 S N 2.074 117.788 115.700 0.022 0.000 2.632 11 S HA 0.242 4.713 4.470 0.001 0.000 0.267 11 S C 0.963 175.574 174.600 0.018 0.000 1.276 11 S CA -0.399 57.812 58.200 0.018 0.000 0.998 11 S CB 1.461 64.672 63.200 0.017 0.000 0.953 11 S HN 0.923 nan 8.310 nan 0.000 0.547 12 K N 0.597 121.006 120.400 0.015 0.000 2.152 12 K HA -0.180 4.141 4.320 0.001 0.000 0.206 12 K C 1.134 177.744 176.600 0.016 0.000 1.048 12 K CA 1.831 58.127 56.287 0.015 0.000 0.933 12 K CB -0.435 32.073 32.500 0.013 0.000 0.721 12 K HN 0.631 nan 8.250 nan 0.000 0.447 13 E N 1.275 121.485 120.200 0.018 0.000 2.268 13 E HA -0.109 4.242 4.350 0.001 0.000 0.195 13 E C 1.804 178.416 176.600 0.021 0.000 0.995 13 E CA 1.108 57.520 56.400 0.020 0.000 0.836 13 E CB 0.033 29.745 29.700 0.020 0.000 0.763 13 E HN 0.471 nan 8.360 nan 0.000 0.491 14 Q N -0.143 119.669 119.800 0.021 0.000 2.432 14 Q HA 0.030 4.370 4.340 0.001 0.000 0.205 14 Q C -0.052 175.960 176.000 0.020 0.000 0.945 14 Q CA 0.097 55.913 55.803 0.022 0.000 0.924 14 Q CB 0.389 29.143 28.738 0.027 0.000 1.016 14 Q HN 0.223 nan 8.270 nan 0.000 0.503 15 I N 2.789 123.369 120.570 0.017 0.000 2.517 15 I HA 0.008 4.179 4.170 0.001 0.000 0.285 15 I C 0.901 177.020 176.117 0.003 0.000 1.106 15 I CA 0.384 61.691 61.300 0.012 0.000 1.402 15 I CB 0.035 38.041 38.000 0.009 0.000 1.399 15 I HN 0.062 nan 8.210 nan 0.000 0.535 16 T N 4.462 119.017 114.554 0.002 0.000 2.899 16 T HA 0.338 4.689 4.350 0.001 0.000 0.284 16 T C -1.706 172.957 174.700 -0.061 0.000 1.004 16 T CA -1.647 60.448 62.100 -0.008 0.000 1.043 16 T CB 1.331 70.213 68.868 0.023 0.000 1.013 16 T HN 0.292 nan 8.240 nan 0.000 0.518 17 P HA -0.011 nan 4.420 nan 0.000 0.216 17 P C 0.024 177.168 177.300 -0.261 0.000 1.153 17 P CA 0.575 63.472 63.100 -0.339 0.000 0.858 17 P CB 0.011 31.324 31.700 -0.644 0.000 0.789 18 V N -0.047 119.786 119.914 -0.134 0.000 2.435 18 V HA 0.280 4.401 4.120 0.001 0.000 0.290 18 V C -0.029 176.065 176.094 0.000 0.000 1.030 18 V CA -0.606 61.636 62.300 -0.097 0.000 0.881 18 V CB 2.172 33.918 31.823 -0.128 0.000 0.983 18 V HN -0.301 nan 8.190 nan 0.000 0.445 19 V N 5.563 125.463 119.914 -0.024 0.000 2.588 19 V HA 0.438 4.559 4.120 0.001 0.000 0.304 19 V C -0.596 175.504 176.094 0.011 0.000 1.042 19 V CA -0.672 61.652 62.300 0.041 0.000 0.877 19 V CB 1.898 33.742 31.823 0.035 0.000 0.996 19 V HN 0.671 nan 8.190 nan 0.000 0.425 20 L N 7.150 128.419 121.223 0.076 0.000 2.265 20 L HA 0.700 5.041 4.340 0.001 0.000 0.288 20 L C -0.142 176.775 176.870 0.078 0.000 1.058 20 L CA 0.126 54.992 54.840 0.043 0.000 0.809 20 L CB 1.395 43.506 42.059 0.087 0.000 1.179 20 L HN 0.613 nan 8.230 nan 0.000 0.429 21 V N 4.566 124.534 119.914 0.091 0.000 2.581 21 V HA 0.930 5.051 4.120 0.001 0.000 0.303 21 V C -0.401 175.772 176.094 0.131 0.000 1.041 21 V CA -0.476 61.935 62.300 0.185 0.000 0.907 21 V CB 1.545 33.631 31.823 0.437 0.000 0.994 21 V HN 0.763 nan 8.190 nan 0.000 0.442 22 V N 0.904 120.804 119.914 -0.025 0.000 3.007 22 V HA 0.899 5.019 4.120 0.001 0.000 0.311 22 V C 0.905 176.607 176.094 -0.653 0.000 1.120 22 V CA 0.237 62.424 62.300 -0.188 0.000 0.980 22 V CB 1.395 33.148 31.823 -0.117 0.000 1.033 22 V HN 1.092 nan 8.190 nan 0.000 0.429 23 G N 0.636 109.085 108.800 -0.585 0.000 2.394 23 G HA2 -0.050 3.910 3.960 0.001 0.000 0.215 23 G HA3 -0.050 3.910 3.960 0.001 0.000 0.215 23 G C 0.376 175.099 174.900 -0.296 0.000 1.165 23 G CA 0.947 45.685 45.100 -0.603 0.000 0.784 23 G HN 0.838 nan 8.290 nan 0.000 0.535 24 D N 0.646 120.931 120.400 -0.191 0.000 2.347 24 D HA 0.240 4.881 4.640 0.001 0.000 0.235 24 D C -1.025 175.188 176.300 -0.145 0.000 1.149 24 D CA -2.507 51.414 54.000 -0.131 0.000 0.850 24 D CB 1.877 42.623 40.800 -0.091 0.000 1.061 24 D HN 0.007 nan 8.370 nan 0.000 0.487 25 P HA -0.144 nan 4.420 nan 0.000 0.217 25 P C 1.329 178.519 177.300 -0.183 0.000 1.148 25 P CA 0.988 63.963 63.100 -0.209 0.000 0.834 25 P CB 0.164 31.742 31.700 -0.203 0.000 0.783 26 G N 0.049 108.784 108.800 -0.109 0.000 2.448 26 G HA2 -0.255 3.705 3.960 0.001 0.000 0.219 26 G HA3 -0.255 3.705 3.960 0.001 0.000 0.219 26 G C 1.850 176.690 174.900 -0.100 0.000 1.127 26 G CA 0.425 45.473 45.100 -0.087 0.000 0.766 26 G HN 0.274 nan 8.290 nan 0.000 0.552 27 R N -0.095 120.341 120.500 -0.105 0.000 2.148 27 R HA 0.032 4.372 4.340 0.001 0.000 0.223 27 R C 2.524 178.755 176.300 -0.115 0.000 1.088 27 R CA 0.790 56.831 56.100 -0.099 0.000 0.985 27 R CB -0.177 30.069 30.300 -0.090 0.000 0.880 27 R HN 0.252 nan 8.270 nan 0.000 0.451 28 V N 1.521 121.351 119.914 -0.139 0.000 2.332 28 V HA -0.277 3.844 4.120 0.001 0.000 0.248 28 V C 1.597 177.583 176.094 -0.179 0.000 1.055 28 V CA 2.093 64.302 62.300 -0.153 0.000 1.038 28 V CB -0.454 31.259 31.823 -0.182 0.000 0.651 28 V HN 0.355 nan 8.190 nan 0.000 0.450 29 D N -0.037 120.254 120.400 -0.182 0.000 2.144 29 D HA -0.124 4.516 4.640 0.001 0.000 0.200 29 D C 2.260 178.455 176.300 -0.175 0.000 0.978 29 D CA 1.081 54.960 54.000 -0.202 0.000 0.833 29 D CB -0.206 40.502 40.800 -0.153 0.000 0.961 29 D HN 0.463 nan 8.370 nan 0.000 0.470 30 K N 0.210 120.535 120.400 -0.125 0.000 2.097 30 K HA -0.054 4.267 4.320 0.001 0.000 0.206 30 K C 2.241 178.781 176.600 -0.100 0.000 1.049 30 K CA 0.656 56.885 56.287 -0.097 0.000 0.933 30 K CB 0.084 32.539 32.500 -0.075 0.000 0.717 30 K HN 0.192 nan 8.250 nan 0.000 0.442 31 I N 1.772 122.274 120.570 -0.112 0.000 2.333 31 I HA -0.252 3.919 4.170 0.001 0.000 0.246 31 I C 2.482 178.527 176.117 -0.119 0.000 1.106 31 I CA 1.090 62.329 61.300 -0.103 0.000 1.411 31 I CB -0.197 37.753 38.000 -0.084 0.000 1.082 31 I HN 0.172 nan 8.210 nan 0.000 0.420 32 K N 1.518 121.811 120.400 -0.180 0.000 2.148 32 K HA -0.112 4.208 4.320 0.001 0.000 0.204 32 K C 1.860 178.362 176.600 -0.162 0.000 1.050 32 K CA 1.778 57.928 56.287 -0.228 0.000 0.942 32 K CB -0.599 31.618 32.500 -0.472 0.000 0.724 32 K HN 0.353 nan 8.250 nan 0.000 0.446 33 V N -0.986 118.829 119.914 -0.164 0.000 2.809 33 V HA -0.081 4.040 4.120 0.001 0.000 0.256 33 V C 2.056 178.173 176.094 0.038 0.000 1.080 33 V CA 0.861 63.150 62.300 -0.017 0.000 1.102 33 V CB -0.231 31.573 31.823 -0.031 0.000 0.705 33 V HN 0.125 nan 8.190 nan 0.000 0.475 34 V N 0.010 119.924 119.914 -0.001 0.000 2.548 34 V HA -0.096 4.024 4.120 0.001 0.000 0.249 34 V C 1.854 177.993 176.094 0.075 0.000 1.055 34 V CA 0.923 63.232 62.300 0.015 0.000 1.065 34 V CB -0.822 30.968 31.823 -0.054 0.000 0.681 34 V HN 0.670 nan 8.190 nan 0.000 0.462 35 C N 1.256 120.600 119.300 0.072 0.000 2.745 35 C HA 0.022 4.483 4.460 0.001 0.000 0.387 35 C C 2.066 177.210 174.990 0.256 0.000 1.312 35 C CA -0.500 58.641 59.018 0.206 0.000 2.204 35 C CB 0.048 27.865 27.740 0.128 0.000 2.686 35 C HN 0.536 nan 8.230 nan 0.000 0.705 36 D N 0.416 120.988 120.400 0.288 0.000 2.144 36 D HA -0.040 4.601 4.640 0.001 0.000 0.199 36 D C 0.924 177.286 176.300 0.103 0.000 0.984 36 D CA 1.803 55.898 54.000 0.159 0.000 0.834 36 D CB -0.025 40.838 40.800 0.106 0.000 0.955 36 D HN 0.772 nan 8.370 nan 0.000 0.465 37 S N -1.417 114.358 115.700 0.124 0.000 2.636 37 S HA 0.552 5.023 4.470 0.001 0.000 0.268 37 S C -1.431 173.265 174.600 0.159 0.000 1.159 37 S CA -1.114 57.100 58.200 0.023 0.000 0.815 37 S CB 1.659 64.765 63.200 -0.157 0.000 1.130 37 S HN 0.233 nan 8.310 nan 0.000 0.471 38 Y N -1.930 118.395 120.300 0.042 0.000 2.609 38 Y HA 0.834 5.385 4.550 0.001 0.000 0.336 38 Y C -1.887 174.041 175.900 0.046 0.000 1.129 38 Y CA -1.419 56.721 58.100 0.068 0.000 1.040 38 Y CB 1.033 39.498 38.460 0.010 0.000 1.310 38 Y HN 0.589 nan 8.280 nan 0.000 0.460 39 V N 2.660 122.710 119.914 0.227 0.000 2.482 39 V HA 0.268 4.389 4.120 0.001 0.000 0.295 39 V C -0.993 175.215 176.094 0.191 0.000 1.026 39 V CA -0.806 61.575 62.300 0.135 0.000 0.856 39 V CB 1.284 33.162 31.823 0.091 0.000 1.001 39 V HN 0.774 nan 8.190 nan 0.000 0.424 40 D N 3.602 124.132 120.400 0.217 0.000 2.455 40 D HA 0.225 4.865 4.640 0.001 0.000 0.241 40 D C 0.688 177.046 176.300 0.096 0.000 1.138 40 D CA 0.368 54.456 54.000 0.147 0.000 0.877 40 D CB 1.618 42.505 40.800 0.144 0.000 1.187 40 D HN 0.352 nan 8.370 nan 0.000 0.451 41 L N 0.705 121.974 121.223 0.076 0.000 2.590 41 L HA 