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 2pbf_1_B DATA FIRST_RESID 9 DATA SEQUENCE ENNHKSLLEN LKRRGIIDDD DVYNTMLQVD RGKYIKEIPY IDTPVYISHG DATA SEQUENCE VTISAPHMHA LSLKRLINVL KPGSRAIDVG SGSGYLTVCM AIKMNVLENK DATA SEQUENCE NSYVIGLERV KDLVNFSLEN IKRDKPELLK IDNFKIIHKN IYQVNEEEKK DATA SEQUENCE ELGLFDAIHV GASASELPEI LVDLLAENGK LIIPIEEDYT QVLYEITKKN DATA SEQUENCE GXIIKDRLFD VCFVSLKKN 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.616 176.600 0.026 0.000 1.382 9 E CA 0.000 56.419 56.400 0.032 0.000 0.976 9 E CB 0.000 29.711 29.700 0.018 0.000 0.812 10 N N 2.957 121.694 118.700 0.062 0.000 2.454 10 N HA 0.082 4.819 4.740 -0.004 0.000 0.260 10 N C -0.403 175.068 175.510 -0.065 0.000 1.218 10 N CA 0.566 53.653 53.050 0.061 0.000 0.904 10 N CB 0.345 38.963 38.487 0.219 0.000 1.065 10 N HN 0.318 nan 8.380 nan 0.000 0.462 11 N N -1.252 117.237 118.700 -0.352 0.000 2.571 11 N HA 0.224 4.961 4.740 -0.004 0.000 0.273 11 N C 0.403 175.318 175.510 -0.992 0.000 1.340 11 N CA -0.716 51.917 53.050 -0.696 0.000 0.789 11 N CB 0.853 39.179 38.487 -0.268 0.000 1.514 11 N HN 0.395 nan 8.380 nan 0.000 0.499 12 H N -0.164 118.284 119.070 -1.037 0.000 2.387 12 H HA -0.010 4.544 4.556 -0.004 0.000 0.299 12 H C 1.585 176.775 175.328 -0.231 0.000 1.090 12 H CA 2.031 57.756 56.048 -0.538 0.000 1.332 12 H CB 0.327 30.029 29.762 -0.100 0.000 1.386 12 H HN 0.666 nan 8.280 nan 0.000 0.516 13 K N -0.598 119.667 120.400 -0.225 0.000 2.103 13 K HA -0.049 4.269 4.320 -0.004 0.000 0.204 13 K C 2.208 178.734 176.600 -0.124 0.000 1.052 13 K CA 1.183 57.371 56.287 -0.165 0.000 0.945 13 K CB 0.045 32.529 32.500 -0.027 0.000 0.722 13 K HN 0.178 nan 8.250 nan 0.000 0.443 14 S N 1.387 117.008 115.700 -0.131 0.000 2.402 14 S HA -0.122 4.345 4.470 -0.004 0.000 0.229 14 S C 1.663 176.213 174.600 -0.082 0.000 1.021 14 S CA 0.987 59.138 58.200 -0.082 0.000 0.974 14 S CB -0.278 62.874 63.200 -0.080 0.000 0.800 14 S HN 0.314 nan 8.310 nan 0.000 0.484 15 L N 2.104 123.240 121.223 -0.145 0.000 2.012 15 L HA -0.067 4.271 4.340 -0.004 0.000 0.210 15 L C 1.873 178.692 176.870 -0.085 0.000 1.073 15 L CA 1.778 56.564 54.840 -0.090 0.000 0.748 15 L CB -0.764 41.254 42.059 -0.069 0.000 0.891 15 L HN 0.296 nan 8.230 nan 0.000 0.431 16 L N -0.859 120.262 121.223 -0.169 0.000 2.093 16 L HA -0.121 4.217 4.340 -0.004 0.000 0.208 16 L C 2.616 179.562 176.870 0.126 0.000 1.085 16 L CA 0.910 55.690 54.840 -0.100 0.000 0.755 16 L CB -0.743 41.095 42.059 -0.367 0.000 0.904 16 L HN 0.306 nan 8.230 nan 0.000 0.435 17 E N 0.012 120.292 120.200 0.133 0.000 2.150 17 E HA -0.206 4.142 4.350 -0.004 0.000 0.193 17 E C 1.816 178.450 176.600 0.056 0.000 0.985 17 E CA 0.743 57.213 56.400 0.117 0.000 0.814 17 E CB -0.393 29.348 29.700 0.068 0.000 0.752 17 E HN 0.486 nan 8.360 nan 0.000 0.466 18 N N 0.941 119.660 118.700 0.032 0.000 2.106 18 N HA -0.125 4.612 4.740 -0.004 0.000 0.188 18 N C 2.067 177.597 175.510 0.032 0.000 1.029 18 N CA 0.768 53.832 53.050 0.023 0.000 0.848 18 N CB -0.020 38.477 38.487 0.016 0.000 1.007 18 N HN 0.135 nan 8.380 nan 0.000 0.423 19 L N 1.005 122.254 121.223 0.044 0.000 2.079 19 L HA -0.149 4.189 4.340 -0.004 0.000 0.210 19 L C 2.603 179.508 176.870 0.060 0.000 1.081 19 L CA 1.167 56.041 54.840 0.057 0.000 0.752 19 L CB -0.360 41.741 42.059 0.070 0.000 0.896 19 L HN 0.140 nan 8.230 nan 0.000 0.433 20 K N 0.012 120.459 120.400 0.078 0.000 2.026 20 K HA -0.153 4.164 4.320 -0.004 0.000 0.208 20 K C 2.294 178.908 176.600 0.024 0.000 1.048 20 K CA 1.349 57.673 56.287 0.061 0.000 0.929 20 K CB -0.105 32.430 32.500 0.058 0.000 0.713 20 K HN 0.230 nan 8.250 nan 0.000 0.439 21 R N 0.411 120.921 120.500 0.017 0.000 2.120 21 R HA -0.068 4.270 4.340 -0.004 0.000 0.234 21 R C 1.990 178.289 176.300 -0.001 0.000 1.123 21 R CA 1.065 57.167 56.100 0.003 0.000 0.975 21 R CB -0.052 30.249 30.300 0.002 0.000 0.866 21 R HN 0.159 nan 8.270 nan 0.000 0.446 22 R N -0.400 120.102 120.500 0.003 0.000 2.310 22 R HA 0.068 4.406 4.340 -0.004 0.000 0.202 22 R C 0.960 177.252 176.300 -0.013 0.000 0.933 22 R CA 0.615 56.709 56.100 -0.010 0.000 1.054 22 R CB 0.454 30.747 30.300 -0.012 0.000 0.985 22 R HN 0.363 nan 8.270 nan 0.000 0.489 23 G N 1.440 110.240 108.800 0.000 0.000 2.153 23 G HA2 -0.278 3.680 3.960 -0.004 0.000 0.252 23 G HA3 -0.278 3.680 3.960 -0.004 0.000 0.252 23 G C 0.703 175.607 174.900 0.006 0.000 0.994 23 G CA 0.279 45.380 45.100 0.001 0.000 0.698 23 G HN 0.334 nan 8.290 nan 0.000 0.521 24 I N -0.192 120.389 120.570 0.018 0.000 2.406 24 I HA 0.180 4.348 4.170 -0.004 0.000 0.249 24 I C 1.417 177.577 176.117 0.071 0.000 1.122 24 I CA 0.871 62.193 61.300 0.038 0.000 1.431 24 I CB 0.038 38.071 38.000 0.055 0.000 1.087 24 I HN 0.216 nan 8.210 nan 0.000 0.424 25 I N 1.862 122.481 120.570 0.080 0.000 2.321 25 I HA 0.098 4.265 4.170 -0.004 0.000 0.291 25 I C -0.698 175.465 176.117 0.077 0.000 0.998 25 I CA -0.190 61.172 61.300 0.103 0.000 1.227 25 I CB 0.963 39.057 38.000 0.157 0.000 1.368 25 I HN 0.155 nan 8.210 nan 0.000 0.466 26 D N 3.654 124.095 120.400 0.068 0.000 2.819 26 D HA 0.204 4.842 4.640 -0.004 0.000 0.326 26 D C -0.573 175.756 176.300 0.048 0.000 1.408 26 D CA -0.296 53.731 54.000 0.044 0.000 0.811 26 D CB 0.436 41.256 40.800 0.033 0.000 1.148 26 D HN 0.296 nan 8.370 nan 0.000 0.457 27 D N -0.066 120.375 120.400 0.068 0.000 2.977 27 D HA 0.093 4.731 4.640 -0.004 0.000 0.220 27 D C -0.320 176.037 176.300 0.095 0.000 1.267 27 D CA -0.303 53.739 54.000 0.070 0.000 0.884 27 D CB 2.294 43.140 40.800 0.076 0.000 1.667 27 D HN -0.264 nan 8.370 nan 0.000 0.536 28 D N 1.168 121.610 120.400 0.070 0.000 2.117 28 D HA -0.091 4.547 4.640 -0.004 0.000 0.198 28 D C 1.118 177.496 176.300 0.129 0.000 0.982 28 D CA 0.944 54.994 54.000 0.084 0.000 0.828 28 D CB 0.400 41.224 40.800 0.039 0.000 0.967 28 D HN 0.384 nan 8.370 nan 0.000 0.464 29 D N -0.419 120.037 120.400 0.092 0.000 2.183 29 D HA -0.065 4.573 4.640 -0.004 0.000 0.203 29 D C 2.166 178.517 176.300 0.085 0.000 0.969 29 D CA 0.339 54.386 54.000 0.079 0.000 0.842 29 D CB 0.009 40.842 40.800 0.056 0.000 0.957 29 D HN 0.075 nan 8.370 nan 0.000 0.484 30 V N 0.630 120.603 119.914 0.099 0.000 2.307 30 V HA -0.255 3.863 4.120 -0.004 0.000 0.245 30 V C 2.199 178.356 176.094 0.106 0.000 1.045 30 V CA 1.313 63.671 62.300 0.096 0.000 1.024 30 V CB -0.622 31.264 31.823 0.105 0.000 0.651 30 V HN 0.176 nan 8.190 nan 0.000 0.449 31 Y N 1.775 122.098 120.300 0.038 0.000 2.097 31 Y HA -0.253 4.295 4.550 -0.004 0.000 0.282 31 Y C 2.601 178.524 175.900 0.038 0.000 1.152 31 Y CA 2.216 60.336 58.100 0.034 0.000 1.136 31 Y CB -0.230 38.242 38.460 0.020 0.000 0.975 31 Y HN 0.293 nan 8.280 nan 0.000 0.498 32 N N -0.719 118.102 118.700 0.202 0.000 2.188 32 N HA -0.136 4.601 4.740 -0.004 0.000 0.184 32 N C 1.713 177.232 175.510 0.014 0.000 1.018 32 N CA 1.791 54.914 53.050 0.122 0.000 0.858 32 N CB -0.659 37.908 38.487 0.134 0.000 0.989 32 N HN 0.398 nan 8.380 nan 0.000 0.426 33 T N 1.945 116.503 114.554 0.007 0.000 2.643 33 T HA -0.057 4.290 4.350 -0.004 0.000 0.264 33 T C 2.133 176.803 174.700 -0.051 0.000 1.045 33 T CA 1.109 63.192 62.100 -0.029 0.000 1.155 33 T CB -0.181 68.672 68.868 -0.025 0.000 0.863 33 T HN 0.187 nan 8.240 nan 0.000 0.420 34 M N 0.388 119.971 119.600 -0.029 0.000 2.149 34 M HA -0.047 4.430 4.480 -0.004 0.000 0.261 34 M C 2.326 178.708 176.300 0.136 0.000 1.064 34 M CA 1.153 56.487 55.300 0.057 0.000 1.102 34 M CB -0.559 32.082 32.600 0.068 0.000 1.369 34 M HN 0.150 nan 8.290 nan 0.000 0.408 35 L N 0.784 121.963 121.223 -0.073 0.000 2.127 35 L HA -0.222 4.116 4.340 -0.004 0.000 0.211 35 L C 2.106 179.013 176.870 0.062 0.000 1.089 35 L CA 1.944 56.765 54.840 -0.032 0.000 0.757 35 L CB -0.613 41.339 42.059 -0.178 0.000 0.899 35 L HN 0.329 nan 8.230 nan 0.000 0.434 36 Q N -1.355 118.444 119.800 -0.001 0.000 2.435 36 Q HA 0.075 4.413 4.340 -0.004 0.000 0.207 36 Q C -0.305 175.648 176.000 -0.078 0.000 0.956 36 Q CA 0.229 56.011 55.803 -0.034 0.000 0.917 36 Q CB 0.413 29.120 28.738 -0.051 0.000 0.997 36 Q HN 0.331 nan 8.270 nan 0.000 0.497 37 V N 1.773 121.624 119.914 -0.104 0.000 2.305 37 V HA 0.117 4.235 4.120 -0.004 0.000 0.275 37 V C -0.655 175.304 176.094 -0.225 0.000 1.020 37 V CA -0.976 61.200 62.300 -0.208 0.000 0.811 37 V CB 1.250 32.737 31.823 -0.559 0.000 1.031 37 V HN 0.020 nan 8.190 nan 0.000 0.439 38 D N 3.338 123.593 120.400 -0.242 0.000 2.358 38 D HA 0.091 4.728 4.640 -0.004 0.000 0.258 38 D C 1.288 177.619 176.300 0.052 0.000 1.223 38 D CA 0.076 53.798 54.000 -0.464 0.000 0.886 38 D CB 0.995 41.714 40.800 -0.136 0.000 1.120 38 D HN 0.455 nan 8.370 nan 0.000 0.482 39 R N 2.676 123.224 120.500 0.079 0.000 2.127 39 R HA -0.118 4.220 4.340 -0.004 0.000 0.238 39 R C 1.908 178.294 176.300 0.143 0.000 1.134 39 R CA 1.514 57.751 56.100 0.228 0.000 0.975 39 R CB -0.322 30.060 30.300 0.138 0.000 0.865 39 R HN 0.578 nan 8.270 nan 0.000 0.447 40 G N 0.691 109.512 108.800 0.035 0.000 2.501 40 G HA2 -0.213 3.745 3.960 -0.004 0.000 0.220 40 G HA3 -0.213 3.745 3.960 -0.004 0.000 0.220 40 G C 1.149 176.042 174.900 -0.011 0.000 1.114 40 G CA 0.403 45.450 45.100 -0.087 0.000 0.757 40 G HN 0.218 nan 8.290 nan 0.000 0.559 41 K N -0.486 119.938 120.400 0.041 0.000 2.459 41 K HA 0.098 4.416 4.320 -0.004 0.000 0.193 41 K C 0.885 177.196 176.600 -0.482 0.000 1.030 41 K CA 0.349 56.524 56.287 -0.187 0.000 1.026 41 K CB 0.112 32.486 32.500 -0.209 0.000 0.809 41 K HN 0.564 nan 8.250 nan 0.000 0.504 42 Y N -0.892 119.399 120.300 -0.014 0.000 2.426 42 Y HA 0.288 4.836 4.550 -0.004 0.000 0.249 42 Y C 0.272 176.228 175.900 0.092 0.000 1.103 42 Y CA -0.572 57.529 58.100 0.002 0.000 1.256 42 Y CB 1.106 39.664 38.460 0.163 0.000 1.208 42 Y HN -0.151 nan 8.280 nan 0.000 0.519 43 I N -0.799 119.871 120.570 0.168 0.000 2.722 43 I HA 0.270 4.438 4.170 -0.004 0.000 0.292 43 I C -0.004 176.139 176.117 0.045 0.000 1.267 43 I CA -0.587 60.817 61.300 0.172 0.000 1.036 43 I CB 1.707 39.784 38.000 0.128 0.000 1.281 43 I HN -0.298 nan 8.210 nan 0.000 0.423 44 K N 3.076 123.514 120.400 0.063 0.000 2.076 44 K HA 0.110 4.427 4.320 -0.004 0.000 0.204 44 K C 0.233 176.821 176.600 -0.019 0.000 1.051 44 K CA 0.926 57.220 56.287 0.011 0.000 0.949 44 K CB -0.038 32.484 32.500 0.037 0.000 0.726 44 K HN 0.651 nan 8.250 nan 0.000 0.443 45 E N 1.492 121.689 120.200 -0.004 0.000 2.316 45 E HA 0.038 4.386 4.350 -0.004 0.000 0.275 45 E C -0.166 176.411 176.600 -0.039 0.000 1.029 45 E CA -0.174 56.220 56.400 -0.010 0.000 0.871 45 E CB 0.234 29.942 29.700 0.012 0.000 1.022 45 E HN 0.286 nan 8.360 nan 0.000 0.418 46 I N 1.692 122.239 120.570 -0.039 0.000 3.104 46 I HA -0.225 3.943 4.170 -0.004 0.000 0.126 46 I C -1.686 174.360 176.117 -0.119 0.000 0.932 46 I CA -0.136 61.136 61.300 -0.046 0.000 2.771 46 I CB -0.862 37.133 38.000 -0.009 0.000 0.892 46 I HN 0.553 nan 8.210 nan 0.000 0.349 47 P HA -0.153 nan 4.420 nan 0.000 0.225 47 P C 0.755 177.769 177.300 -0.477 0.000 1.148 47 P CA 1.613 64.440 63.100 -0.454 0.000 0.779 47 P CB -0.070 31.187 31.700 -0.738 0.000 0.780 48 Y N -1.090 119.238 120.300 0.046 0.000 2.531 48 Y HA 0.330 4.877 4.550 -0.004 0.000 0.249 48 Y C 1.422 177.332 175.900 0.016 0.000 1.168 48 Y CA -1.060 57.065 58.100 0.041 0.000 1.226 48 Y CB -0.256 38.236 38.460 0.053 0.000 1.177 48 Y HN -0.159 nan 8.280 nan 0.000 0.527 49 I N 0.982 121.611 120.570 0.099 0.000 2.474 49 I HA 0.010 4.178 4.170 -0.004 0.000 0.287 49 I C 0.144 176.281 176.117 0.033 0.000 1.048 49 I CA -0.306 61.033 61.300 0.065 0.000 1.383 49 I CB 0.804 38.829 38.000 0.041 0.000 1.412 49 I HN -0.029 nan 8.210 nan 0.000 0.531 50 D N 4.839 125.265 120.400 0.043 0.000 2.545 50 D HA 0.126 4.764 4.640 -0.004 0.000 0.227 50 D C -0.389 175.923 176.300 0.020 0.000 1.150 50 D CA 0.488 54.509 54.000 0.036 0.000 1.046 50 D CB 0.127 40.988 40.800 0.102 0.000 1.098 50 D HN 0.521 nan 8.370 nan 0.000 0.502 51 T N 1.680 116.203 114.554 -0.052 0.000 2.830 51 T HA 0.466 4.813 4.350 -0.004 0.000 0.322 51 T C -2.924 171.707 174.700 -0.115 0.000 1.501 51 T CA -1.552 60.513 62.100 -0.057 0.000 1.036 51 T CB 1.385 70.245 68.868 -0.013 0.000 1.379 51 T HN -0.102 nan 8.240 nan 0.000 0.493 52 P HA 0.506 nan 4.420 nan 0.000 0.274 52 P C -1.328 175.947 177.300 -0.041 0.000 1.231 52 P CA -0.417 62.616 63.100 -0.112 0.000 0.790 52 P CB 0.685 32.322 31.700 -0.106 0.000 0.951 53 V N 2.876 122.776 119.914 -0.022 0.000 2.525 53 V HA 0.194 4.312 4.120 -0.004 0.000 0.299 53 V C -0.581 175.537 176.094 0.041 0.000 1.034 53 V CA -0.844 61.466 62.300 0.017 0.000 0.863 53 V CB 1.182 33.004 31.823 -0.002 0.000 0.999 53 V HN 0.429 nan 8.190 nan 0.000 0.423 54 Y