0.446 4.787 4.340 0.001 0.000 0.181 41 L C 0.757 177.672 176.870 0.076 0.000 1.134 41 L CA 0.173 55.053 54.840 0.067 0.000 0.850 41 L CB -0.013 42.080 42.059 0.057 0.000 1.172 41 L HN 0.411 nan 8.230 nan 0.000 0.498 42 A N -1.640 121.233 122.820 0.088 0.000 2.594 42 A HA 0.647 4.968 4.320 0.001 0.000 0.291 42 A C -2.209 175.490 177.584 0.191 0.000 1.105 42 A CA -0.226 51.885 52.037 0.123 0.000 0.694 42 A CB 1.852 20.917 19.000 0.109 0.000 1.291 42 A HN 0.108 nan 8.150 nan 0.000 0.410 43 Y N 1.576 121.907 120.300 0.052 0.000 2.301 43 Y HA 0.587 5.138 4.550 0.001 0.000 0.325 43 Y C -1.119 174.817 175.900 0.060 0.000 1.103 43 Y CA -1.558 56.574 58.100 0.054 0.000 1.182 43 Y CB 1.531 40.009 38.460 0.029 0.000 1.139 43 Y HN 0.849 nan 8.280 nan 0.000 0.443 44 N N 4.675 123.599 118.700 0.374 0.000 2.295 44 N HA 0.630 5.371 4.740 0.001 0.000 0.293 44 N C -0.237 175.417 175.510 0.240 0.000 1.040 44 N CA -0.223 52.947 53.050 0.200 0.000 0.840 44 N CB 1.572 40.173 38.487 0.189 0.000 1.468 44 N HN 0.742 nan 8.380 nan 0.000 0.478 45 R N 0.292 120.840 120.500 0.080 0.000 3.835 45 R HA -0.237 4.103 4.340 0.001 0.000 0.455 45 R C 0.151 176.442 176.300 -0.016 0.000 0.241 45 R CA 2.024 58.133 56.100 0.014 0.000 1.439 45 R CB -0.929 29.425 30.300 0.090 0.000 0.987 45 R HN 0.839 nan 8.270 nan 0.000 0.570 46 E N 1.643 121.697 120.200 -0.243 0.000 2.419 46 E HA 0.012 4.363 4.350 0.001 0.000 0.190 46 E C -0.484 175.984 176.600 -0.219 0.000 1.040 46 E CA 0.508 56.789 56.400 -0.198 0.000 0.900 46 E CB 0.194 29.704 29.700 -0.317 0.000 1.054 46 E HN 0.526 nan 8.360 nan 0.000 0.462 47 Y N 1.811 122.232 120.300 0.201 0.000 2.593 47 Y HA 0.314 4.865 4.550 0.001 0.000 0.331 47 Y C 0.290 176.244 175.900 0.091 0.000 0.986 47 Y CA -0.814 57.350 58.100 0.108 0.000 1.262 47 Y CB 0.981 39.507 38.460 0.109 0.000 1.098 47 Y HN -0.164 nan 8.280 nan 0.000 0.506 48 K N 2.236 122.618 120.400 -0.030 0.000 2.211 48 K HA 0.549 4.870 4.320 0.001 0.000 0.275 48 K C -0.830 175.719 176.600 -0.085 0.000 1.024 48 K CA -0.307 55.836 56.287 -0.241 0.000 0.887 48 K CB 0.849 32.873 32.500 -0.793 0.000 1.084 48 K HN 0.475 nan 8.250 nan 0.000 0.463 49 S N 2.557 118.245 115.700 -0.021 0.000 2.519 49 S HA 0.461 4.931 4.470 0.001 0.000 0.309 49 S C -1.193 173.410 174.600 0.005 0.000 1.100 49 S CA -0.734 57.474 58.200 0.014 0.000 1.059 49 S CB 1.694 64.926 63.200 0.053 0.000 1.008 49 S HN 0.384 nan 8.310 nan 0.000 0.478 50 V N 2.952 122.864 119.914 -0.003 0.000 2.656 50 V HA 0.382 4.503 4.120 0.001 0.000 0.307 50 V C -0.270 175.829 176.094 0.009 0.000 1.051 50 V CA -0.902 61.407 62.300 0.015 0.000 0.893 50 V CB 2.084 33.893 31.823 -0.023 0.000 0.999 50 V HN 0.816 nan 8.190 nan 0.000 0.426 51 E N 2.275 122.492 120.200 0.028 0.000 2.180 51 E HA 0.275 4.626 4.350 0.001 0.000 0.283 51 E C -0.927 175.626 176.600 -0.078 0.000 1.061 51 E CA -0.251 56.124 56.400 -0.043 0.000 0.861 51 E CB 0.849 30.557 29.700 0.012 0.000 1.056 51 E HN 0.669 nan 8.360 nan 0.000 0.407 52 C N 3.206 122.311 119.300 -0.325 0.000 2.365 52 C HA 0.356 4.817 4.460 0.001 0.000 0.351 52 C C -0.190 174.405 174.990 -0.658 0.000 1.240 52 C CA -0.795 57.976 59.018 -0.412 0.000 2.062 52 C CB -0.222 27.123 27.740 -0.660 0.000 2.387 52 C HN 0.717 nan 8.230 nan 0.000 0.537 53 H N 1.072 120.008 119.070 -0.224 0.000 2.539 53 H HA 0.555 5.112 4.556 0.001 0.000 0.332 53 H C -1.046 174.308 175.328 0.044 0.000 1.031 53 H CA -0.082 55.894 56.048 -0.121 0.000 1.206 53 H CB 0.802 30.533 29.762 -0.051 0.000 1.446 53 H HN 0.680 nan 8.280 nan 0.000 0.496 54 Y N 1.882 122.185 120.300 0.006 0.000 2.399 54 Y HA 0.194 4.745 4.550 0.001 0.000 0.327 54 Y C -0.373 175.622 175.900 0.158 0.000 1.111 54 Y CA -1.478 56.690 58.100 0.113 0.000 1.047 54 Y CB 1.005 39.590 38.460 0.209 0.000 1.259 54 Y HN 0.721 nan 8.280 nan 0.000 0.434 55 K N 4.247 124.421 120.400 -0.377 0.000 3.035 55 K HA -0.231 4.090 4.320 0.001 0.000 0.262 55 K C 0.895 177.466 176.600 -0.048 0.000 1.024 55 K CA 1.165 57.299 56.287 -0.255 0.000 0.748 55 K CB -1.547 30.776 32.500 -0.295 0.000 1.247 55 K HN 1.459 nan 8.250 nan 0.000 0.482 56 G N -0.948 107.855 108.800 0.006 0.000 2.184 56 G HA2 -0.313 3.647 3.960 0.001 0.000 0.264 56 G HA3 -0.313 3.647 3.960 0.001 0.000 0.264 56 G C -0.036 174.919 174.900 0.092 0.000 0.975 56 G CA 0.652 45.782 45.100 0.051 0.000 0.642 56 G HN 0.285 nan 8.290 nan 0.000 0.536 57 Q N -0.314 119.562 119.800 0.127 0.000 2.241 57 Q HA 0.666 5.007 4.340 0.001 0.000 0.262 57 Q C -0.214 175.818 176.000 0.053 0.000 1.014 57 Q CA -0.603 55.295 55.803 0.158 0.000 0.885 57 Q CB 1.799 30.699 28.738 0.269 0.000 1.311 57 Q HN 0.351 nan 8.270 nan 0.000 0.461 58 K N 1.538 121.941 120.400 0.004 0.000 2.426 58 K HA 0.554 4.874 4.320 0.001 0.000 0.254 58 K C -1.606 174.958 176.600 -0.061 0.000 0.936 58 K CA -0.387 55.721 56.287 -0.299 0.000 0.801 58 K CB 0.818 33.155 32.500 -0.272 0.000 1.139 58 K HN 0.536 nan 8.250 nan 0.000 0.424 59 F N 1.891 121.754 119.950 -0.144 0.000 2.650 59 F HA 0.407 4.935 4.527 0.001 0.000 0.310 59 F C -1.183 174.576 175.800 -0.068 0.000 1.112 59 F CA -1.331 56.620 58.000 -0.082 0.000 0.986 59 F CB 0.659 39.628 39.000 -0.051 0.000 1.285 59 F HN 0.170 nan 8.300 nan 0.000 0.440 60 L N 2.344 123.637 121.223 0.116 0.000 2.461 60 L HA 0.301 4.642 4.340 0.001 0.000 0.272 60 L C 0.003 176.961 176.870 0.146 0.000 1.197 60 L CA -0.441 54.441 54.840 0.069 0.000 0.836 60 L CB 1.013 43.110 42.059 0.063 0.000 1.105 60 L HN 0.937 nan 8.230 nan 0.000 0.477 61 C N 4.113 123.457 119.300 0.072 0.000 2.345 61 C HA 0.747 5.207 4.460 0.001 0.000 0.323 61 C C -0.234 174.776 174.990 0.034 0.000 1.276 61 C CA -0.319 58.742 59.018 0.072 0.000 1.543 61 C CB 0.587 28.349 27.740 0.037 0.000 2.211 61 C HN 0.553 nan 8.230 nan 0.000 0.493 62 V N 6.278 126.226 119.914 0.056 0.000 2.638 62 V HA 0.545 4.666 4.120 0.001 0.000 0.306 62 V C 0.147 176.277 176.094 0.060 0.000 1.052 62 V CA -0.376 61.964 62.300 0.067 0.000 0.885 62 V CB 2.215 34.111 31.823 0.122 0.000 0.999 62 V HN 0.986 nan 8.190 nan 0.000 0.424 63 S N 1.755 117.462 115.700 0.012 0.000 2.565 63 S HA 0.392 4.862 4.470 0.001 0.000 0.274 63 S C 0.383 175.046 174.600 0.104 0.000 1.309 63 S CA -0.161 58.004 58.200 -0.058 0.000 1.043 63 S CB 0.757 63.870 63.200 -0.144 0.000 0.939 63 S HN 1.079 nan 8.310 nan 0.000 0.504 64 H N 0.187 119.332 119.070 0.125 0.000 2.755 64 H HA 0.536 5.093 4.556 0.001 0.000 0.273 64 H C 0.961 176.292 175.328 0.004 0.000 1.055 64 H CA -0.382 55.748 56.048 0.136 0.000 1.191 64 H CB -0.526 29.250 29.762 0.023 0.000 1.536 64 H HN 1.184 nan 8.280 nan 0.000 0.529 65 G N 0.151 108.939 108.800 -0.021 0.000 2.829 65 G HA2 -0.208 3.753 3.960 0.001 0.000 0.628 65 G HA3 -0.208 3.753 3.960 0.001 0.000 0.628 65 G C -0.688 174.270 174.900 0.096 0.000 1.412 65 G CA -0.406 44.664 45.100 -0.050 0.000 0.864 65 G HN 0.447 nan 8.290 nan 0.000 0.544 66 V N 1.876 121.797 119.914 0.013 0.000 2.455 66 V HA 0.634 4.755 4.120 0.001 0.000 0.273 66 V C 1.236 177.345 176.094 0.026 0.000 1.045 66 V CA 1.481 63.799 62.300 0.031 0.000 0.976 66 V CB 0.160 31.963 31.823 -0.033 0.000 0.993 66 V HN 2.693 nan 8.190 nan 0.000 0.475 67 G N 3.889 112.714 108.800 0.042 0.000 2.674 67 G HA2 -0.045 3.916 3.960 0.001 0.000 0.686 67 G HA3 -0.045 3.916 3.960 0.001 0.000 0.686 67 G C 0.473 175.361 174.900 -0.020 0.000 1.195 67 G CA -0.090 45.021 45.100 0.018 0.000 0.776 67 G HN 1.137 nan 8.290 nan 0.000 0.654 68 S N 0.283 115.976 115.700 -0.012 0.000 2.368 68 S HA 0.089 4.560 4.470 0.001 0.000 0.225 68 S C 2.722 177.283 174.600 -0.064 0.000 1.030 68 S CA 2.119 60.300 58.200 -0.031 0.000 0.999 68 S CB -0.379 62.833 63.200 0.018 0.000 0.844 68 S HN 2.235 nan 8.310 nan 0.000 0.459 69 A N 1.960 124.757 122.820 -0.037 0.000 1.898 69 A HA 0.260 4.581 4.320 0.001 0.000 0.216 69 A C 2.396 179.934 177.584 -0.076 0.000 1.181 69 A CA 1.489 53.498 52.037 -0.046 0.000 0.620 69 A CB -1.687 17.302 19.000 -0.018 0.000 0.819 69 A HN 0.640 nan 8.150 nan 0.000 0.442 70 G N -0.345 108.421 108.800 -0.056 0.000 2.402 70 G HA2 -0.286 3.675 3.960 0.001 0.000 0.216 70 G HA3 -0.286 3.675 3.960 0.001 0.000 0.216 70 G C 1.789 176.650 174.900 -0.064 0.000 1.162 70 G CA 1.553 46.643 45.100 -0.016 0.000 0.777 70 G HN 0.958 nan 8.290 nan 0.000 0.539 71 C N 0.228 119.387 119.300 -0.234 0.000 2.446 71 C HA 0.473 4.934 4.460 0.001 0.000 0.279 71 C C 3.174 177.589 174.990 -0.959 0.000 1.366 71 C CA 0.702 59.317 59.018 -0.671 0.000 1.763 71 C CB -0.984 26.157 27.740 -0.999 0.000 1.929 71 C HN 0.479 nan 8.230 nan 0.000 0.509 72 A N 1.162 123.697 122.820 -0.475 0.000 1.933 72 A HA 0.013 4.334 4.320 0.001 0.000 0.218 72 A C 2.434 179.876 177.584 -0.237 0.000 1.175 72 A CA 2.072 53.949 52.037 -0.266 0.000 0.628 72 A CB -0.868 18.071 19.000 -0.102 0.000 0.814 72 A HN 0.510 nan 8.150 nan 0.000 0.444 73 V N -0.940 118.810 119.914 -0.274 0.000 2.343 73 V HA -0.320 3.801 4.120 0.001 0.000 0.247 73 V C 2.714 178.593 176.094 -0.358 0.000 1.051 73 V CA 2.008 64.110 62.300 -0.331 0.000 1.036 73 V CB -0.995 30.536 31.823 -0.487 0.000 0.654 73 V HN 0.830 nan 8.190 nan 0.000 0.451 74 C N -0.134 118.908 119.300 -0.430 0.000 2.436 74 C HA -0.195 4.265 4.460 0.001 0.000 0.277 74 C C 2.587 177.561 174.990 -0.028 0.000 1.241 74 C CA 1.191 60.012 59.018 -0.328 0.000 1.721 74 C CB -1.280 26.330 27.740 -0.217 0.000 2.043 74 C HN 0.589 nan 8.230 nan 0.000 0.472 75 F N 0.695 120.608 119.950 -0.061 0.000 2.171 75 F HA -0.095 4.433 4.527 0.001 0.000 0.300 75 F C 2.731 178.501 175.800 -0.051 0.000 1.090 75 F CA 1.075 59.047 58.000 -0.046 0.000 1.293 75 F CB -0.417 38.552 39.000 -0.051 0.000 1.013 75 F HN 0.284 nan 8.300 nan 0.000 0.486 76 E N 0.803 121.068 120.200 0.107 0.000 2.072 76 E HA -0.179 4.172 4.350 0.001 0.000 0.191 76 E C 1.935 178.550 176.600 0.025 0.000 0.985 76 E CA 1.065 57.492 56.400 0.044 0.000 0.801 76 E CB -0.381 29.318 29.700 -0.002 0.000 0.750 76 E HN 0.566 nan 8.360 nan 0.000 0.452 77 E N 0.590 120.791 120.200 0.000 0.000 2.110 77 E HA -0.124 4.227 4.350 0.001 0.000 0.193 77 E C 2.341 178.952 176.600 0.020 0.000 0.988 77 E CA 0.589 56.989 56.400 0.000 0.000 0.804 77 E CB -0.077 29.606 29.700 -0.029 0.000 0.745 77 E HN 0.189 nan 8.360 nan 0.000 0.458 78 L N 0.173 121.424 121.223 0.045 0.000 2.027 78 L HA -0.204 4.137 4.340 0.001 0.000 0.206 78 L C 2.601 179.487 176.870 0.027 0.000 1.074 78 L CA 0.887 55.755 54.840 0.047 0.000 0.745 78 L CB -0.417 41.692 42.059 0.083 0.000 0.898 78 L HN 0.281 nan 8.230 nan 0.000 0.433 79 C N -0.682 118.639 119.300 0.034 0.000 2.446 79 C HA -0.099 4.362 4.460 0.001 0.000 0.279 79 C C 2.602 177.599 174.990 0.011 0.000 1.366 79 C CA 0.359 59.385 59.018 0.014 0.000 1.763 79 C CB -0.765 26.985 27.740 0.017 0.000 1.929 79 C HN 0.517 nan 8.230 nan 0.000 0.509 80 Q N 0.408 120.217 119.800 0.015 0.000 2.403 80 Q HA 0.073 4.414 4.340 0.001 0.000 0.203 80 Q C 0.537 176.543 176.000 0.010 0.000 0.932 80 Q CA 0.517 56.327 55.803 0.011 0.000 0.945 80 Q CB 0.034 28.777 28.738 0.010 0.000 1.045 80 Q HN 0.690 nan 8.270 nan 0.000 0.511 81 N N -0.969 117.737 118.700 0.010 0.000 2.305 81 N HA 0.136 4.877 4.740 0.001 0.000 0.248 81 N C 0.265 175.779 175.510 0.007 0.000 1.290 81 N CA 0.636 53.692 53.050 0.010 0.000 0.873 81 N CB 1.957 40.451 38.487 0.012 0.000 1.261 81 N HN 0.287 nan 8.380 nan 0.000 0.504 82 G N 0.314 109.115 108.800 0.002 0.000 2.192 82 G HA2 -0.184 3.776 3.960 0.001 0.000 0.193 82 G HA3 -0.184 3.776 3.960 0.001 0.000 0.193 82 G C 0.260 175.138 174.900 -0.037 0.000 0.999 82 G CA -0.113 44.983 45.100 -0.007 0.000 0.659 82 G HN 0.490 nan 8.290 nan 0.000 0.503 83 A N 0.272 123.071 122.820 -0.036 0.000 2.511 83 A HA 0.600 4.921 4.320 0.001 0.000 0.242 83 A C 1.299 178.828 177.584 -0.093 0.000 1.069 83 A CA 1.071 53.067 52.037 -0.068 0.000 0.763 83 A CB 0.409 19.384 19.000 -0.041 0.000 1.001 83 A HN 0.192 nan 8.150 nan 0.000 0.498 84 K N 0.891 121.191 120.400 -0.167 0.000 2.436 84 K HA 0.262 4.583 4.320 0.001 0.000 0.198 84 K C -0.534 175.993 176.600 -0.121 0.000 1.174 84 K CA 0.605 56.797 56.287 -0.158 0.000 0.951 84 K CB 0.873 33.171 32.500 -0.336 0.000 1.040 84 K HN 0.474 nan 8.250 nan 0.000 0.536 85 V N 2.334 122.160 119.914 -0.148 0.000 2.733 85 V HA 0.475 4.596 4.120 0.001 0.000 0.306 85 V C -0.860 175.162 176.094 -0.120 0.000 1.084 85 V CA -0.765 61.466 62.300 -0.115 0.000 0.905 85 V CB 2.441 34.196 31.823 -0.114 0.000 1.010 85 V HN 0.001 nan 8.190 nan 0.000 0.424 86 I N 5.447 125.942 120.570 -0.125 0.000 2.478 86 I HA 0.517 4.688 4.170 0.001 0.000 0.287 86 I C -0.897 175.132 176.117 -0.146 0.000 1.042 86 I CA -0.332 60.883 61.300 -0.143 0.000 1.067 86 I CB 2.149 40.025 38.000 -0.208 0.000 1.233 86 I HN 0.429 nan 8.210 nan 0.000 0.431 87 I N 5.774 126.273 120.570 -0.118 0.000 2.354 87 I HA 0.399 4.570 4.170 0.001 0.000 0.292 87 I C 0.180 176.263 176.117 -0.055 0.000 0.989 87 I CA -0.588 60.654 61.300 -0.096 0.000 1.188 87 I CB 1.599 39.536 38.000 -0.105 0.000 1.342 87 I HN 0.532 nan 8.210 nan 0.000 0.457 88 R N 5.699 126.177 120.500 -0.037 0.000 2.221 88 R HA 0.661 5.002 4.340 0.001 0.000 0.327 88 R C -0.796 175.530 176.300 0.043 0.000 1.033 88 R CA -0.350 55.780 56.100 0.050 0.000 0.887 88 R CB 1.046 31.391 30.300 0.075 0.000 1.057 88 R HN 0.741 nan 8.270 nan 0.000 0.455 89 A N 3.629 126.479 122.820 0.051 0.000 2.277 89 A HA 0.639 4.960 4.320 0.001 0.000 0.318 89 A C -0.357 177.251 177.584 0.039 0.000 1.339 89 A CA -0.309 51.743 52.037 0.024 0.000 0.875 89 A CB 1.322 20.317 19.000 -0.009 0.000 1.158 89 A HN 0.898 nan 8.150 nan 0.000 0.514 90 G N 0.527 109.357 108.800 0.050 0.000 3.022 90 G HA2 0.696 4.657 3.960 0.001 0.000 0.284 90 G HA3 0.696 4.657 3.960 0.001 0.000 0.284 90 G C -0.334 174.594 174.900 0.047 0.000 1.375 90 G CA 0.094 45.233 45.100 0.065 0.000 0.902 90 G HN 1.328 nan 8.290 nan 0.000 0.538 91 S N -2.321 113.416 115.700 0.061 0.000 2.648 91 S HA 0.806 5.276 4.470 0.001 0.000 0.305 91 S C -0.139 174.514 174.600 0.089 0.000 1.094 91 S CA -0.233 58.002 58.200 0.058 0.000 0.983 91 S CB 1.117 64.349 63.200 0.053 0.000 1.101 91 S HN 1.992 nan 8.310 nan 0.000 0.514 92 C N -0.910 118.441 119.300 0.086 0.000 3.321 92 C HA 0.964 5.425 4.460 0.001 0.000 0.329 92 C C 0.287 175.332 174.990 0.091 0.000 1.394 92 C CA -0.324 58.746 59.018 0.086 0.000 1.291 92 C CB 0.736 28.504 27.740 0.047 0.000 1.606 92 C HN 1.275 nan 8.230 nan 0.000 0.463 93 G N 0.510 109.346 108.800 0.060 0.000 2.410 93 G HA2 0.582 4.543 3.960 0.001 0.000 0.330 93 G HA3 0.582 4.543 3.960 0.001 0.000 0.330 93 G C -0.517 174.338 174.900 -0.075 0.000 1.142 93 G CA -0.094 45.017 45.100 0.017 0.000 0.902 93 G HN 1.388 nan 8.290 nan 0.000 0.491 94 S N 0.242 115.886 115.700 -0.093 0.000 2.523 94 S HA 0.256 4.727 4.470 0.001 0.000 0.275 94 S C 1.041 175.536 174.600 -0.175 0.000 1.281 94 S CA -0.732 57.397 58.200 -0.117 0.000 1.050 94 S CB 0.462 63.604 63.200 -0.097 0.000 0.937 94 S HN 0.409 nan 8.310 nan 0.000 0.492 95 L N 3.830 124.984 121.223 -0.114 0.000 2.667 95 L HA 0.305 4.646 4.340 0.001 0.000 0.232 95 L C 0.356 177.304 176.870 0.130 0.000 1.138 95 L CA 0.031 54.862 54.840 -0.015 0.000 0.921 95 L CB 0.023 42.097 42.059 0.025 0.000 1.180 95 L HN 0.569 nan 8.230 nan 0.000 0.487 96 Q N 0.345 120.159 119.800 0.023 0.000 3.075 96 Q HA 0.229 4.569 4.340 0.001 0.000 0.318 96 Q C -1.917 174.071 176.000 -0.020 0.000 0.907 96 Q CA -1.390 54.419 55.803 0.009 0.000 0.882 96 Q CB 1.209 29.916 28.738 -0.051 0.000 1.386 96 Q HN 0.061 nan 8.270 nan 0.000 0.408 97 P HA -0.129 nan 4.420 nan 0.000 0.222 97 P C 0.408 177.710 177.300 0.004 0.000 1.147 97 P CA 0.940 64.052 63.100 0.020 0.000 0.790 97 P CB 0.546 32.291 31.700 0.075 0.000 0.780 98 D N -0.858 119.546 120.400 0.006 0.000 2.269 98 D HA -0.056 4.585 4.640 0.001 0.000 0.208 98 D C 1.749 178.050 176.300 0.002 0.000 0.963 98 D CA 0.745 54.750 54.000 0.008 0.000 0.864 98 D CB -0.006 40.801 40.800 0.013 0.000 0.936 98 D HN 0.209 nan 8.370 nan 0.000 0.505 99 L N -0.722 120.477 121.223 -0.040 0.000 2.600 99 L HA 0.306 4.647 4.340 0.001 0.000 0.213 99 L C 0.103 176.837 176.870 -0.226 0.000 1.045 99 L CA 0.414 55.217 54.840 -0.061 0.000 0.863 99 L CB 0.642 42.663 42.059 -0.064 0.000 1.189 99 L HN -0.260 nan 8.230 nan 0.000 0.484 100 I N 2.258 122.624 120.570 -0.340 0.000 2.355 100 I HA 0.327 4.498 4.170 0.001 0.000 0.288 100 I C -0.548 175.455 176.117 -0.190 0.000 0.999 100 I CA -0.649 