N 4.414 124.687 120.300 -0.045 0.000 2.712 54 Y HA 0.177 4.725 4.550 -0.004 0.000 0.333 54 Y C 0.876 176.723 175.900 -0.088 0.000 1.225 54 Y CA 0.432 58.498 58.100 -0.056 0.000 1.499 54 Y CB 0.615 39.044 38.460 -0.051 0.000 1.288 54 Y HN 0.638 nan 8.280 nan 0.000 0.575 55 I N 2.278 122.308 120.570 -0.901 0.000 3.098 55 I HA 0.151 4.318 4.170 -0.004 0.000 0.241 55 I C 0.353 175.899 176.117 -0.953 0.000 1.081 55 I CA 0.687 61.499 61.300 -0.813 0.000 1.487 55 I CB -0.049 37.489 38.000 -0.769 0.000 1.366 55 I HN 0.599 nan 8.210 nan 0.000 0.463 56 S N -1.575 113.462 115.700 -1.104 0.000 2.688 56 S HA 0.215 4.682 4.470 -0.004 0.000 0.269 56 S C -0.384 174.097 174.600 -0.198 0.000 1.060 56 S CA -0.680 57.225 58.200 -0.491 0.000 0.844 56 S CB 0.588 63.671 63.200 -0.196 0.000 1.095 56 S HN 0.421 nan 8.310 nan 0.000 0.466 57 H N 0.461 119.514 119.070 -0.028 0.000 2.776 57 H HA -0.201 4.353 4.556 -0.004 0.000 0.300 57 H C 1.354 176.728 175.328 0.077 0.000 1.161 57 H CA 1.766 57.829 56.048 0.026 0.000 1.147 57 H CB -1.695 28.056 29.762 -0.018 0.000 1.366 57 H HN 2.289 nan 8.280 nan 0.000 0.397 58 G N -0.860 108.111 108.800 0.285 0.000 2.153 58 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.252 58 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.252 58 G C 0.414 175.458 174.900 0.241 0.000 0.994 58 G CA 0.854 46.138 45.100 0.307 0.000 0.698 58 G HN 1.105 nan 8.290 nan 0.000 0.521 59 V N -2.171 117.800 119.914 0.096 0.000 2.823 59 V HA 0.992 5.109 4.120 -0.004 0.000 0.312 59 V C 0.071 176.089 176.094 -0.127 0.000 1.072 59 V CA 0.105 62.410 62.300 0.007 0.000 0.937 59 V CB 2.047 33.876 31.823 0.010 0.000 1.013 59 V HN 1.186 nan 8.190 nan 0.000 0.430 60 T N 1.677 116.222 114.554 -0.016 0.000 2.885 60 T HA 0.679 5.027 4.350 -0.004 0.000 0.285 60 T C -0.140 174.555 174.700 -0.007 0.000 1.019 60 T CA -0.527 61.557 62.100 -0.027 0.000 1.010 60 T CB 1.724 70.606 68.868 0.023 0.000 1.022 60 T HN 1.138 nan 8.240 nan 0.000 0.466 61 I N 2.549 123.123 120.570 0.007 0.000 2.618 61 I HA 0.222 4.390 4.170 -0.004 0.000 0.284 61 I C 0.481 176.568 176.117 -0.050 0.000 1.146 61 I CA -0.106 61.239 61.300 0.074 0.000 1.425 61 I CB 0.625 38.704 38.000 0.133 0.000 1.383 61 I HN 0.796 nan 8.210 nan 0.000 0.562 62 S N 5.906 121.529 115.700 -0.129 0.000 2.576 62 S HA 0.291 4.759 4.470 -0.004 0.000 0.272 62 S C 0.301 174.566 174.600 -0.558 0.000 1.352 62 S CA -0.417 57.540 58.200 -0.405 0.000 1.021 62 S CB 0.890 63.787 63.200 -0.504 0.000 0.887 62 S HN 0.831 nan 8.310 nan 0.000 0.542 63 A N 2.683 125.178 122.820 -0.541 0.000 2.540 63 A HA 0.265 4.582 4.320 -0.004 0.000 0.239 63 A C -1.284 175.909 177.584 -0.652 0.000 1.061 63 A CA -1.023 50.672 52.037 -0.570 0.000 0.758 63 A CB -0.538 17.993 19.000 -0.781 0.000 0.991 63 A HN 0.562 nan 8.150 nan 0.000 0.502 64 P HA -0.263 nan 4.420 nan 0.000 0.217 64 P C 1.199 178.413 177.300 -0.143 0.000 1.151 64 P CA 2.135 65.109 63.100 -0.210 0.000 0.849 64 P CB -0.240 31.416 31.700 -0.073 0.000 0.787 65 H N -2.771 116.267 119.070 -0.054 0.000 2.457 65 H HA 0.041 4.595 4.556 -0.003 0.000 0.294 65 H C 1.560 176.900 175.328 0.020 0.000 1.064 65 H CA 0.872 56.916 56.048 -0.007 0.000 1.330 65 H CB -0.724 29.029 29.762 -0.015 0.000 1.395 65 H HN 0.035 nan 8.280 nan 0.000 0.541 66 M N 1.480 120.945 119.600 -0.226 0.000 2.156 66 M HA -0.057 4.421 4.480 -0.004 0.000 0.264 66 M C 1.972 178.325 176.300 0.090 0.000 1.067 66 M CA 1.290 56.569 55.300 -0.035 0.000 1.131 66 M CB -1.126 31.297 32.600 -0.294 0.000 1.368 66 M HN 0.456 nan 8.290 nan 0.000 0.416 67 H N -0.596 118.487 119.070 0.021 0.000 2.321 67 H HA -0.067 4.487 4.556 -0.003 0.000 0.300 67 H C 1.981 177.365 175.328 0.093 0.000 1.087 67 H CA 1.287 57.373 56.048 0.064 0.000 1.319 67 H CB 0.059 29.848 29.762 0.045 0.000 1.379 67 H HN 0.443 nan 8.280 nan 0.000 0.501 68 A N 0.952 123.902 122.820 0.215 0.000 1.902 68 A HA -0.149 4.169 4.320 -0.004 0.000 0.217 68 A C 2.296 179.986 177.584 0.175 0.000 1.181 68 A CA 1.491 53.632 52.037 0.174 0.000 0.623 68 A CB -0.612 18.476 19.000 0.147 0.000 0.818 68 A HN 0.365 nan 8.150 nan 0.000 0.443 69 L N -0.434 120.914 121.223 0.209 0.000 2.027 69 L HA -0.053 4.285 4.340 -0.004 0.000 0.206 69 L C 2.387 179.399 176.870 0.237 0.000 1.074 69 L CA 2.710 57.694 54.840 0.239 0.000 0.745 69 L CB -0.734 41.521 42.059 0.325 0.000 0.898 69 L HN 0.219 nan 8.230 nan 0.000 0.433 70 S N -0.305 115.552 115.700 0.261 0.000 2.368 70 S HA -0.130 4.338 4.470 -0.004 0.000 0.225 70 S C 1.846 176.543 174.600 0.162 0.000 1.030 70 S CA 1.488 59.840 58.200 0.255 0.000 0.999 70 S CB -0.525 62.906 63.200 0.386 0.000 0.844 70 S HN 0.401 nan 8.310 nan 0.000 0.459 71 L N 1.883 123.178 121.223 0.120 0.000 2.083 71 L HA -0.050 4.287 4.340 -0.004 0.000 0.209 71 L C 2.162 179.085 176.870 0.089 0.000 1.083 71 L CA 1.695 56.580 54.840 0.074 0.000 0.752 71 L CB -0.605 41.495 42.059 0.067 0.000 0.899 71 L HN 0.092 nan 8.230 nan 0.000 0.433 72 K N -0.462 120.005 120.400 0.112 0.000 2.057 72 K HA -0.143 4.174 4.320 -0.004 0.000 0.207 72 K C 2.101 178.760 176.600 0.099 0.000 1.049 72 K CA 1.287 57.636 56.287 0.104 0.000 0.931 72 K CB -0.171 32.398 32.500 0.115 0.000 0.714 72 K HN 0.080 nan 8.250 nan 0.000 0.440 73 R N 0.293 120.862 120.500 0.115 0.000 2.120 73 R HA -0.025 4.313 4.340 -0.004 0.000 0.234 73 R C 1.993 178.345 176.300 0.086 0.000 1.123 73 R CA 1.103 57.264 56.100 0.102 0.000 0.975 73 R CB -0.670 29.695 30.300 0.110 0.000 0.866 73 R HN 0.306 nan 8.270 nan 0.000 0.446 74 L N 0.066 121.342 121.223 0.088 0.000 2.607 74 L HA 0.106 4.444 4.340 -0.004 0.000 0.228 74 L C 1.762 178.670 176.870 0.062 0.000 1.123 74 L CA -0.333 54.552 54.840 0.076 0.000 0.890 74 L CB -0.095 42.012 42.059 0.081 0.000 1.103 74 L HN -0.031 nan 8.230 nan 0.000 0.468 75 I N 0.821 121.428 120.570 0.061 0.000 2.264 75 I HA -0.305 3.862 4.170 -0.004 0.000 0.248 75 I C 1.742 177.887 176.117 0.047 0.000 1.111 75 I CA 1.903 63.235 61.300 0.052 0.000 1.382 75 I CB -0.197 37.837 38.000 0.057 0.000 1.060 75 I HN 0.301 nan 8.210 nan 0.000 0.418 76 N N -1.187 117.542 118.700 0.048 0.000 2.424 76 N HA -0.017 4.721 4.740 -0.004 0.000 0.178 76 N C 1.526 177.062 175.510 0.044 0.000 1.060 76 N CA 0.870 53.946 53.050 0.043 0.000 0.901 76 N CB 0.333 38.845 38.487 0.041 0.000 0.979 76 N HN 0.377 nan 8.380 nan 0.000 0.451 77 V N -1.781 118.163 119.914 0.050 0.000 3.590 77 V HA 0.232 4.350 4.120 -0.004 0.000 0.265 77 V C 0.660 176.789 176.094 0.060 0.000 1.239 77 V CA 0.344 62.677 62.300 0.055 0.000 1.117 77 V CB -0.428 31.433 31.823 0.062 0.000 0.818 77 V HN 0.093 nan 8.190 nan 0.000 0.451 78 L N 2.721 123.977 121.223 0.054 0.000 2.391 78 L HA 0.356 4.694 4.340 -0.004 0.000 0.249 78 L C 0.160 177.056 176.870 0.044 0.000 1.308 78 L CA 0.200 55.070 54.840 0.051 0.000 1.209 78 L CB -0.367 41.715 42.059 0.039 0.000 1.401 78 L HN 0.143 nan 8.230 nan 0.000 0.416 79 K N 1.951 122.379 120.400 0.047 0.000 2.138 79 K HA 0.465 4.783 4.320 -0.004 0.000 0.263 79 K C -2.410 174.213 176.600 0.039 0.000 0.965 79 K CA -2.245 54.065 56.287 0.038 0.000 0.868 79 K CB 1.538 34.059 32.500 0.035 0.000 1.083 79 K HN -0.095 nan 8.250 nan 0.000 0.443 80 P HA -0.036 nan 4.420 nan 0.000 0.264 80 P C 0.706 178.026 177.300 0.034 0.000 1.183 80 P CA 0.956 64.076 63.100 0.032 0.000 0.763 80 P CB 0.408 32.121 31.700 0.023 0.000 0.807 81 G N 1.224 110.048 108.800 0.041 0.000 2.232 81 G HA2 -0.209 3.748 3.960 -0.004 0.000 0.226 81 G HA3 -0.209 3.748 3.960 -0.004 0.000 0.226 81 G C 0.558 175.481 174.900 0.039 0.000 0.996 81 G CA 0.048 45.168 45.100 0.035 0.000 0.626 81 G HN 0.588 nan 8.290 nan 0.000 0.509 82 S N -0.086 115.646 115.700 0.053 0.000 2.738 82 S HA 0.782 5.250 4.470 -0.004 0.000 0.284 82 S C 0.327 174.988 174.600 0.101 0.000 1.146 82 S CA -0.534 57.702 58.200 0.060 0.000 0.997 82 S CB 0.930 64.168 63.200 0.063 0.000 1.081 82 S HN 0.456 nan 8.310 nan 0.000 0.553 83 R N 0.529 121.096 120.500 0.111 0.000 2.393 83 R HA 0.689 5.027 4.340 -0.004 0.000 0.315 83 R C -0.962 175.592 176.300 0.423 0.000 0.952 83 R CA -0.464 55.762 56.100 0.209 0.000 0.842 83 R CB 1.635 31.881 30.300 -0.090 0.000 1.163 83 R HN 0.584 nan 8.270 nan 0.000 0.450 84 A N 3.593 126.684 122.820 0.452 0.000 2.380 84 A HA 0.750 5.068 4.320 -0.004 0.000 0.315 84 A C -0.996 176.678 177.584 0.149 0.000 1.101 84 A CA -0.801 51.424 52.037 0.313 0.000 0.771 84 A CB 1.359 20.442 19.000 0.139 0.000 1.287 84 A HN 0.789 nan 8.150 nan 0.000 0.436 85 I N 0.882 121.355 120.570 -0.161 0.000 2.569 85 I HA 0.448 4.615 4.170 -0.004 0.000 0.290 85 I C -1.790 174.218 176.117 -0.182 0.000 1.088 85 I CA -0.462 60.603 61.300 -0.391 0.000 1.047 85 I CB 1.992 39.387 38.000 -1.008 0.000 1.237 85 I HN 0.621 nan 8.210 nan 0.000 0.421 86 D N 6.993 127.319 120.400 -0.123 0.000 2.454 86 D HA 0.292 4.929 4.640 -0.004 0.000 0.225 86 D C -0.953 175.329 176.300 -0.030 0.000 1.081 86 D CA -0.154 53.852 54.000 0.009 0.000 0.864 86 D CB 1.457 42.276 40.800 0.031 0.000 1.040 86 D HN 0.196 nan 8.370 nan 0.000 0.517 87 V N 3.599 123.482 119.914 -0.052 0.000 2.389 87 V HA 0.556 4.674 4.120 -0.004 0.000 0.264 87 V C 1.214 177.287 176.094 -0.036 0.000 1.049 87 V CA 0.197 62.440 62.300 -0.095 0.000 0.932 87 V CB 0.643 32.368 31.823 -0.165 0.000 1.011 87 V HN 0.861 nan 8.190 nan 0.000 0.475 88 G N 4.171 112.969 108.800 -0.004 0.000 2.600 88 G HA2 -0.197 3.761 3.960 -0.004 0.000 0.251 88 G HA3 -0.197 3.761 3.960 -0.004 0.000 0.251 88 G C 0.678 175.638 174.900 0.101 0.000 1.142 88 G CA 0.167 45.296 45.100 0.048 0.000 0.994 88 G HN 1.056 nan 8.290 nan 0.000 0.511 89 S N -0.594 115.152 115.700 0.077 0.000 2.447 89 S HA 0.304 4.771 4.470 -0.004 0.000 0.233 89 S C 2.717 177.404 174.600 0.145 0.000 1.006 89 S CA 1.393 59.651 58.200 0.097 0.000 0.957 89 S CB -0.153 63.068 63.200 0.036 0.000 0.773 89 S HN 2.562 nan 8.310 nan 0.000 0.507 90 G N 2.217 111.105 108.800 0.146 0.000 2.634 90 G HA2 -0.466 3.492 3.960 -0.004 0.000 0.318 90 G HA3 -0.466 3.492 3.960 -0.004 0.000 0.318 90 G C 1.273 176.340 174.900 0.280 0.000 1.207 90 G CA 1.977 47.187 45.100 0.183 0.000 0.987 90 G HN 1.408 nan 8.290 nan 0.000 0.547 91 S N 0.962 116.871 115.700 0.348 0.000 2.474 91 S HA 0.296 4.764 4.470 -0.004 0.000 0.235 91 S C 2.579 177.384 174.600 0.341 0.000 0.997 91 S CA 1.669 60.163 58.200 0.489 0.000 0.949 91 S CB -0.206 63.305 63.200 0.519 0.000 0.766 91 S HN 2.841 nan 8.310 nan 0.000 0.517 92 G N 0.053 108.998 108.800 0.243 0.000 2.176 92 G HA2 -0.406 3.552 3.960 -0.004 0.000 0.253 92 G HA3 -0.406 3.552 3.960 -0.004 0.000 0.253 92 G C 0.381 175.274 174.900 -0.011 0.000 0.979 92 G CA 0.444 45.647 45.100 0.172 0.000 0.641 92 G HN 0.581 nan 8.290 nan 0.000 0.530 93 Y N 0.477 120.649 120.300 -0.213 0.000 2.097 93 Y HA 0.022 4.570 4.550 -0.003 0.000 0.282 93 Y C 2.653 178.224 175.900 -0.549 0.000 1.152 93 Y CA 2.611 60.309 58.100 -0.669 0.000 1.136 93 Y CB -0.311 37.791 38.460 -0.597 0.000 0.975 93 Y HN 0.293 nan 8.280 nan 0.000 0.498 94 L N -0.352 120.680 121.223 -0.318 0.000 2.141 94 L HA -0.161 4.176 4.340 -0.004 0.000 0.209 94 L C 2.285 179.010 176.870 -0.242 0.000 1.094 94 L CA 2.274 56.924 54.840 -0.318 0.000 0.763 94 L CB -0.760 41.142 42.059 -0.260 0.000 0.908 94 L HN 0.340 nan 8.230 nan 0.000 0.437 95 T N -2.118 112.358 114.554 -0.129 0.000 2.746 95 T HA -0.163 4.185 4.350 -0.004 0.000 0.267 95 T C 1.942 176.684 174.700 0.069 0.000 1.039 95 T CA 1.485 63.587 62.100 0.004 0.000 1.142 95 T CB -0.577 68.335 68.868 0.072 0.000 0.866 95 T HN 0.149 nan 8.240 nan 0.000 0.444 96 V N 1.102 120.964 119.914 -0.087 0.000 2.343 96 V HA -0.208 3.909 4.120 -0.004 0.000 0.247 96 V C 2.942 178.854 176.094 -0.305 0.000 1.051 96 V CA 1.247 63.405 62.300 -0.238 0.000 1.036 96 V CB -0.947 30.670 31.823 -0.342 0.000 0.654 96 V HN 0.616 nan 8.190 nan 0.000 0.451 97 C N -0.291 118.759 119.300 -0.417 0.000 2.413 97 C HA -0.249 4.209 4.460 -0.004 0.000 0.276 97 C C 2.861 177.751 174.990 -0.166 0.000 1.236 97 C CA 1.642 60.465 59.018 -0.326 0.000 1.735 97 C CB -0.956 26.570 27.740 -0.356 0.000 2.031 97 C HN 0.543 nan 8.230 nan 0.000 0.474 98 M N 0.929 120.460 119.600 -0.116 0.000 2.086 98 M HA -0.152 4.325 4.480 -0.004 0.000 0.261 98 M C 2.565 178.859 176.300 -0.011 0.000 1.067 98 M CA 2.091 57.368 55.300 -0.038 0.000 1.116 98 M CB -0.644 31.953 32.600 -0.005 0.000 1.348 98 M HN 0.436 nan 8.290 nan 0.000 0.407 99 A N 0.792 123.615 122.820 0.005 0.000 1.917 99 A HA -0.192 4.125 4.320 -0.004 0.000 0.219 99 A C 2.082 179.619 177.584 -0.080 0.000 1.182 99 A CA 1.666 53.689 52.037 -0.023 0.000 0.633 99 A CB -0.822 18.058 19.000 -0.201 0.000 0.819 99 A HN 0.394 nan 8.150 nan 0.000 0.448 100 