60.358 61.300 -0.487 0.000 1.163 100 I CB 1.044 38.675 38.000 -0.616 0.000 1.316 100 I HN 0.004 nan 8.210 nan 0.000 0.454 101 K N 5.268 125.609 120.400 -0.099 0.000 2.238 101 K HA 0.489 4.810 4.320 0.001 0.000 0.239 101 K C -0.262 176.333 176.600 -0.009 0.000 0.987 101 K CA -1.158 55.116 56.287 -0.021 0.000 0.857 101 K CB 1.380 33.893 32.500 0.021 0.000 1.154 101 K HN 0.479 nan 8.250 nan 0.000 0.439 102 R N -0.068 120.434 120.500 0.002 0.000 2.523 102 R HA 0.005 4.346 4.340 0.001 0.000 0.281 102 R C 0.842 177.133 176.300 -0.014 0.000 0.969 102 R CA 1.977 58.072 56.100 -0.009 0.000 1.093 102 R CB -0.390 29.902 30.300 -0.013 0.000 0.917 102 R HN 0.900 nan 8.270 nan 0.000 0.408 103 G N 2.803 111.583 108.800 -0.034 0.000 2.268 103 G HA2 -0.252 3.709 3.960 0.001 0.000 0.240 103 G HA3 -0.252 3.709 3.960 0.001 0.000 0.240 103 G C -0.238 174.652 174.900 -0.017 0.000 1.010 103 G CA 0.222 45.289 45.100 -0.054 0.000 0.618 103 G HN 0.675 nan 8.290 nan 0.000 0.516 104 D N 0.436 120.857 120.400 0.035 0.000 2.368 104 D HA 0.527 5.168 4.640 0.001 0.000 0.240 104 D C 0.774 177.133 176.300 0.098 0.000 1.169 104 D CA 0.317 54.385 54.000 0.114 0.000 0.906 104 D CB 0.934 41.853 40.800 0.198 0.000 1.187 104 D HN 0.368 nan 8.370 nan 0.000 0.435 105 I N 0.645 121.305 120.570 0.150 0.000 2.433 105 I HA 0.219 4.390 4.170 0.001 0.000 0.292 105 I C -0.443 175.773 176.117 0.165 0.000 1.001 105 I CA -0.690 60.671 61.300 0.101 0.000 1.119 105 I CB 1.954 39.981 38.000 0.044 0.000 1.289 105 I HN 0.201 nan 8.210 nan 0.000 0.438 106 C N 7.654 127.024 119.300 0.118 0.000 2.379 106 C HA 0.622 5.083 4.460 0.001 0.000 0.323 106 C C -0.221 174.816 174.990 0.078 0.000 1.262 106 C CA -0.520 58.578 59.018 0.134 0.000 1.581 106 C CB 0.194 28.002 27.740 0.112 0.000 2.221 106 C HN 0.641 nan 8.230 nan 0.000 0.497 107 I N 5.574 126.183 120.570 0.066 0.000 2.312 107 I HA 0.353 4.524 4.170 0.001 0.000 0.290 107 I C -0.088 176.129 176.117 0.166 0.000 1.008 107 I CA -0.027 61.294 61.300 0.035 0.000 1.226 107 I CB 0.821 38.750 38.000 -0.118 0.000 1.371 107 I HN 0.568 nan 8.210 nan 0.000 0.468 108 C N 5.130 124.537 119.300 0.179 0.000 2.376 108 C HA 0.302 4.763 4.460 0.001 0.000 0.335 108 C C 1.412 176.516 174.990 0.189 0.000 1.229 108 C CA -0.690 58.436 59.018 0.180 0.000 1.867 108 C CB 1.096 28.885 27.740 0.082 0.000 2.319 108 C HN 0.825 nan 8.230 nan 0.000 0.515 109 N N 1.101 119.829 118.700 0.046 0.000 2.250 109 N HA 0.273 5.014 4.740 0.001 0.000 0.190 109 N C -0.156 175.277 175.510 -0.128 0.000 1.116 109 N CA 0.243 53.174 53.050 -0.198 0.000 0.881 109 N CB 0.628 38.728 38.487 -0.645 0.000 1.006 109 N HN 0.771 nan 8.380 nan 0.000 0.491 110 A N -0.511 122.267 122.820 -0.070 0.000 2.586 110 A HA 0.812 5.133 4.320 0.001 0.000 0.291 110 A C -1.852 175.700 177.584 -0.053 0.000 1.062 110 A CA -0.242 51.753 52.037 -0.069 0.000 0.666 110 A CB 0.996 19.943 19.000 -0.087 0.000 1.281 110 A HN 0.453 nan 8.150 nan 0.000 0.421 111 A N -0.302 122.482 122.820 -0.060 0.000 2.587 111 A HA 0.722 5.043 4.320 0.001 0.000 0.293 111 A C -1.082 176.445 177.584 -0.095 0.000 1.087 111 A CA -0.440 51.556 52.037 -0.068 0.000 0.692 111 A CB 1.129 20.105 19.000 -0.041 0.000 1.291 111 A HN 1.670 nan 8.150 nan 0.000 0.407 112 V N 1.687 121.508 119.914 -0.155 0.000 2.488 112 V HA 0.245 4.366 4.120 0.001 0.000 0.277 112 V C 0.705 176.742 176.094 -0.096 0.000 1.046 112 V CA -0.128 62.042 62.300 -0.216 0.000 0.986 112 V CB 0.909 32.402 31.823 -0.549 0.000 0.989 112 V HN 0.809 nan 8.190 nan 0.000 0.475 113 R N 3.078 123.572 120.500 -0.010 0.000 4.496 113 R HA 0.142 4.483 4.340 0.001 0.000 0.211 113 R C 0.498 176.921 176.300 0.204 0.000 1.738 113 R CA -0.044 56.108 56.100 0.087 0.000 1.528 113 R CB -0.046 30.287 30.300 0.055 0.000 1.414 113 R HN 0.706 nan 8.270 nan 0.000 0.812 114 E N 2.392 122.655 120.200 0.104 0.000 2.452 114 E HA -0.041 4.309 4.350 0.001 0.000 0.293 114 E C -0.374 176.287 176.600 0.101 0.000 1.535 114 E CA -0.239 56.227 56.400 0.111 0.000 1.816 114 E CB 0.005 29.763 29.700 0.096 0.000 1.494 114 E HN 0.390 nan 8.360 nan 0.000 0.464 115 D N -1.027 119.461 120.400 0.147 0.000 2.666 115 D HA 0.180 4.821 4.640 0.001 0.000 0.252 115 D C 0.727 177.114 176.300 0.146 0.000 1.143 115 D CA -0.682 53.393 54.000 0.124 0.000 1.096 115 D CB 0.866 41.733 40.800 0.113 0.000 1.260 115 D HN -0.006 nan 8.370 nan 0.000 0.633 116 R N -0.717 119.854 120.500 0.119 0.000 2.194 116 R HA 0.197 4.538 4.340 0.001 0.000 0.194 116 R C 1.894 178.283 176.300 0.149 0.000 0.985 116 R CA 0.658 56.825 56.100 0.113 0.000 1.104 116 R CB -0.873 29.452 30.300 0.043 0.000 1.092 116 R HN 0.283 nan 8.270 nan 0.000 0.555 117 V N 1.127 121.095 119.914 0.090 0.000 2.332 117 V HA -0.245 3.876 4.120 0.001 0.000 0.248 117 V C 1.911 178.029 176.094 0.040 0.000 1.055 117 V CA 2.670 65.001 62.300 0.051 0.000 1.038 117 V CB -0.483 31.350 31.823 0.017 0.000 0.651 117 V HN 0.664 nan 8.190 nan 0.000 0.450 118 S N -1.068 114.657 115.700 0.042 0.000 2.383 118 S HA -0.290 4.181 4.470 0.001 0.000 0.229 118 S C 1.888 176.415 174.600 -0.122 0.000 1.030 118 S CA 1.795 59.964 58.200 -0.052 0.000 1.002 118 S CB -0.874 62.276 63.200 -0.083 0.000 0.829 118 S HN 0.823 nan 8.310 nan 0.000 0.467 119 H N 1.072 120.140 119.070 -0.004 0.000 2.502 119 H HA 0.223 4.779 4.556 0.001 0.000 0.283 119 H C 1.906 177.212 175.328 -0.037 0.000 1.015 119 H CA 1.178 57.221 56.048 -0.008 0.000 1.298 119 H CB -0.075 29.699 29.762 0.021 0.000 1.411 119 H HN 0.420 nan 8.280 nan 0.000 0.556 120 L N 0.382 121.651 121.223 0.076 0.000 2.395 120 L HA -0.063 4.278 4.340 0.001 0.000 0.218 120 L C 2.038 178.878 176.870 -0.050 0.000 1.130 120 L CA 0.458 55.305 54.840 0.013 0.000 0.826 120 L CB -0.020 42.050 42.059 0.018 0.000 0.941 120 L HN 0.175 nan 8.230 nan 0.000 0.451 121 L N -1.235 119.937 121.223 -0.085 0.000 2.316 121 L HA 0.240 4.581 4.340 0.001 0.000 0.207 121 L C 0.128 176.853 176.870 -0.242 0.000 1.070 121 L CA 0.181 54.938 54.840 -0.137 0.000 0.820 121 L CB 0.721 42.709 42.059 -0.118 0.000 0.992 121 L HN 0.101 nan 8.230 nan 0.000 0.466 122 I N -2.144 118.256 120.570 -0.283 0.000 2.908 122 I HA 0.286 4.457 4.170 0.001 0.000 0.300 122 I C -0.519 175.404 176.117 -0.324 0.000 1.385 122 I CA -0.656 60.384 61.300 -0.433 0.000 1.004 122 I CB 1.469 39.121 38.000 -0.580 0.000 1.309 122 I HN -0.039 nan 8.210 nan 0.000 0.449 123 H N 4.593 123.623 119.070 -0.067 0.000 3.073 123 H HA 0.073 4.630 4.556 0.001 0.000 0.340 123 H C 1.163 176.517 175.328 0.043 0.000 1.054 123 H CA 0.987 57.049 56.048 0.023 0.000 1.372 123 H CB 0.374 30.163 29.762 0.044 0.000 1.314 123 H HN 0.856 nan 8.280 nan 0.000 0.603 124 G N 2.157 111.097 108.800 0.233 0.000 2.471 124 G HA2 -0.215 3.746 3.960 0.001 0.000 0.219 124 G HA3 -0.215 3.746 3.960 0.001 0.000 0.219 124 G C 1.091 176.089 174.900 0.163 0.000 1.125 124 G CA 0.322 45.529 45.100 0.178 0.000 0.775 124 G HN 0.522 nan 8.290 nan 0.000 0.548 125 D N -0.336 120.174 120.400 0.183 0.000 2.263 125 D HA -0.050 4.591 4.640 0.001 0.000 0.208 125 D C 0.659 177.046 176.300 0.145 0.000 0.971 125 D CA 0.068 54.153 54.000 0.142 0.000 0.867 125 D CB -0.128 40.746 40.800 0.123 0.000 0.929 125 D HN 0.276 nan 8.370 nan 0.000 0.492 126 F N 2.509 122.471 119.950 0.020 0.000 2.529 126 F HA 0.170 4.698 4.527 0.001 0.000 0.365 126 F C -1.808 173.973 175.800 -0.031 0.000 1.102 126 F CA -2.041 55.956 58.000 -0.005 0.000 1.271 126 F CB 0.544 39.533 39.000 -0.019 0.000 1.120 126 F HN -0.164 nan 8.300 nan 0.000 0.579 127 P HA 0.225 nan 4.420 nan 0.000 0.280 127 P C -1.559 175.658 177.300 -0.137 0.000 1.244 127 P CA -0.493 62.471 63.100 -0.226 0.000 0.784 127 P CB 1.256 32.784 31.700 -0.286 0.000 0.913 128 A N 3.343 126.132 122.820 -0.051 0.000 2.376 128 A HA 0.455 4.776 4.320 0.001 0.000 0.298 128 A C -0.234 177.314 177.584 -0.061 0.000 1.271 128 A CA -0.364 51.658 52.037 -0.025 0.000 0.926 128 A CB -0.298 18.693 19.000 -0.016 0.000 1.141 128 A HN 0.468 nan 8.150 nan 0.000 0.539 129 V N 3.034 122.909 119.914 -0.066 0.000 2.841 129 V HA 0.798 4.919 4.120 0.001 0.000 0.310 129 V C 0.545 176.604 176.094 -0.057 0.000 1.090 129 V CA 0.235 62.486 62.300 -0.082 0.000 0.930 129 V CB 2.098 33.852 31.823 -0.116 0.000 1.014 129 V HN 1.127 nan 8.190 nan 0.000 0.425 130 G N 2.960 111.723 108.800 -0.061 0.000 2.522 130 G HA2 0.431 4.392 3.960 0.001 0.000 0.304 130 G HA3 0.431 4.392 3.960 0.001 0.000 0.304 130 G C -0.810 174.078 174.900 -0.020 0.000 1.210 130 G CA -0.425 44.652 45.100 -0.039 0.000 0.960 130 G HN 0.883 nan 8.290 nan 0.000 0.497 131 D N -1.127 119.274 120.400 0.001 0.000 2.304 131 D HA 0.169 4.809 4.640 0.001 0.000 0.250 131 D C 1.077 177.418 176.300 0.069 0.000 1.107 131 D CA -0.554 53.469 54.000 0.038 0.000 0.885 131 D CB 0.660 41.476 40.800 0.028 0.000 1.192 131 D HN 0.109 nan 8.370 nan 0.000 0.436 132 F N 3.207 123.157 119.950 -0.000 0.000 2.065 132 F HA -0.215 4.313 4.527 0.001 0.000 0.298 132 F C 1.605 177.461 175.800 0.094 0.000 1.112 132 F CA 1.776 59.797 58.000 0.036 0.000 1.212 132 F CB -0.159 38.850 39.000 0.014 0.000 0.975 132 F HN 0.452 nan 8.300 nan 0.000 0.476 133 D N -0.005 120.358 120.400 -0.063 0.000 2.144 133 D HA -0.154 4.486 4.640 0.001 0.000 0.199 133 D C 2.548 178.731 176.300 -0.195 0.000 0.984 133 D CA 1.594 55.499 54.000 -0.158 0.000 0.834 133 D CB -0.598 40.219 40.800 0.028 0.000 0.955 133 D HN 0.265 nan 8.370 nan 0.000 0.465 134 V N 0.497 120.349 119.914 -0.102 0.000 2.295 134 V HA -0.270 3.851 4.120 0.001 0.000 0.246 134 V C 2.199 178.235 176.094 -0.096 0.000 1.049 134 V CA 1.453 63.702 62.300 -0.084 0.000 1.024 134 V CB -0.699 31.096 31.823 -0.047 0.000 0.648 134 V HN 0.178 nan 8.190 nan 0.000 0.447 135 Y N 1.467 121.627 120.300 -0.233 0.000 2.128 135 Y HA -0.302 4.248 4.550 0.001 0.000 0.284 135 Y C 2.360 178.091 175.900 -0.281 0.000 1.154 135 Y CA 2.306 60.275 58.100 -0.220 0.000 1.149 135 Y CB -0.459 37.882 38.460 -0.199 0.000 0.976 135 Y HN 0.385 nan 8.280 nan 0.000 0.505 136 D N -1.143 119.019 120.400 -0.397 0.000 2.117 136 D HA -0.155 4.486 4.640 0.001 0.000 0.197 136 D C 2.007 178.130 176.300 -0.296 0.000 0.987 136 D CA 2.008 55.736 54.000 -0.454 0.000 0.829 136 D CB -0.191 40.180 40.800 -0.715 0.000 0.961 136 D HN 0.420 nan 8.370 nan 0.000 0.460 137 T N 0.110 114.520 114.554 -0.239 0.000 2.737 137 T HA -0.087 4.263 4.350 0.001 0.000 0.265 137 T C 2.115 176.719 174.700 -0.160 0.000 1.038 137 T CA 0.774 62.778 62.100 -0.159 0.000 1.144 137 T CB -0.332 68.463 68.868 -0.122 0.000 0.866 137 T HN 0.132 nan 8.240 nan 0.000 0.434 138 L N 1.331 122.441 121.223 -0.188 0.000 1.990 138 L HA -0.183 4.158 4.340 0.001 0.000 0.213 138 L C 2.658 179.405 176.870 -0.205 0.000 1.072 138 L CA 1.221 55.953 54.840 -0.182 0.000 0.755 138 L CB -0.661 41.290 42.059 -0.181 0.000 0.889 138 L HN 0.239 nan 8.230 nan 0.000 0.432 139 N N 0.055 118.575 118.700 -0.300 0.000 2.120 139 N HA -0.176 4.564 4.740 0.001 0.000 0.188 139 N C 1.803 177.213 175.510 -0.167 0.000 1.024 139 N CA 1.306 54.196 53.050 -0.268 0.000 0.852 139 N CB -0.150 38.120 38.487 -0.362 0.000 1.003 139 N HN 0.387 nan 8.380 nan 0.000 0.424 140 K N 0.356 120.668 120.400 -0.148 0.000 2.057 140 K HA 0.008 4.328 4.320 0.001 0.000 0.206 140 K C 2.296 178.852 176.600 -0.073 0.000 1.050 140 K CA 0.918 57.148 56.287 -0.094 0.000 0.935 140 K CB -0.113 32.340 32.500 -0.078 0.000 0.715 140 K HN 0.165 nan 8.250 nan 0.000 0.439 141 C N 0.605 119.859 119.300 -0.077 0.000 2.429 141 C HA -0.100 4.361 4.460 0.001 0.000 0.277 141 C C 2.893 177.856 174.990 -0.045 0.000 1.262 141 C CA 0.856 59.845 59.018 -0.049 0.000 1.733 141 C CB -0.901 26.812 27.740 -0.045 0.000 2.010 141 C HN 0.553 nan 8.230 nan 0.000 0.483 142 A N -0.420 122.360 122.820 -0.067 0.000 1.883 142 A HA -0.255 4.066 4.320 0.001 0.000 0.217 142 A C 2.229 179.782 177.584 -0.053 0.000 1.186 142 A CA 1.796 53.797 52.037 -0.061 0.000 0.624 142 A CB -0.720 18.230 19.000 -0.084 0.000 0.822 142 A HN 0.636 nan 8.150 nan 0.000 0.444 143 Q N -0.241 119.522 119.800 -0.062 0.000 2.061 143 Q HA -0.219 4.122 4.340 0.001 0.000 0.204 143 Q C 1.965 177.945 176.000 -0.033 0.000 0.984 143 Q CA 2.118 57.891 55.803 -0.051 0.000 0.846 143 Q CB -0.305 28.401 28.738 -0.054 0.000 0.902 143 Q HN 0.818 nan 8.270 nan 0.000 0.421 144 E N -0.060 120.123 120.200 -0.028 0.000 2.110 144 E HA -0.134 4.217 4.350 0.001 0.000 0.193 144 E C 1.876 178.472 176.600 -0.007 0.000 0.988 144 E CA 0.686 57.076 56.400 -0.015 0.000 0.804 144 E CB -0.019 29.674 29.700 -0.011 0.000 0.745 144 E HN 0.311 nan 8.360 nan 0.000 0.458 145 L N 1.013 122.232 121.223 -0.007 0.000 2.599 145 L HA 0.028 4.369 4.340 0.001 0.000 0.230 145 L C -0.102 176.767 176.870 -0.001 0.000 1.141 145 L CA -0.166 54.676 54.840 0.003 0.000 0.877 145 L CB -0.345 41.719 42.059 0.010 0.000 1.009 145 L HN 0.113 nan 8.230 nan 0.000 0.447 146 N N 0.283 118.976 118.700 -0.012 0.000 2.705 146 N HA -0.152 4.589 4.740 0.001 0.000 0.255 146 N C -0.697 174.805 175.510 -0.014 0.000 1.008 146 N CA 0.416 53.457 53.050 -0.015 0.000 0.742 146 N CB -1.394 37.087 38.487 -0.010 0.000 0.906 146 N HN 0.065 nan 8.380 nan 0.000 0.541 147 V N 0.923 120.824 119.914 -0.022 0.000 2.350 147 V HA 0.318 4.439 4.120 0.001 0.000 0.285 147 V C -1.846 174.219 176.094 -0.047 0.000 1.014 147 V CA -1.428 60.861 62.300 -0.019 0.000 0.831 147 V CB 1.833 33.650 31.823 -0.010 0.000 1.000 147 V HN -0.015 nan 8.190 nan 0.000 0.433 148 P HA 0.257 nan 4.420 nan 0.000 0.268 148 P C -0.631 176.587 177.300 -0.138 0.000 1.204 148 P CA 0.183 63.210 63.100 -0.120 0.000 0.768 148 P CB 0.822 32.448 31.700 -0.123 0.000 0.842 149 V N 0.336 120.127 119.914 -0.205 0.000 3.040 149 V HA 0.634 4.754 4.120 0.001 0.000 0.312 149 V C -0.758 175.141 176.094 -0.324 0.000 1.115 149 V CA -0.993 61.212 62.300 -0.159 0.000 0.998 149 V CB 1.629 33.405 31.823 -0.078 0.000 1.042 149 V HN 0.175 nan 8.190 nan 0.000 0.433 150 F N 1.281 121.228 119.950 -0.006 0.000 2.411 150 F HA 0.653 5.181 4.527 0.001 0.000 0.324 150 F C 0.697 176.507 175.800 0.016 0.000 1.086 150 F CA -0.472 57.533 58.000 0.009 0.000 1.028 150 F CB 1.277 40.288 39.000 0.019 0.000 1.284 150 F HN 0.557 nan 8.300 nan 0.000 0.501 151 N N -0.103 118.745 118.700 0.246 0.000 2.225 151 N HA 0.724 5.464 4.740 0.001 0.000 0.298 151 N C -0.493 175.141 175.510 0.206 0.000 1.076 151 N CA -0.451 52.728 53.050 0.215 0.000 0.792 151 N CB 2.206 40.828 38.487 0.225 0.000 1.498 151 N HN 0.850 nan 8.380 nan 0.000 0.474 152 G N 0.149 109.056 108.800 0.179 0.000 2.320 152 G HA2 0.280 4.241 3.960 0.001 0.000 0.296 152 G HA3 0.280 4.241 3.960 0.001 0.000 0.296 152 G C -1.490 173.451 174.900 0.068 0.000 1.306 152 G CA -0.789 44.377 45.100 0.110 0.000 0.836 152 G HN 0.387 nan 8.290 nan 0.000 0.517 153 I N 1.194 121.782 120.570 0.029 0.000 2.474 153 I HA 0.417 4.588 4.170 0.001 0.000 0.287 153 I C 0.814 176.922 176.117 -0.015 0.000 1.048 153 I CA -0.222 61.074 61.300 -0.007 0.000 1.383 153 I CB 1.698 39.681 38.000 -0.029 0.000 1.412 153 I HN 0.361 nan 8.210 nan 0.000 0.531 154 S N 5.126 120.811 115.700 -0.026 0.000 2.508 154 S HA 0.394 4.865 4.470 0.001 0.000 0.284 154 S C -0.379 174.170 174.600 -0.086 0.000 1.192 154 S CA -0.711 57.468 58.200 -0.035 0.000 1.070 154 S CB 0.944 64.138 63.200 -0.009 0.000 1.004 154 S HN 0.308 nan 8.310 nan 0.000 0.493 155 V N 5.420 125.273 119.914 -0.103 0.000 2.427 155 V HA 0.229 4.350 4.120 0.001 0.000 0.268 155 V C 0.200 176.249 176.094 -0.074 0.000 1.046 155 V CA -0.174 62.031 62.300 -0.158 0.000 0.970 155 V CB 0.867 32.609 31.823 -0.135 0.000 1.001 155 V HN 0.911 nan 8.190 nan 0.000 0.476 156 S N 4.074 119.738 115.700 -0.061 0.000 2.415 156 S HA 0.344 4.815 4.470 0.001 0.000 0.313 156 S C 0.122 174.732 174.600 0.017 0.000 1.067 156 S CA -0.253 57.946 58.200 -0.002 0.000 1.099 156 S CB 0.975 64.183 63.200 0.014 0.000 0.991 156 S HN 0.776 nan 8.310 nan 0.000 0.491 157 S N 1.778 117.498 115.700 0.034 0.000 2.454 157 S HA 0.288 4.759 4.470 0.001 0.000 0.306 157 S C 0.282 174.924 174.600 0.069 0.000 1.100 157 S CA -0.764 57.468 58.200 0.053 0.000 1.087 157 S CB 0.871 64.100 63.200 0.048 0.000 1.019 157 S HN 0.514 nan 8.310 nan 0.000 0.480 158 D N 2.942 123.384 120.400 0.070 0.000 2.378 158 D HA 0.026 4.667 4.640 0.001 0.000 0.222 158 D C 0.334 176.688 176.300 0.090 0.000 0.980 158 D CA 0.895 54.939 54.000 0.073 0.000 0.907 158 D CB 0.003 40.840 40.800 0.061 0.000 0.899 158 