I N -0.415 120.086 120.570 -0.116 0.000 2.163 100 I HA -0.159 4.008 4.170 -0.004 0.000 0.240 100 I C 2.410 178.494 176.117 -0.056 0.000 1.081 100 I CA 1.499 62.739 61.300 -0.100 0.000 1.353 100 I CB -1.074 36.852 38.000 -0.123 0.000 1.054 100 I HN 0.301 nan 8.210 nan 0.000 0.407 101 K N 0.575 120.947 120.400 -0.047 0.000 2.097 101 K HA -0.092 4.226 4.320 -0.004 0.000 0.206 101 K C 1.882 178.481 176.600 -0.001 0.000 1.049 101 K CA 1.311 57.586 56.287 -0.019 0.000 0.933 101 K CB -0.053 32.439 32.500 -0.013 0.000 0.717 101 K HN 0.294 nan 8.250 nan 0.000 0.442 102 M N 0.142 119.745 119.600 0.004 0.000 2.495 102 M HA 0.011 4.489 4.480 -0.004 0.000 0.237 102 M C 0.126 176.437 176.300 0.018 0.000 1.131 102 M CA -0.088 55.225 55.300 0.023 0.000 1.032 102 M CB 0.097 32.724 32.600 0.045 0.000 1.513 102 M HN 0.013 nan 8.290 nan 0.000 0.488 103 N N 1.144 119.843 118.700 -0.002 0.000 2.714 103 N HA -0.134 4.604 4.740 -0.004 0.000 0.252 103 N C 0.620 176.132 175.510 0.003 0.000 1.014 103 N CA 0.678 53.723 53.050 -0.008 0.000 0.735 103 N CB -0.870 37.616 38.487 -0.001 0.000 0.924 103 N HN 0.400 nan 8.380 nan 0.000 0.540 104 V N -2.235 117.683 119.914 0.007 0.000 2.546 104 V HA -0.238 3.880 4.120 -0.004 0.000 0.254 104 V C 2.336 178.440 176.094 0.016 0.000 1.076 104 V CA 1.919 64.239 62.300 0.033 0.000 1.087 104 V CB -0.548 31.314 31.823 0.065 0.000 0.674 104 V HN 0.422 nan 8.190 nan 0.000 0.470 105 L N -0.221 120.991 121.223 -0.018 0.000 2.056 105 L HA -0.086 4.251 4.340 -0.004 0.000 0.207 105 L C 2.824 179.691 176.870 -0.006 0.000 1.078 105 L CA 2.186 57.012 54.840 -0.023 0.000 0.749 105 L CB -0.418 41.612 42.059 -0.049 0.000 0.901 105 L HN 0.398 nan 8.230 nan 0.000 0.433 106 E N -1.434 118.764 120.200 -0.003 0.000 2.340 106 E HA 0.014 4.361 4.350 -0.004 0.000 0.198 106 E C 0.442 177.049 176.600 0.012 0.000 0.961 106 E CA -0.172 56.230 56.400 0.003 0.000 0.905 106 E CB 0.401 30.100 29.700 -0.001 0.000 0.884 106 E HN 0.162 nan 8.360 nan 0.000 0.491 107 N N 1.480 120.191 118.700 0.018 0.000 2.457 107 N HA 0.071 4.809 4.740 -0.004 0.000 0.250 107 N C 0.070 175.605 175.510 0.041 0.000 0.982 107 N CA 0.071 53.137 53.050 0.026 0.000 0.941 107 N CB 0.901 39.404 38.487 0.026 0.000 1.120 107 N HN -0.054 nan 8.380 nan 0.000 0.505 108 K N 2.256 122.679 120.400 0.038 0.000 2.366 108 K HA 0.051 4.369 4.320 -0.004 0.000 0.198 108 K C 0.808 177.443 176.600 0.059 0.000 1.044 108 K CA 0.767 57.084 56.287 0.050 0.000 0.973 108 K CB 0.316 32.837 32.500 0.035 0.000 0.767 108 K HN 0.541 nan 8.250 nan 0.000 0.475 109 N N 0.280 119.007 118.700 0.045 0.000 2.416 109 N HA -0.016 4.722 4.740 -0.004 0.000 0.177 109 N C -0.164 175.390 175.510 0.075 0.000 1.036 109 N CA -0.069 53.005 53.050 0.040 0.000 0.901 109 N CB 0.326 38.824 38.487 0.019 0.000 0.976 109 N HN -0.083 nan 8.380 nan 0.000 0.444 110 S N 0.473 116.226 115.700 0.089 0.000 2.549 110 S HA 0.017 4.484 4.470 -0.004 0.000 0.286 110 S C -0.839 173.889 174.600 0.214 0.000 1.314 110 S CA 0.156 58.429 58.200 0.120 0.000 1.062 110 S CB 0.253 63.505 63.200 0.087 0.000 0.865 110 S HN 0.218 nan 8.310 nan 0.000 0.498 111 Y N 2.565 122.903 120.300 0.062 0.000 2.386 111 Y HA 0.527 5.075 4.550 -0.004 0.000 0.334 111 Y C -1.214 174.773 175.900 0.145 0.000 1.002 111 Y CA -0.709 57.443 58.100 0.087 0.000 1.068 111 Y CB 1.088 39.574 38.460 0.042 0.000 1.203 111 Y HN 0.377 nan 8.280 nan 0.000 0.443 112 V N 8.055 127.756 119.914 -0.356 0.000 2.531 112 V HA 0.501 4.618 4.120 -0.004 0.000 0.301 112 V C -0.832 174.923 176.094 -0.565 0.000 1.034 112 V CA -0.857 61.291 62.300 -0.254 0.000 0.865 112 V CB 1.851 33.688 31.823 0.024 0.000 0.995 112 V HN 0.743 nan 8.190 nan 0.000 0.424 113 I N 3.202 123.529 120.570 -0.405 0.000 2.498 113 I HA 0.814 4.982 4.170 -0.004 0.000 0.290 113 I C 0.330 176.265 176.117 -0.303 0.000 1.032 113 I CA -0.316 60.744 61.300 -0.400 0.000 1.073 113 I CB 1.772 39.656 38.000 -0.193 0.000 1.251 113 I HN 0.745 nan 8.210 nan 0.000 0.426 114 G N 7.517 116.122 108.800 -0.325 0.000 2.335 114 G HA2 0.588 4.546 3.960 -0.004 0.000 0.316 114 G HA3 0.588 4.546 3.960 -0.004 0.000 0.316 114 G C -1.381 173.436 174.900 -0.138 0.000 1.129 114 G CA -0.409 44.574 45.100 -0.196 0.000 0.899 114 G HN 0.363 nan 8.290 nan 0.000 0.448 115 L N 1.677 122.840 121.223 -0.100 0.000 2.296 115 L HA 0.573 4.910 4.340 -0.004 0.000 0.286 115 L C -0.217 176.638 176.870 -0.025 0.000 1.023 115 L CA -0.840 53.958 54.840 -0.069 0.000 0.812 115 L CB 1.803 43.805 42.059 -0.096 0.000 1.223 115 L HN 0.596 nan 8.230 nan 0.000 0.421 116 E N 2.109 122.316 120.200 0.013 0.000 2.241 116 E HA 0.347 4.695 4.350 -0.004 0.000 0.263 116 E C 0.550 177.210 176.600 0.100 0.000 0.882 116 E CA -0.586 55.847 56.400 0.055 0.000 0.769 116 E CB 1.183 30.927 29.700 0.073 0.000 1.185 116 E HN 0.487 nan 8.360 nan 0.000 0.415 117 R N 2.776 123.321 120.500 0.074 0.000 2.148 117 R HA 0.115 4.453 4.340 -0.004 0.000 0.223 117 R C -0.215 176.197 176.300 0.187 0.000 1.088 117 R CA 0.690 56.834 56.100 0.074 0.000 0.985 117 R CB 0.032 30.360 30.300 0.047 0.000 0.880 117 R HN 0.233 nan 8.270 nan 0.000 0.451 118 V N 2.439 122.424 119.914 0.118 0.000 2.394 118 V HA 0.127 4.244 4.120 -0.004 0.000 0.282 118 V C 0.774 176.796 176.094 -0.121 0.000 1.031 118 V CA -0.668 61.619 62.300 -0.022 0.000 0.881 118 V CB 1.552 33.275 31.823 -0.166 0.000 0.982 118 V HN 0.163 nan 8.190 nan 0.000 0.451 119 K N 3.127 123.321 120.400 -0.343 0.000 2.097 119 K HA -0.114 4.203 4.320 -0.004 0.000 0.205 119 K C 1.413 177.855 176.600 -0.264 0.000 1.050 119 K CA 1.610 57.564 56.287 -0.554 0.000 0.938 119 K CB -0.095 31.987 32.500 -0.697 0.000 0.718 119 K HN 0.683 nan 8.250 nan 0.000 0.442 120 D N 0.112 120.368 120.400 -0.240 0.000 2.218 120 D HA -0.109 4.528 4.640 -0.004 0.000 0.204 120 D C 1.764 178.056 176.300 -0.013 0.000 0.976 120 D CA 0.917 54.855 54.000 -0.104 0.000 0.853 120 D CB 0.118 40.877 40.800 -0.069 0.000 0.939 120 D HN 0.224 nan 8.370 nan 0.000 0.481 121 L N -0.021 121.173 121.223 -0.047 0.000 2.095 121 L HA -0.099 4.238 4.340 -0.004 0.000 0.204 121 L C 2.523 179.475 176.870 0.138 0.000 1.080 121 L CA 0.291 55.180 54.840 0.082 0.000 0.759 121 L CB -0.202 41.878 42.059 0.035 0.000 0.914 121 L HN -0.120 nan 8.230 nan 0.000 0.439 122 V N 0.507 120.450 119.914 0.048 0.000 2.231 122 V HA -0.372 