D HN 0.508 nan 8.370 nan 0.000 0.527 159 M N 0.240 119.895 119.600 0.090 0.000 2.066 159 M HA 0.128 4.609 4.480 0.001 0.000 0.340 159 M C -0.139 176.232 176.300 0.118 0.000 1.053 159 M CA -0.569 54.795 55.300 0.107 0.000 0.983 159 M CB 1.144 33.794 32.600 0.082 0.000 1.520 159 M HN -0.071 nan 8.290 nan 0.000 0.428 160 Y N 4.903 125.203 120.300 0.001 0.000 2.301 160 Y HA 0.150 4.701 4.550 0.002 0.000 0.295 160 Y C -0.691 175.169 175.900 -0.067 0.000 1.119 160 Y CA 1.001 59.053 58.100 -0.080 0.000 1.162 160 Y CB 0.557 38.876 38.460 -0.235 0.000 1.046 160 Y HN 0.575 nan 8.280 nan 0.000 0.538 161 Y N 3.262 123.743 120.300 0.301 0.000 2.417 161 Y HA 0.351 4.902 4.550 0.001 0.000 0.336 161 Y C -2.022 173.949 175.900 0.118 0.000 0.961 161 Y CA -2.987 55.247 58.100 0.224 0.000 1.215 161 Y CB 0.318 38.905 38.460 0.212 0.000 1.120 161 Y HN 0.048 nan 8.280 nan 0.000 0.499 162 P HA 0.132 nan 4.420 nan 0.000 0.276 162 P C -0.782 176.588 177.300 0.117 0.000 1.244 162 P CA -0.373 62.796 63.100 0.115 0.000 0.801 162 P CB 1.274 33.002 31.700 0.046 0.000 1.006 163 N N 0.489 119.236 118.700 0.079 0.000 2.725 163 N HA 0.220 4.960 4.740 0.001 0.000 0.312 163 N C -0.040 175.494 175.510 0.041 0.000 1.295 163 N CA -0.666 52.419 53.050 0.059 0.000 0.914 163 N CB 0.588 39.104 38.487 0.049 0.000 1.177 163 N HN 0.221 nan 8.380 nan 0.000 0.601 164 K N -0.454 119.964 120.400 0.030 0.000 2.440 164 K HA 0.409 4.730 4.320 0.001 0.000 0.206 164 K C 0.603 177.212 176.600 0.014 0.000 1.025 164 K CA -0.010 56.289 56.287 0.021 0.000 1.135 164 K CB 0.066 32.577 32.500 0.018 0.000 0.856 164 K HN 0.440 nan 8.250 nan 0.000 0.502 165 I N 0.313 120.892 120.570 0.016 0.000 2.681 165 I HA 0.051 4.221 4.170 0.001 0.000 0.247 165 I C 0.539 176.660 176.117 0.007 0.000 1.091 165 I CA 0.188 61.495 61.300 0.010 0.000 1.442 165 I CB 0.321 38.328 38.000 0.012 0.000 1.219 165 I HN 0.007 nan 8.210 nan 0.000 0.451 166 I N 3.632 124.208 120.570 0.011 0.000 2.321 166 I HA 0.276 4.447 4.170 0.001 0.000 0.291 166 I C -2.191 173.929 176.117 0.005 0.000 0.998 166 I CA -2.242 59.061 61.300 0.006 0.000 1.227 166 I CB 0.144 38.150 38.000 0.010 0.000 1.368 166 I HN -0.086 nan 8.210 nan 0.000 0.466 167 P HA 0.018 nan 4.420 nan 0.000 0.265 167 P C 0.128 177.423 177.300 -0.008 0.000 1.193 167 P CA 0.024 63.118 63.100 -0.010 0.000 0.765 167 P CB 0.582 32.267 31.700 -0.026 0.000 0.823 168 S N 2.364 118.063 115.700 -0.000 0.000 2.568 168 S HA 0.039 4.510 4.470 0.001 0.000 0.282 168 S C 1.163 175.756 174.600 -0.011 0.000 1.338 168 S CA -0.257 57.947 58.200 0.006 0.000 1.045 168 S CB 0.135 63.339 63.200 0.007 0.000 0.873 168 S HN 0.307 nan 8.310 nan 0.000 0.516 169 R N 3.078 123.573 120.500 -0.008 0.000 2.310 169 R HA 0.219 4.560 4.340 0.001 0.000 0.202 169 R C 1.618 177.882 176.300 -0.060 0.000 0.933 169 R CA 0.119 56.149 56.100 -0.118 0.000 1.054 169 R CB -0.191 29.995 30.300 -0.189 0.000 0.985 169 R HN 0.648 nan 8.270 nan 0.000 0.489 170 L N 0.396 121.679 121.223 0.100 0.000 2.046 170 L HA -0.204 4.137 4.340 0.001 0.000 0.208 170 L C 2.446 179.505 176.870 0.314 0.000 1.077 170 L CA 1.521 56.494 54.840 0.221 0.000 0.747 170 L CB -0.339 41.786 42.059 0.110 0.000 0.896 170 L HN 0.300 nan 8.230 nan 0.000 0.432 171 E N 0.249 120.559 120.200 0.183 0.000 2.077 171 E HA -0.244 4.106 4.350 0.001 0.000 0.193 171 E C 1.677 178.247 176.600 -0.050 0.000 0.989 171 E CA 1.398 57.777 56.400 -0.035 0.000 0.800 171 E CB 0.140 29.715 29.700 -0.208 0.000 0.746 171 E HN 0.381 nan 8.360 nan 0.000 0.452 172 D N -0.158 120.174 120.400 -0.114 0.000 2.126 172 D HA -0.211 4.430 4.640 0.001 0.000 0.190 172 D C 1.712 177.951 176.300 -0.101 0.000 1.001 172 D CA 1.399 55.288 54.000 -0.185 0.000 0.841 172 D CB -0.515 40.057 40.800 -0.379 0.000 0.949 172 D HN 0.418 nan 8.370 nan 0.000 0.446 173 Y N 0.224 120.548 120.300 0.039 0.000 2.373 173 Y HA -0.104 4.447 4.550 0.001 0.000 0.293 173 Y C 2.759 178.688 175.900 0.049 0.000 1.129 173 Y CA 0.676 58.800 58.100 0.039 0.000 1.226 173 Y CB -0.003 38.478 38.460 0.036 0.000 1.000 173 Y HN -0.090 nan 8.280 nan 0.000 0.549 174 S N 0.532 116.364 115.700 0.220 0.000 2.368 174 S HA -0.193 4.277 4.470 0.001 0.000 0.225 174 S C 1.900 176.549 174.600 0.083 0.000 1.030 174 S CA 1.411 59.712 58.200 0.168 0.000 0.999 174 S CB -0.143 63.187 63.200 0.217 0.000 0.844 174 S HN 0.387 nan 8.310 nan 0.000 0.459 175 K N 0.703 121.127 120.400 0.040 0.000 2.209 175 K HA 0.054 4.375 4.320 0.001 0.000 0.204 175 K C 1.990 178.611 176.600 0.036 0.000 1.048 175 K CA 1.099 57.392 56.287 0.011 0.000 0.940 175 K CB -0.235 32.250 32.500 -0.025 0.000 0.729 175 K HN 0.424 nan 8.250 nan 0.000 0.451 176 A N 0.978 123.843 122.820 0.075 0.000 2.238 176 A HA -0.009 4.312 4.320 0.001 0.000 0.208 176 A C 0.141 177.775 177.584 0.083 0.000 1.177 176 A CA 0.209 52.301 52.037 0.091 0.000 0.804 176 A CB -0.020 19.076 19.000 0.160 0.000 0.823 176 A HN 0.378 nan 8.150 nan 0.000 0.482 177 N N -2.551 116.197 118.700 0.079 0.000 2.999 177 N HA -0.135 4.606 4.740 0.001 0.000 0.242 177 N C 0.221 175.766 175.510 0.058 0.000 1.016 177 N CA 0.837 53.923 53.050 0.060 0.000 0.894 177 N CB -1.913 36.603 38.487 0.048 0.000 1.113 177 N HN 0.758 nan 8.380 nan 0.000 0.555 178 A N 0.252 123.115 122.820 0.071 0.000 2.531 178 A HA 0.576 4.896 4.320 0.001 0.000 0.236 178 A C 1.443 179.049 177.584 0.036 0.000 1.062 178 A CA 0.877 52.939 52.037 0.043 0.000 0.760 178 A CB 0.387 19.409 19.000 0.036 0.000 0.995 178 A HN 0.430 nan 8.150 nan 0.000 0.501 179 A N 2.150 124.978 122.820 0.013 0.000 1.924 179 A HA 0.440 4.760 4.320 0.001 0.000 0.211 179 A C 0.993 178.555 177.584 -0.037 0.000 1.198 179 A CA 1.562 53.593 52.037 -0.009 0.000 0.657 179 A CB -0.574 18.430 19.000 0.006 0.000 0.852 179 A HN 2.048 nan 8.150 nan 0.000 0.454 180 V N -4.118 115.777 119.914 -0.030 0.000 3.182 180 V HA 0.820 4.940 4.120 0.001 0.000 0.308 180 V C -0.783 175.281 176.094 -0.050 0.000 1.240 180 V CA -0.678 61.593 62.300 -0.047 0.000 1.063 180 V CB 1.337 33.144 31.823 -0.026 0.000 1.076 180 V HN 0.544 nan 8.190 nan 0.000 0.446 181 V N 1.712 121.591 119.914 -0.059 0.000 2.638 181 V HA 0.960 5.080 4.120 0.001 0.000 0.306 181 V C -0.588 175.507 176.094 0.002 0.000 1.052 181 V CA 0.467 62.736 62.300 -0.052 0.000 0.885 181 V CB 1.639 33.392 31.823 -0.117 0.000 0.999 181 V HN 1.435 nan 8.190 nan 0.000 0.424 182 E N 5.555 125.771 120.200 0.027 0.000 2.245 182 E HA 0.546 4.897 4.350 0.001 0.000 0.199 182 E C -0.318 176.330 176.600 0.081 0.000 0.951 182 E CA -0.594 55.853 56.400 0.079 0.000 0.866 182 E CB 1.111 30.865 29.700 0.090 0.000 2.026 182 E HN 0.404 nan 8.360 nan 0.000 0.436 183 M N -0.789 118.871 119.600 0.100 0.000 2.268 183 M HA 0.338 4.819 4.480 0.001 0.000 0.355 183 M C -0.054 176.288 176.300 0.070 0.000 0.938 183 M CA 0.334 55.689 55.300 0.092 0.000 1.025 183 M CB 0.761 33.429 32.600 0.114 0.000 1.773 183 M HN 0.480 nan 8.290 nan 0.000 0.613 184 E N -0.365 119.878 120.200 0.072 0.000 2.576 184 E HA 0.120 4.471 4.350 0.001 0.000 0.214 184 E C 1.251 177.904 176.600 0.088 0.000 0.859 184 E CA -0.037 56.396 56.400 0.055 0.000 1.399 184 E CB 0.440 30.126 29.700 -0.022 0.000 1.374 184 E HN 0.097 nan 8.360 nan 0.000 0.718 185 L N 1.478 122.739 121.223 0.063 0.000 2.017 185 L HA -0.033 4.308 4.340 0.001 0.000 0.208 185 L C 2.143 179.024 176.870 0.018 0.000 1.073 185 L CA 2.227 57.087 54.840 0.033 0.000 0.745 185 L CB -0.721 41.352 42.059 0.023 0.000 0.894 185 L HN 0.163 nan 8.230 nan 0.000 0.432 186 A N -1.653 121.179 122.820 0.019 0.000 1.917 186 A HA -0.276 4.045 4.320 0.001 0.000 0.219 186 A C 2.287 179.892 177.584 0.035 0.000 1.182 186 A CA 2.585 54.630 52.037 0.014 0.000 0.633 186 A CB -1.292 17.713 19.000 0.008 0.000 0.819 186 A HN 0.536 nan 8.150 nan 0.000 0.448 187 T N -0.163 114.434 114.554 0.071 0.000 2.777 187 T HA -0.116 4.235 4.350 0.001 0.000 0.266 187 T C 1.840 176.634 174.700 0.157 0.000 1.040 187 T CA 1.417 63.583 62.100 0.111 0.000 1.141 187 T CB -0.386 68.555 68.868 0.122 0.000 0.868 187 T HN 0.352 nan 8.240 nan 0.000 0.444 188 L N 0.900 122.209 121.223 0.144 0.000 2.012 188 L HA -0.039 4.301 4.340 0.001 0.000 0.210 188 L C 2.327 179.118 176.870 -0.132 0.000 1.073 188 L CA 1.854 56.586 54.840 -0.179 0.000 0.748 188 L CB -0.628 41.110 42.059 -0.535 0.000 0.891 188 L HN 0.254 nan 8.230 nan 0.000 0.431 189 M N -1.947 117.613 119.600 -0.066 0.000 2.086 189 M HA -0.207 4.274 4.480 0.001 0.000 0.261 189 M C 2.096 178.403 176.300 0.012 0.000 1.067 189 M CA 1.778 57.055 55.300 -0.039 0.000 1.116 189 M CB -0.393 32.191 32.600 -0.027 0.000 1.348 189 M HN 0.169 nan 8.290 nan 0.000 0.407 190 V N 0.594 120.533 119.914 0.041 0.000 2.295 190 V HA -0.264 3.857 4.120 0.001 0.000 0.246 190 V C 2.183 178.304 176.094 0.045 0.000 1.049 190 V CA 1.782 64.133 62.300 0.084 0.000 1.024 190 V CB -0.553 31.304 31.823 0.057 0.000 0.648 190 V HN 0.433 nan 8.190 nan 0.000 0.447 191 I N 0.666 121.253 120.570 0.029 0.000 2.226 191 I HA -0.184 3.987 4.170 0.001 0.000 0.245 191 I C 2.591 178.711 176.117 0.005 0.000 1.100 191 I CA 1.705 63.019 61.300 0.023 0.000 1.374 191 I CB -0.936 37.111 38.000 0.079 0.000 1.057 191 I HN 0.417 nan 8.210 nan 0.000 0.413 192 G N 0.238 109.026 108.800 -0.019 0.000 2.446 192 G HA2 -0.238 3.722 3.960 0.001 0.000 0.217 192 G HA3 -0.238 3.722 3.960 0.001 0.000 0.217 192 G C 1.648 176.555 174.900 0.012 0.000 1.168 192 G CA 1.452 46.535 45.100 -0.028 0.000 0.771 192 G HN 0.287 nan 8.290 nan 0.000 0.551 193 T N 1.556 116.140 114.554 0.051 0.000 2.684 193 T HA -0.066 4.285 4.350 0.001 0.000 0.267 193 T C 2.422 177.171 174.700 0.083 0.000 1.036 193 T CA 1.079 63.242 62.100 0.105 0.000 1.148 193 T CB -0.265 68.744 68.868 0.235 0.000 0.863 193 T HN 0.163 nan 8.240 nan 0.000 0.436 194 L N 0.199 121.444 121.223 0.036 0.000 2.131 194 L HA -0.038 4.303 4.340 0.001 0.000 0.210 194 L C 2.463 179.326 176.870 -0.013 0.000 1.092 194 L CA 1.126 55.949 54.840 -0.029 0.000 0.759 194 L CB -0.376 41.629 42.059 -0.089 0.000 0.903 194 L HN 0.096 nan 8.230 nan 0.000 0.435 195 R N 0.157 120.657 120.500 -0.000 0.000 2.432 195 R HA 0.127 4.468 4.340 0.001 0.000 0.260 195 R C -0.026 176.280 176.300 0.010 0.000 0.935 195 R CA -0.116 55.985 56.100 0.002 0.000 1.080 195 R CB 0.304 30.605 30.300 0.001 0.000 1.155 195 R HN 0.220 nan 8.270 nan 0.000 0.531 196 K N 0.611 121.022 120.400 0.019 0.000 3.150 196 K HA -0.119 4.202 4.320 0.001 0.000 0.267 196 K C -0.839 175.772 176.600 0.019 0.000 1.028 196 K CA 0.391 56.694 56.287 0.026 0.000 0.753 196 K CB -1.462 31.056 32.500 0.031 0.000 1.288 196 K HN -0.050 nan 8.250 nan 0.000 0.473 197 V N 1.075 120.991 119.914 0.004 0.000 2.540 197 V HA 0.217 4.338 4.120 0.001 0.000 0.302 197 V C 0.265 176.346 176.094 -0.022 0.000 1.035 197 V CA -0.826 61.464 62.300 -0.017 0.000 0.873 197 V CB 1.889 33.689 31.823 -0.039 0.000 0.992 197 V HN 0.142 nan 8.190 nan 0.000 0.428 198 K N 2.980 123.367 120.400 -0.022 0.000 2.276 198 K HA 0.545 4.866 4.320 0.001 0.000 0.283 198 K C 0.143 176.709 176.600 -0.056 0.000 1.044 198 K CA -0.172 56.103 56.287 -0.020 0.000 0.944 198 K CB 1.132 33.632 32.500 0.001 0.000 1.012 198 K HN 0.908 nan 8.250 nan 0.000 0.472 199 T N -1.082 113.437 114.554 -0.058 0.000 2.916 199 T HA 0.814 5.165 4.350 0.001 0.000 0.292 199 T C -0.002 174.661 174.700 -0.062 0.000 1.064 199 T CA -0.883 61.161 62.100 -0.092 0.000 1.011 199 T CB 2.155 70.945 68.868 -0.131 0.000 1.152 199 T HN 0.636 nan 8.240 nan 0.000 0.510 200 G N -1.238 107.520 108.800 -0.070 0.000 2.608 200 G HA2 0.712 4.673 3.960 0.001 0.000 0.291 200 G HA3 0.712 4.673 3.960 0.001 0.000 0.291 200 G C -0.902 173.980 174.900 -0.030 0.000 1.425 200 G CA -0.479 44.605 45.100 -0.026 0.000 0.787 200 G HN 1.185 nan 8.290 nan 0.000 0.484 201 G N -0.848 107.957 108.800 0.008 0.000 2.731 201 G HA2 0.636 4.596 3.960 0.001 0.000 0.298 201 G HA3 0.636 4.596 3.960 0.001 0.000 0.298 201 G C -1.603 173.309 174.900 0.020 0.000 1.424 201 G CA -0.502 44.605 45.100 0.012 0.000 1.029 201 G HN 0.954 nan 8.290 nan 0.000 0.518 202 I N 1.565 122.141 120.570 0.009 0.000 2.545 202 I HA 0.754 4.925 4.170 0.001 0.000 0.292 202 I C -1.402 174.727 176.117 0.019 0.000 1.040 202 I CA -1.264 60.039 61.300 0.005 0.000 1.068 202 I CB 1.831 39.817 38.000 -0.023 0.000 1.251 202 I HN 0.366 nan 8.210 nan 0.000 0.424 203 L N 7.722 128.961 121.223 0.027 0.000 2.422 203 L HA 0.572 4.912 4.340 0.001 0.000 0.264 203 L C -0.959 175.927 176.870 0.027 0.000 0.984 203 L CA -0.658 54.202 54.840 0.032 0.000 0.819 203 L CB 2.423 44.508 42.059 0.043 0.000 1.330 203 L HN 0.544 nan 8.230 nan 0.000 0.410 204 I N 2.086 122.666 120.570 0.017 0.000 2.354 204 I HA 0.392 4.562 4.170 0.001 0.000 0.292 204 I C -0.457 175.664 176.117 0.006 0.000 0.989 204 I CA -0.775 60.527 61.300 0.004 0.000 1.188 204 I CB 1.769 39.756 38.000 -0.023 0.000 1.342 204 I HN 0.265 nan 8.210 nan 0.000 0.457 205 V N 7.559 127.475 119.914 0.003 0.000 2.479 205 V HA 0.053 4.174 4.120 0.001 0.000 0.281 205 V C 0.578 176.664 176.094 -0.014 0.000 1.031 205 V CA 0.075 62.376 62.300 0.002 0.000 1.038 205 V CB 0.859 32.675 31.823 -0.012 0.000 0.981 205 V HN 0.886 nan 8.190 nan 0.000 0.478 206 D N 2.421 122.824 120.400 0.006 0.000 2.433 206 D HA 0.370 5.010 4.640 0.001 0.000 0.211 206 D C 0.564 176.823 176.300 -0.069 0.000 1.114 206 D CA 0.746 54.695 54.000 -0.086 0.000 0.837 206 D CB 1.106 41.825 40.800 -0.135 0.000 0.984 206 D HN 0.690 nan 8.370 nan 0.000 0.505 207 G N -1.152 107.718 108.800 0.116 0.000 2.336 207 G HA2 0.341 4.302 3.960 0.001 0.000 0.286 207 G HA3 0.341 4.302 3.960 0.001 0.000 0.286 207 G C -1.879 173.140 174.900 0.198 0.000 1.269 207 G CA -0.273 44.967 45.100 0.233 0.000 0.873 207 G HN 0.319 nan 8.290 nan 0.000 0.494 208 C N 2.098 121.522 119.300 0.205 0.000 2.381 208 C HA 0.732 5.193 4.460 0.001 0.000 0.328 208 C C -1.263 173.511 174.990 -0.359 0.000 1.190 208 C CA -1.433 57.549 59.018 -0.061 0.000 1.369 208 C CB 1.453 29.177 27.740 -0.027 0.000 2.029 208 C HN 0.538 nan 8.230 nan 0.000 0.448 209 P HA -0.099 nan 4.420 nan 0.000 0.219 209 P C 1.275 177.972 177.300 -1.004 0.000 1.146 209 P CA 1.563 63.619 63.100 -1.739 0.000 0.808 209 P CB -0.061 30.731 31.700 -1.514 0.000 0.779 210 F N 0.237 119.930 119.950 -0.428 0.000 2.451 210 F HA -0.019 4.509 4.527 0.002 0.000 0.299 210 F C 1.868 177.582 175.800 -0.142 0.000 1.101 210 F CA 0.660 58.516 58.000 -0.241 0.000 1.436 210 F CB -0.338 38.571 39.000 -0.152 0.000 1.074 210 F HN -0.094 nan 8.300 nan 0.000 0.553 211 K N -1.536 118.878 120.400 0.024 0.000 2.506 211 K HA 0.038 4.359 4.320 0.001 0.000 0.204 211 K C 0.737 177.475 176.600 0.230 0.000 1.045 211 K CA -0.344 56.016 56.287 0.121 0.000 1.074 211 K CB 0.077 32.653 32.500 0.127 0.000 0.842 211 K HN 0.052 nan 8.250 nan 0.000 0.514 212 W N 2.500 123.820 121.300 0.033 0.000 2.350 212 W HA -0.196 4.465 4.660 0.001 0.000 0.289 212 W C 1.412 177.955 176.519 0.039 0.000 1.215 212 W CA 1.563 58.921 57.345 0.022 0.000 1.236 212 W CB -0.681 28.742 29.460 -0.060 0.000 1.130 212 W HN 0.303 nan 8.180 nan 0.000 0.541 213 D N -0.433 120.123 120.400 0.259 0.000 2.348 213 D HA -0.156 4.485 4.640 0.001 0.000 0.216 213 D C 0.998 177.375 176.300 0.128 0.000 0.970 213 D CA 0.972 55.069 54.000 0.162 0.000 0.889 213 D CB -0.833 40.041 40.800 0.123 0.000 0.912 213 D HN 0.277 nan 8.370 nan 0.000 0.524 214 E N -0.454 119.831 120.200 0.141 0.000 2.474 214 E HA 0.282 4.633 4.350 0.001 0.000 0.195 214 E C 0.972 177.644 176.600 0.120 0.000 1.039 214 E CA 0.229 56.697 56.400 0.112 0.000 0.881 214 E CB 0.372 30.132 29.700 0.101 0.000 0.970 214 E HN 0.391 nan 8.360 nan 0.000 0.486 215 G N 2.574 111.465 108.800 0.152 0.000 2.136 215 G HA2 -0.247 3.714 3.960 0.001 0.000 0.242 215 G HA3 -0.247 3.714 3.960 0.001 0.000 0.242 215 G C 0.082 175.092 174.900 0.184 0.000 0.989 215 G CA 0.195 45.386 45.100 0.152 0.000 0.682 215 G HN 0.274 nan 8.290 nan 0.000 0.522 216 D N -0.064 120.475 120.400 0.232 0.000 2.671 216 D HA 0.477 5.118 4.640 0.001 0.000 0.228 216 D C -0.315 176.219 176.300 0.389 0.000 1.102 216 D CA -0.007 54.138 54.000 0.242 0.000 1.044 216 D CB -0.791 40.129 40.800 0.200 0.000 1.113 216 D HN 0.290 nan 8.370 nan 0.000 0.480 217 F N 0.993 121.006 119.950 0.106 0.000 2.654 217 F HA 0.301 4.828 4.527 0.001 0.000 0.314 217 F C -2.025 173.774 175.800 -0.001 0.000 1.116 217 F CA -0.909 57.119 58.000 0.046 0.000 1.017 217 F CB 1.707 