3.746 4.120 -0.004 0.000 0.250 122 V C 2.251 178.371 176.094 0.044 0.000 1.058 122 V CA 2.265 64.588 62.300 0.038 0.000 1.022 122 V CB -0.753 31.065 31.823 -0.009 0.000 0.640 122 V HN 0.521 nan 8.190 nan 0.000 0.445 123 N N -0.465 118.250 118.700 0.026 0.000 2.166 123 N HA -0.170 4.568 4.740 -0.004 0.000 0.186 123 N C 1.648 177.206 175.510 0.079 0.000 1.019 123 N CA 1.652 54.723 53.050 0.034 0.000 0.856 123 N CB -0.593 37.906 38.487 0.019 0.000 0.993 123 N HN 0.560 nan 8.380 nan 0.000 0.426 124 F N 2.158 122.095 119.950 -0.021 0.000 2.102 124 F HA -0.205 4.319 4.527 -0.004 0.000 0.298 124 F C 2.578 178.380 175.800 0.004 0.000 1.105 124 F CA 1.732 59.725 58.000 -0.012 0.000 1.239 124 F CB -0.564 38.431 39.000 -0.009 0.000 0.991 124 F HN 0.089 nan 8.300 nan 0.000 0.474 125 S N 0.586 116.280 115.700 -0.010 0.000 2.368 125 S HA -0.179 4.289 4.470 -0.004 0.000 0.224 125 S C 2.086 176.645 174.600 -0.069 0.000 1.029 125 S CA 1.458 59.624 58.200 -0.058 0.000 0.988 125 S CB -1.202 62.062 63.200 0.107 0.000 0.838 125 S HN 0.486 nan 8.310 nan 0.000 0.462 126 L N 1.433 122.641 121.223 -0.025 0.000 2.131 126 L HA -0.073 4.265 4.340 -0.004 0.000 0.210 126 L C 2.792 179.614 176.870 -0.079 0.000 1.092 126 L CA 1.618 56.447 54.840 -0.017 0.000 0.759 126 L CB -0.736 41.328 42.059 0.007 0.000 0.903 126 L HN 0.404 nan 8.230 nan 0.000 0.435 127 E N 0.032 120.155 120.200 -0.128 0.000 2.072 127 E HA -0.182 4.165 4.350 -0.004 0.000 0.191 127 E C 1.906 178.353 176.600 -0.255 0.000 0.985 127 E CA 1.125 57.430 56.400 -0.159 0.000 0.801 127 E CB -0.217 29.397 29.700 -0.143 0.000 0.750 127 E HN 0.412 nan 8.360 nan 0.000 0.452 128 N N 0.960 119.416 118.700 -0.408 0.000 2.104 128 N HA -0.140 4.597 4.740 -0.004 0.000 0.190 128 N C 1.859 177.064 175.510 -0.509 0.000 1.024 128 N CA 1.107 53.800 53.050 -0.595 0.000 0.853 128 N CB -0.167 37.850 38.487 -0.783 0.000 1.008 128 N HN 0.201 nan 8.380 nan 0.000 0.424 129 I N 0.944 121.359 120.570 -0.259 0.000 2.353 129 I HA -0.152 4.016 4.170 -0.004 0.000 0.248 129 I C 2.113 178.151 176.117 -0.132 0.000 1.119 129 I CA 0.727 61.951 61.300 -0.127 0.000 1.417 129 I CB -0.093 37.922 38.000 0.026 0.000 1.078 129 I HN 0.043 nan 8.210 nan 0.000 0.421 130 K N 1.208 121.537 120.400 -0.118 0.000 2.020 130 K HA -0.254 4.064 4.320 -0.004 0.000 0.212 130 K C 2.242 178.771 176.600 -0.120 0.000 1.050 130 K CA 2.120 58.347 56.287 -0.099 0.000 0.929 130 K CB -0.346 32.105 32.500 -0.082 0.000 0.714 130 K HN 0.423 nan 8.250 nan 0.000 0.443 131 R N 0.488 120.890 120.500 -0.164 0.000 2.148 131 R HA -0.109 4.229 4.340 -0.004 0.000 0.223 131 R C 1.586 177.793 176.300 -0.154 0.000 1.088 131 R CA 1.976 57.983 56.100 -0.155 0.000 0.985 131 R CB -0.104 30.091 30.300 -0.175 0.000 0.880 131 R HN 0.087 nan 8.270 nan 0.000 0.451 132 D N 0.358 120.643 120.400 -0.192 0.000 2.290 132 D HA 0.041 4.678 4.640 -0.004 0.000 0.224 132 D C -0.060 176.184 176.300 -0.094 0.000 0.967 132 D CA 0.913 54.829 54.000 -0.140 0.000 0.893 132 D CB 0.512 41.223 40.800 -0.147 0.000 1.037 132 D HN 0.139 nan 8.370 nan 0.000 0.477 133 K N -0.072 120.265 120.400 -0.105 0.000 2.992 133 K HA 0.217 4.535 4.320 -0.004 0.000 0.178 133 K C -2.231 174.298 176.600 -0.118 0.000 1.122 133 K CA -1.023 55.197 56.287 -0.112 0.000 0.926 133 K CB 2.501 34.914 32.500 -0.144 0.000 1.121 133 K HN 0.024 nan 8.250 nan 0.000 0.610 134 P HA -0.237 nan 4.420 nan 0.000 0.225 134 P C 0.878 178.139 177.300 -0.066 0.000 1.148 134 P CA 1.101 64.158 63.100 -0.072 0.000 0.779 134 P CB 0.359 32.025 31.700 -0.056 0.000 0.780 135 E N 1.090 121.244 120.200 -0.077 0.000 2.171 135 E HA -0.177 4.171 4.350 -0.004 0.000 0.197 135 E C 1.992 178.540 176.600 -0.087 0.000 0.997 135 E CA 1.042 57.400 56.400 -0.071 0.000 0.810 135 E CB -1.399 28.258 29.700 -0.072 0.000 0.738 135 E HN 0.311 nan 8.360 nan 0.000 0.467 136 L N 0.202 121.329 121.223 -0.161 0.000 2.265 136 L HA -0.123 4.215 4.340 -0.004 0.000 0.215 136 L C 1.848 178.707 176.870 -0.019 0.000 1.117 136 L CA 0.719 55.407 54.840 -0.253 0.000 0.782 136 L CB -0.358 41.293 42.059 -0.680 0.000 0.914 136 L HN 0.129 nan 8.230 nan 0.000 0.441 137 L N -1.935 119.304 121.223 0.027 0.000 2.700 137 L HA 0.110 4.447 4.340 -0.004 0.000 0.234 137 L C 1.467 178.376 176.870 0.065 0.000 1.156 137 L CA 0.365 55.269 54.840 0.107 0.000 0.946 137 L CB -0.318 41.794 42.059 0.089 0.000 1.216 137 L HN -0.107 nan 8.230 nan 0.000 0.493 138 K N 1.296 121.720 120.400 0.039 0.000 2.358 138 K HA 0.413 4.730 4.320 -0.004 0.000 0.197 138 K C 0.424 177.049 176.600 0.042 0.000 1.025 138 K CA 0.166 56.471 56.287 0.030 0.000 1.104 138 K CB 0.672 33.178 32.500 0.009 0.000 0.855 138 K HN 0.437 nan 8.250 nan 0.000 0.531 139 I N -2.999 117.610 120.570 0.066 0.000 2.797 139 I HA 0.384 4.552 4.170 -0.004 0.000 0.307 139 I C 0.056 176.234 176.117 0.101 0.000 1.033 139 I CA -0.673 60.671 61.300 0.074 0.000 1.071 139 I CB 1.807 39.848 38.000 0.068 0.000 1.255 139 I HN -0.327 nan 8.210 nan 0.000 0.445 140 D N 2.017 122.477 120.400 0.100 0.000 2.277 140 D HA -0.101 4.536 4.640 -0.004 0.000 0.208 140 D C 0.995 177.406 176.300 0.185 0.000 0.962 140 D CA 1.209 55.282 54.000 0.122 0.000 0.865 140 D CB -0.105 40.758 40.800 0.105 0.000 0.939 140 D HN 0.733 nan 8.370 nan 0.000 0.510 141 N N -0.167 118.643 118.700 0.183 0.000 2.273 141 N HA 0.007 4.745 4.740 -0.004 0.000 0.231 141 N C -0.710 174.824 175.510 0.041 0.000 1.134 141 N CA -0.388 52.796 53.050 0.223 0.000 0.856 141 N CB -0.256 38.389 38.487 0.264 0.000 1.068 141 N HN 0.020 nan 8.380 nan 0.000 0.510 142 F N 0.953 120.838 119.950 -0.109 0.000 2.557 142 F HA 0.541 5.065 4.527 -0.004 0.000 0.316 142 F C -1.271 174.459 175.800 -0.116 0.000 1.141 142 F CA -0.625 57.280 58.000 -0.158 0.000 0.922 142 F CB 1.616 40.559 39.000 -0.095 0.000 1.194 142 F HN -0.184 nan 8.300 nan 0.000 0.443 143 K N 7.147 127.084 120.400 -0.773 0.000 2.527 143 K HA 0.581 4.898 4.320 -0.004 0.000 0.260 143 K C -1.697 174.540 176.600 -0.605 0.000 0.937 143 K CA -0.916 55.075 56.287 -0.493 0.000 0.826 143 K CB 2.785 35.154 32.500 -0.217 0.000 1.359 143 K HN 0.383 nan 8.250 nan 0.000 0.434 144 I N 3.814 124.178 120.570 -0.344 0.000 2.382 144 I HA 0.340 4.508 4.170 -0.004 0.000 0.286 144 I C -0.582 175.482 176.117 -0.090 0.000 1.002 144 I CA -0.766 60.408 61.300 -0.209 0.000 1.135 144 I CB 1.072 39.007 38.000 -0.108 0.000 1.288 144 I HN 0.475 nan 8.210 nan 0.000 0.448 145 I N 5.000 125.530 120.570 -0.067 0.000 2.377 145 I HA 0.220 4.387 4.170 -0.004 0.000 0.293 145 I C 0.633 176.780 176.117 0.050 0.000 0.987 145 I CA -0.597 60.698 61.300 -0.008 0.000 1.185 145 I CB 1.014 38.999 38.000 -0.026 0.000 1.341 145 I HN 0.517 nan 8.210 nan 0.000 0.455 146 H N 6.453 125.506 119.070 -0.028 0.000 3.086 146 H HA 0.236 4.790 4.556 -0.004 0.000 0.265 146 H C -0.750 174.567 175.328 -0.019 0.000 1.092 146 H CA 0.135 56.170 56.048 -0.022 0.000 1.487 146 H CB 0.434 30.186 29.762 -0.017 0.000 1.514 146 H HN 0.498 nan 8.280 nan 0.000 0.497 147 K N 4.060 124.351 120.400 -0.181 0.000 2.583 147 K HA 0.116 4.433 4.320 -0.004 0.000 0.260 147 K C -1.710 174.817 176.600 -0.122 0.000 0.931 147 K CA -0.793 55.380 56.287 -0.190 0.000 0.849 147 K CB 1.068 33.506 32.500 -0.103 0.000 1.347 147 K HN 0.562 nan 8.250 nan 0.000 0.425 148 N N 4.398 123.033 118.700 -0.109 0.000 2.419 148 N HA 0.125 4.863 4.740 -0.004 0.000 0.264 148 N C 0.752 176.231 175.510 -0.052 0.000 1.031 148 N CA -0.256 52.770 53.050 -0.040 0.000 0.951 148 N CB 0.996 39.491 38.487 0.013 0.000 1.101 148 N HN 0.751 nan 8.380 nan 0.000 0.488 149 I N 4.894 125.398 120.570 -0.110 0.000 2.399 149 I HA -0.230 3.938 4.170 -0.004 0.000 0.254 149 I C 0.762 176.754 176.117 -0.207 0.000 1.146 149 I CA 1.602 62.779 61.300 -0.205 0.000 1.412 149 I CB -0.290 37.512 38.000 -0.330 0.000 1.076 149 I HN 0.565 nan 8.210 nan 0.000 0.432 150 Y N 0.157 120.429 120.300 -0.046 0.000 2.544 150 Y HA 0.090 4.638 4.550 -0.004 0.000 0.286 150 Y C 1.604 177.482 175.900 -0.037 0.000 1.141 150 Y CA 0.542 58.618 58.100 -0.039 0.000 1.299 150 Y CB -0.242 38.197 38.460 -0.036 0.000 1.030 150 Y HN 0.336 nan 8.280 nan 0.000 0.543 151 Q N -0.065 119.785 119.800 0.082 0.000 2.206 151 Q HA 0.238 4.575 4.340 -0.004 0.000 0.265 151 Q C -0.643 175.359 176.000 0.002 0.000 0.866 151 Q CA -0.120 55.703 55.803 0.034 0.000 1.073 151 Q CB 0.917 29.662 28.738 0.012 0.000 1.165 151 Q HN 0.022 nan 8.270 nan 0.000 0.465 152 V N 3.263 123.175 119.914 -0.004 0.000 2.339 152 V HA 0.055 4.172 4.120 -0.004 0.000 0.261 152 V C 0.263 176.357 176.094 -0.001 0.000 1.058 152 V CA -0.791 61.502 62.300 -0.012 0.000 0.897 152 V CB -0.382 31.424 31.823 -0.028 0.000 1.052 152 V HN 0.475 nan 8.190 nan 0.000 0.480 153 N N 3.977 122.678 118.700 0.001 0.000 2.294 153 N HA 0.069 4.807 4.740 -0.004 0.000 0.248 153 N C 0.928 176.440 175.510 0.004 0.000 1.300 153 N CA -0.422 52.630 53.050 0.004 0.000 0.925 153 N CB 0.586 39.075 38.487 0.002 0.000 1.188 153 N HN 0.336 nan 8.380 nan 0.000 0.512 154 E N -0.433 119.769 120.200 0.004 0.000 2.118 154 E HA -0.165 4.182 4.350 -0.004 0.000 0.195 154 E C 1.280 177.881 176.600 0.003 0.000 0.992 154 E CA 1.123 57.525 56.400 0.003 0.000 0.804 154 E CB -0.147 29.554 29.700 0.002 0.000 0.741 154 E HN 0.593 nan 8.360 nan 0.000 0.458 155 E N 0.789 120.990 120.200 0.002 0.000 2.028 155 E HA -0.161 4.187 4.350 -0.004 0.000 0.190 155 E C 2.017 178.619 176.600 0.003 0.000 0.984 155 E CA 0.984 57.385 56.400 0.001 0.000 0.800 155 E CB -0.309 29.391 29.700 -0.000 0.000 0.758 155 E HN 0.556 nan 8.360 nan 0.000 0.448 156 E N 1.317 121.521 120.200 0.006 0.000 2.153 156 E HA -0.196 4.151 4.350 -0.004 0.000 0.194 156 E C 2.078 178.691 176.600 0.023 0.000 0.988 156 E CA 1.009 57.417 56.400 0.013 0.000 0.811 156 E CB -0.274 29.433 29.700 0.011 0.000 0.746 156 E HN 0.104 nan 8.360 nan 0.000 0.466 157 K N 1.909 122.320 120.400 0.018 0.000 2.009 157 K HA -0.219 4.099 4.320 -0.004 0.000 0.210 157 K C 2.367 178.983 176.600 0.027 0.000 1.049 157 K CA 1.826 58.129 56.287 0.026 0.000 0.929 157 K CB -0.079 32.431 32.500 0.015 0.000 0.714 157 K HN 0.016 nan 8.250 nan 0.000 0.440 158 K N 0.558 120.964 120.400 0.010 0.000 2.103 158 K HA -0.183 4.135 4.320 -0.004 0.000 0.207 158 K C 2.159 178.752 176.600 -0.011 0.000 1.048 158 K CA 1.957 58.242 56.287 -0.003 0.000 0.930 158 K CB -0.040 32.455 32.500 -0.008 0.000 0.716 158 K HN 0.317 nan 8.250 nan 0.000 0.444 159 E N 0.652 120.850 120.200 -0.004 0.000 2.208 159 E HA -0.110 4.238 4.350 -0.004 0.000 0.193 159 E C 1.988 178.580 176.600 -0.013 0.000 0.988 159 E CA 0.810 57.201 56.400 -0.015 0.000 0.828 159 E CB -0.857 28.840 29.700 -0.006 0.000 0.763 159 E HN 0.521 nan 8.360 nan 0.000 0.478 160 L N 0.330 121.579 121.223 0.042 0.000 2.201 160 L HA 0.180 4.518 4.340 -0.004 0.000 0.212 160 L C 2.010 178.879 176.870 -0.003 0.000 1.105 160 L CA 0.909 55.826 54.840 0.128 0.000 0.775 160 L CB -0.951 41.269 42.059 0.268 0.000 0.913 160 L HN 0.697 nan 8.230 nan 0.000 0.440 161 G N -0.126 108.642 108.800 -0.054 0.000 2.569 161 G HA2 -0.297 3.660 3.960 -0.004 0.000 0.259 161 G HA3 -0.297 3.660 3.960 -0.004 0.000 0.259 161 G C -0.468 174.332 174.900 -0.167 0.000 1.263 161 G CA -0.195 44.809 45.100 -0.159 0.000 0.928 161 G HN 0.106 nan 8.290 nan 0.000 0.572 162 L N -0.767 120.268 121.223 -0.313 0.000 2.333 162 L HA 0.812 5.150 4.340 -0.004 0.000 0.269 162 L C -0.674 175.931 176.870 -0.441 0.000 1.010 162 L CA -0.786 53.937 54.840 -0.195 0.000 0.818 162 L CB 1.931 43.933 42.059 -0.095 0.000 1.306 162 L HN 0.436 nan 8.230 nan 0.000 0.430 163 F N -0.156 119.804 119.950 0.018 0.000 2.529 163 F HA 0.290 4.815 4.527 -0.004 0.000 0.320 163 F C 0.975 176.793 175.800 0.030 0.000 1.118 163 F CA -0.636 57.386 58.000 0.036 0.000 0.915 163 F CB 1.812 40.837 39.000 0.042 0.000 1.161 163 F HN 0.489 nan 8.300 nan 0.000 0.445 164 D N 1.945 122.459 120.400 0.190 0.000 2.277 164 D HA 0.103 4.741 4.640 -0.004 0.000 0.208 164 D C 0.387 176.767 176.300 0.134 0.000 0.962 164 D CA 0.748 54.822 54.000 0.124 0.000 0.865 164 D CB 0.474 41.326 40.800 0.088 0.000 0.939 164 D HN 0.374 nan 8.370 nan 0.000 0.510 165 A N 0.824 123.751 122.820 0.178 0.000 2.427 165 A HA 0.617 4.934 4.320 -0.004 0.000 0.298 165 A C -0.935 176.714 177.584 0.108 0.000 1.036 165 A CA -0.572 51.542 52.037 0.129 0.000 0.701 165 A CB 1.473 20.538 19.000 0.109 0.000 1.250 165 A HN 0.020 nan 8.150 nan 0.000 0.412 166 I N 3.658 124.265 120.570 0.060 0.000 2.439 166 I HA 0.301 4.468 4.170 -0.004 0.000 0.285 166 I C -0.623 175.510 176.117 0.026 0.000 1.021 166 I CA -0.393 60.900 61.300 -0.012 0.000 1.091 166 I CB 1.707 39.672 38.000 -0.058 0.000 1.242 166 I HN 0.808 