40.634 39.000 -0.122 0.000 1.285 217 F HN -0.178 nan 8.300 nan 0.000 0.448 218 D N 4.676 124.527 120.400 -0.915 0.000 2.763 218 D HA 0.173 4.814 4.640 0.001 0.000 0.235 218 D C -0.198 175.560 176.300 -0.902 0.000 1.334 218 D CA -0.211 53.390 54.000 -0.666 0.000 0.950 218 D CB 1.568 42.199 40.800 -0.281 0.000 1.433 218 D HN 0.768 nan 8.370 nan 0.000 0.580 219 N N 2.906 121.210 118.700 -0.661 0.000 2.223 219 N HA -0.086 4.655 4.740 0.001 0.000 0.185 219 N C -0.216 175.175 175.510 -0.198 0.000 1.016 219 N CA 0.658 53.516 53.050 -0.320 0.000 0.863 219 N CB 0.218 38.700 38.487 -0.008 0.000 0.983 219 N HN 0.438 nan 8.380 nan 0.000 0.429 220 N N 1.992 120.589 118.700 -0.172 0.000 2.405 220 N HA 0.077 4.818 4.740 0.001 0.000 0.260 220 N C -0.426 175.004 175.510 -0.134 0.000 1.152 220 N CA 0.111 53.090 53.050 -0.118 0.000 0.948 220 N CB 1.081 39.520 38.487 -0.080 0.000 1.111 220 N HN 0.190 nan 8.380 nan 0.000 0.485 221 L N 1.780 122.934 121.223 -0.115 0.000 2.416 221 L HA 0.117 4.458 4.340 0.001 0.000 0.272 221 L C 0.643 177.450 176.870 -0.106 0.000 1.161 221 L CA -0.682 54.090 54.840 -0.114 0.000 0.845 221 L CB 0.521 42.525 42.059 -0.091 0.000 1.119 221 L HN 0.155 nan 8.230 nan 0.000 0.464 222 V N 5.598 125.438 119.914 -0.124 0.000 2.486 222 V HA -0.078 4.043 4.120 0.001 0.000 0.290 222 V C -1.171 174.819 176.094 -0.174 0.000 0.991 222 V CA -0.560 61.652 62.300 -0.147 0.000 1.142 222 V CB 0.308 32.007 31.823 -0.207 0.000 0.926 222 V HN 0.739 nan 8.190 nan 0.000 0.472 223 P HA -0.197 nan 4.420 nan 0.000 0.215 223 P C 1.582 178.865 177.300 -0.028 0.000 1.157 223 P CA 1.766 64.844 63.100 -0.035 0.000 0.874 223 P CB -0.079 31.636 31.700 0.025 0.000 0.790 224 H N -1.365 117.699 119.070 -0.010 0.000 2.462 224 H HA 0.036 4.593 4.556 0.001 0.000 0.292 224 H C 1.504 176.829 175.328 -0.005 0.000 1.049 224 H CA 0.874 56.918 56.048 -0.006 0.000 1.334 224 H CB -0.637 29.124 29.762 -0.003 0.000 1.404 224 H HN 0.137 nan 8.280 nan 0.000 0.544 225 Q N 0.641 120.150 119.800 -0.485 0.000 2.137 225 Q HA -0.018 4.323 4.340 0.001 0.000 0.198 225 Q C 2.596 178.519 176.000 -0.129 0.000 0.960 225 Q CA 0.521 56.158 55.803 -0.277 0.000 0.847 225 Q CB -0.242 28.300 28.738 -0.327 0.000 0.915 225 Q HN 0.382 nan 8.270 nan 0.000 0.448 226 L N 1.573 122.723 121.223 -0.123 0.000 2.046 226 L HA -0.170 4.171 4.340 0.001 0.000 0.208 226 L C 2.247 179.087 176.870 -0.049 0.000 1.077 226 L CA 2.029 56.824 54.840 -0.074 0.000 0.747 226 L CB -0.626 41.391 42.059 -0.070 0.000 0.896 226 L HN 0.229 nan 8.230 nan 0.000 0.432 227 E N -0.605 119.576 120.200 -0.032 0.000 2.049 227 E HA -0.289 4.062 4.350 0.001 0.000 0.198 227 E C 1.913 178.510 176.600 -0.005 0.000 1.007 227 E CA 1.692 58.088 56.400 -0.008 0.000 0.809 227 E CB -0.099 29.616 29.700 0.026 0.000 0.749 227 E HN 0.577 nan 8.360 nan 0.000 0.450 228 N N 0.388 119.090 118.700 0.003 0.000 2.120 228 N HA -0.199 4.542 4.740 0.001 0.000 0.188 228 N C 1.880 177.382 175.510 -0.014 0.000 1.024 228 N CA 1.512 54.566 53.050 0.006 0.000 0.852 228 N CB -0.409 38.090 38.487 0.020 0.000 1.003 228 N HN 0.345 nan 8.380 nan 0.000 0.424 229 M N 0.573 120.156 119.600 -0.027 0.000 2.086 229 M HA -0.104 4.376 4.480 0.001 0.000 0.261 229 M C 1.830 178.105 176.300 -0.042 0.000 1.067 229 M CA 1.419 56.699 55.300 -0.033 0.000 1.116 229 M CB -0.072 32.508 32.600 -0.033 0.000 1.348 229 M HN 0.011 nan 8.290 nan 0.000 0.407 230 I N 0.304 120.846 120.570 -0.047 0.000 2.226 230 I HA -0.325 3.846 4.170 0.001 0.000 0.245 230 I C 2.262 178.328 176.117 -0.086 0.000 1.100 230 I CA 1.501 62.761 61.300 -0.066 0.000 1.374 230 I CB -0.431 37.529 38.000 -0.067 0.000 1.057 230 I HN 0.328 nan 8.210 nan 0.000 0.413 231 K N 0.730 121.097 120.400 -0.056 0.000 2.057 231 K HA -0.126 4.195 4.320 0.001 0.000 0.207 231 K C 2.049 178.639 176.600 -0.016 0.000 1.049 231 K CA 1.366 57.633 56.287 -0.033 0.000 0.931 231 K CB -0.147 32.367 32.500 0.024 0.000 0.714 231 K HN 0.270 nan 8.250 nan 0.000 0.440 232 I N 0.883 121.438 120.570 -0.025 0.000 2.179 232 I HA -0.290 3.881 4.170 0.001 0.000 0.242 232 I C 2.506 178.590 176.117 -0.055 0.000 1.088 232 I CA 1.225 62.506 61.300 -0.031 0.000 1.357 232 I CB -0.383 37.592 38.000 -0.042 0.000 1.051 232 I HN 0.151 nan 8.210 nan 0.000 0.409 233 A N 0.932 123.709 122.820 -0.072 0.000 1.877 233 A HA -0.151 4.170 4.320 0.001 0.000 0.216 233 A C 2.307 179.808 177.584 -0.138 0.000 1.186 233 A CA 1.437 53.416 52.037 -0.097 0.000 0.620 233 A CB -0.912 18.040 19.000 -0.080 0.000 0.822 233 A HN 0.372 nan 8.150 nan 0.000 0.443 234 L N -0.716 120.422 121.223 -0.141 0.000 2.046 234 L HA -0.125 4.216 4.340 0.001 0.000 0.208 234 L C 2.841 179.717 176.870 0.009 0.000 1.077 234 L CA 1.096 55.831 54.840 -0.176 0.000 0.747 234 L CB -0.848 40.883 42.059 -0.547 0.000 0.896 234 L HN 0.500 nan 8.230 nan 0.000 0.432 235 G N -0.436 108.430 108.800 0.109 0.000 2.418 235 G HA2 -0.234 3.727 3.960 0.001 0.000 0.217 235 G HA3 -0.234 3.727 3.960 0.001 0.000 0.217 235 G C 1.761 176.686 174.900 0.041 0.000 1.158 235 G CA 0.807 46.032 45.100 0.208 0.000 0.771 235 G HN 0.466 nan 8.290 nan 0.000 0.545 236 A N -0.147 122.642 122.820 -0.052 0.000 1.930 236 A HA -0.020 4.300 4.320 0.001 0.000 0.217 236 A C 2.561 180.038 177.584 -0.179 0.000 1.175 236 A CA 1.657 53.631 52.037 -0.104 0.000 0.627 236 A CB -0.946 17.983 19.000 -0.118 0.000 0.815 236 A HN 0.404 nan 8.150 nan 0.000 0.443 237 C N -0.987 118.118 119.300 -0.325 0.000 2.429 237 C HA 0.010 4.471 4.460 0.001 0.000 0.277 237 C C 3.321 177.997 174.990 -0.524 0.000 1.262 237 C CA 0.926 59.562 59.018 -0.636 0.000 1.733 237 C CB -1.277 25.642 27.740 -1.369 0.000 2.010 237 C HN 0.699 nan 8.230 nan 0.000 0.483 238 A N 0.369 123.038 122.820 -0.251 0.000 1.898 238 A HA -0.180 4.141 4.320 0.001 0.000 0.216 238 A C 2.157 179.758 177.584 0.028 0.000 1.181 238 A CA 1.568 53.647 52.037 0.070 0.000 0.620 238 A CB -0.428 18.739 19.000 0.278 0.000 0.819 238 A HN 0.697 nan 8.150 nan 0.000 0.442 239 K N -0.433 119.963 120.400 -0.007 0.000 2.026 239 K HA -0.027 4.294 4.320 0.001 0.000 0.208 239 K C 1.835 178.432 176.600 -0.005 0.000 1.048 239 K CA 1.384 57.669 56.287 -0.003 0.000 0.929 239 K CB -0.388 32.102 32.500 -0.017 0.000 0.713 239 K HN 0.436 nan 8.250 nan 0.000 0.439 240 L N 0.584 121.783 121.223 -0.040 0.000 2.141 240 L HA -0.155 4.186 4.340 0.001 0.000 0.209 240 L C 2.549 179.440 176.870 0.036 0.000 1.094 240 L CA 0.916 55.745 54.840 -0.018 0.000 0.763 240 L CB -0.495 41.523 42.059 -0.068 0.000 0.908 240 L HN 0.201 nan 8.230 nan 0.000 0.437 241 A N 0.136 122.965 122.820 0.015 0.000 1.902 241 A HA -0.239 4.081 4.320 0.001 0.000 0.217 241 A C 2.486 180.150 177.584 0.132 0.000 1.181 241 A CA 2.352 54.441 52.037 0.087 0.000 0.623 241 A CB -1.000 18.066 19.000 0.111 0.000 0.818 241 A HN 0.513 nan 8.150 nan 0.000 0.443 242 T N -2.042 112.566 114.554 0.090 0.000 2.812 242 T HA -0.105 4.246 4.350 0.001 0.000 0.264 242 T C 1.822 176.560 174.700 0.063 0.000 1.042 242 T CA 1.553 63.697 62.100 0.073 0.000 1.140 242 T CB -0.335 68.562 68.868 0.048 0.000 0.870 242 T HN 0.491 nan 8.240 nan 0.000 0.445 243 K N -0.176 120.261 120.400 0.061 0.000 2.103 243 K HA -0.095 4.225 4.320 0.001 0.000 0.207 243 K C 2.070 178.704 176.600 0.058 0.000 1.048 243 K CA 1.644 57.961 56.287 0.049 0.000 0.930 243 K CB -0.393 32.134 32.500 0.046 0.000 0.716 243 K HN 0.523 nan 8.250 nan 0.000 0.444 244 Y N 1.179 121.481 120.300 0.004 0.000 2.163 244 Y HA -0.219 4.332 4.550 0.001 0.000 0.288 244 Y C 2.199 178.107 175.900 0.013 0.000 1.136 244 Y CA 1.299 59.404 58.100 0.007 0.000 1.147 244 Y CB -0.306 38.158 38.460 0.006 0.000 0.987 244 Y HN 0.043 nan 8.280 nan 0.000 0.509 245 A N 1.061 123.889 122.820 0.014 0.000 1.859 245 A HA -0.162 4.159 4.320 0.001 0.000 0.218 245 A C 1.201 178.723 177.584 -0.102 0.000 1.209 245 A CA 1.338 53.352 52.037 -0.038 0.000 0.639 245 A CB -1.431 17.595 19.000 0.044 0.000 0.835 245 A HN 0.365 nan 8.150 nan 0.000 0.450 246 L N 0.000 121.190 121.223 -0.055 0.000 2.949 246 L HA 0.000 4.341 4.340 0.001 0.000 0.249 246 L CA 0.000 54.807 54.840 -0.055 0.000 0.813 246 L CB 0.000 42.045 42.059 -0.024 0.000 0.961 246 L HN 0.000 nan 8.230 nan 0.000 0.502