nan 8.210 nan 0.000 0.439 167 H N 6.793 125.824 119.070 -0.065 0.000 2.481 167 H HA 0.568 5.122 4.556 -0.004 0.000 0.333 167 H C -1.749 173.542 175.328 -0.061 0.000 1.066 167 H CA -0.520 55.505 56.048 -0.038 0.000 1.209 167 H CB 2.081 31.846 29.762 0.006 0.000 1.445 167 H HN 0.313 nan 8.280 nan 0.000 0.488 168 V N 4.661 124.187 119.914 -0.646 0.000 2.378 168 V HA 0.277 4.395 4.120 -0.004 0.000 0.288 168 V C 1.027 176.722 176.094 -0.665 0.000 1.016 168 V CA -0.263 61.742 62.300 -0.491 0.000 0.840 168 V CB 1.484 33.108 31.823 -0.332 0.000 0.994 168 V HN 0.977 nan 8.190 nan 0.000 0.431 169 G N 3.004 111.606 108.800 -0.330 0.000 3.609 169 G HA2 0.613 4.571 3.960 -0.004 0.000 0.280 169 G HA3 0.613 4.571 3.960 -0.004 0.000 0.280 169 G C 0.186 175.211 174.900 0.209 0.000 1.155 169 G CA 0.602 45.722 45.100 0.033 0.000 0.876 169 G HN 1.016 nan 8.290 nan 0.000 0.535 170 A N -0.499 122.300 122.820 -0.034 0.000 2.574 170 A HA 0.739 5.057 4.320 -0.004 0.000 0.297 170 A C -0.364 177.169 177.584 -0.085 0.000 1.062 170 A CA -0.469 51.603 52.037 0.059 0.000 0.686 170 A CB 1.280 20.326 19.000 0.075 0.000 1.285 170 A HN 0.366 nan 8.150 nan 0.000 0.403 171 S N 0.506 116.204 115.700 -0.003 0.000 2.548 171 S HA 0.600 5.068 4.470 -0.004 0.000 0.277 171 S C 0.238 174.836 174.600 -0.004 0.000 1.315 171 S CA 0.255 58.430 58.200 -0.041 0.000 1.050 171 S CB 0.429 63.655 63.200 0.043 0.000 0.918 171 S HN 1.932 nan 8.310 nan 0.000 0.497 172 A N 3.498 126.304 122.820 -0.025 0.000 2.304 172 A HA 0.542 4.860 4.320 -0.004 0.000 0.323 172 A C 1.205 178.794 177.584 0.009 0.000 1.195 172 A CA -0.168 51.882 52.037 0.021 0.000 0.826 172 A CB 0.807 19.812 19.000 0.008 0.000 1.184 172 A HN 1.228 nan 8.150 nan 0.000 0.496 173 S N 1.278 116.989 115.700 0.018 0.000 2.387 173 S HA -0.110 4.358 4.470 -0.004 0.000 0.230 173 S C 0.595 175.181 174.600 -0.023 0.000 1.035 173 S CA 1.558 59.751 58.200 -0.012 0.000 1.014 173 S CB -0.382 62.802 63.200 -0.027 0.000 0.836 173 S HN 0.959 nan 8.310 nan 0.000 0.466 174 E N -0.129 120.065 120.200 -0.010 0.000 2.430 174 E HA 0.320 4.667 4.350 -0.004 0.000 0.279 174 E C -1.076 175.505 176.600 -0.031 0.000 1.003 174 E CA -1.063 55.315 56.400 -0.036 0.000 0.801 174 E CB 0.719 30.397 29.700 -0.037 0.000 1.313 174 E HN 0.220 nan 8.360 nan 0.000 0.459 175 L N 2.193 123.365 121.223 -0.085 0.000 2.615 175 L HA 0.121 4.458 4.340 -0.004 0.000 0.271 175 L C -2.003 174.839 176.870 -0.048 0.000 1.183 175 L CA -1.080 53.702 54.840 -0.097 0.000 0.933 175 L CB 0.111 42.083 42.059 -0.144 0.000 1.199 175 L HN 0.299 nan 8.230 nan 0.000 0.487 176 P HA 0.060 nan 4.420 nan 0.000 0.271 176 P C 0.150 177.420 177.300 -0.050 0.000 1.226 176 P CA -0.151 62.932 63.100 -0.029 0.000 0.765 176 P CB 0.953 32.553 31.700 -0.168 0.000 0.835 177 E N 3.831 124.020 120.200 -0.019 0.000 2.204 177 E HA -0.157 4.191 4.350 -0.004 0.000 0.194 177 E C 1.481 178.063 176.600 -0.029 0.000 0.989 177 E CA 0.886 57.272 56.400 -0.023 0.000 0.824 177 E CB -0.666 29.028 29.700 -0.009 0.000 0.756 177 E HN 0.502 nan 8.360 nan 0.000 0.477 178 I N -0.064 120.484 120.570 -0.037 0.000 2.264 178 I HA -0.294 3.874 4.170 -0.004 0.000 0.248 178 I C 1.723 177.808 176.117 -0.053 0.000 1.111 178 I CA 1.146 62.419 61.300 -0.044 0.000 1.382 178 I CB 0.038 38.002 38.000 -0.061 0.000 1.060 178 I HN 0.220 nan 8.210 nan 0.000 0.418 179 L N -0.380 120.794 121.223 -0.083 0.000 2.109 179 L HA -0.157 4.181 4.340 -0.004 0.000 0.207 179 L C 2.479 179.326 176.870 -0.038 0.000 1.086 179 L CA 0.621 55.412 54.840 -0.080 0.000 0.760 179 L CB -0.577 41.409 42.059 -0.121 0.000 0.910 179 L HN 0.090 nan 8.230 nan 0.000 0.437 180 V N -0.140 119.752 119.914 -0.037 0.000 2.332 180 V HA -0.290 3.827 4.120 -0.004 0.000 0.248 180 V C 1.838 177.932 176.094 -0.000 0.000 1.055 180 V CA 1.908 64.196 62.300 -0.020 0.000 1.038 180 V CB -0.510 31.297 31.823 -0.027 0.000 0.651 180 V HN 0.441 nan 8.190 nan 0.000 0.450 181 D N -0.447 119.953 120.400 0.001 0.000 2.317 181 D HA 0.031 4.669 4.640 -0.004 0.000 0.211 181 D C 1.894 178.218 176.300 0.039 0.000 0.966 181 D CA 0.650 54.658 54.000 0.013 0.000 0.876 181 D CB 0.089 40.894 40.800 0.007 0.000 0.927 181 D HN 0.352 nan 8.370 nan 0.000 0.519 182 L N 0.011 121.269 121.223 0.058 0.000 2.509 182 L HA 0.081 4.419 4.340 -0.004 0.000 0.222 182 L C 0.501 177.476 176.870 0.176 0.000 1.123 182 L CA -0.207 54.719 54.840 0.143 0.000 0.856 182 L CB 0.217 42.361 42.059 0.143 0.000 0.985 182 L HN 0.006 nan 8.230 nan 0.000 0.456 183 L N 1.161 122.442 121.223 0.097 0.000 2.360 183 L HA 0.330 4.668 4.340 -0.004 0.000 0.276 183 L C 0.571 177.481 176.870 0.066 0.000 1.121 183 L CA 0.018 54.912 54.840 0.090 0.000 0.845 183 L CB 0.813 42.901 42.059 0.048 0.000 1.143 183 L HN -0.046 nan 8.230 nan 0.000 0.452 184 A N 3.793 126.654 122.820 0.069 0.000 2.351 184 A HA 0.352 4.670 4.320 -0.004 0.000 0.257 184 A C 0.011 177.611 177.584 0.026 0.000 1.087 184 A CA -0.535 51.520 52.037 0.031 0.000 0.798 184 A CB 0.064 19.075 19.000 0.018 0.000 1.033 184 A HN 0.748 nan 8.150 nan 0.000 0.488 185 E N 0.902 121.110 120.200 0.013 0.000 2.652 185 E HA -0.053 4.295 4.350 -0.004 0.000 0.255 185 E C 0.454 177.066 176.600 0.019 0.000 0.952 185 E CA 1.651 58.059 56.400 0.013 0.000 0.947 185 E CB -0.705 28.998 29.700 0.006 0.000 0.912 185 E HN 0.702 nan 8.360 nan 0.000 0.489 186 N N 1.036 119.749 118.700 0.022 0.000 2.936 186 N HA -0.198 4.540 4.740 -0.004 0.000 0.236 186 N C 0.176 175.707 175.510 0.035 0.000 0.930 186 N CA 0.415 53.481 53.050 0.026 0.000 0.966 186 N CB -1.278 37.222 38.487 0.023 0.000 1.090 186 N HN 0.572 nan 8.380 nan 0.000 0.592 187 G N 0.618 109.443 108.800 0.041 0.000 2.483 187 G HA2 0.404 4.362 3.960 -0.004 0.000 0.248 187 G HA3 0.404 4.362 3.960 -0.004 0.000 0.248 187 G C -0.269 174.663 174.900 0.053 0.000 1.248 187 G CA -0.049 45.086 45.100 0.057 0.000 0.838 187 G HN 0.091 nan 8.290 nan 0.000 0.566 188 K N 0.677 121.113 120.400 0.060 0.000 2.221 188 K HA 0.467 4.784 4.320 -0.004 0.000 0.258 188 K C -0.852 175.779 176.600 0.052 0.000 0.944 188 K CA -0.592 55.727 56.287 0.053 0.000 0.823 188 K CB 2.261 34.794 32.500 0.056 0.000 1.113 188 K HN 0.289 nan 8.250 nan 0.000 0.431 189 L N 5.122 126.366 121.223 0.034 0.000 2.325 189 L HA 0.464 4.802 4.340 -0.004 0.000 0.281 189 L C -1.297 175.576 176.870 0.005 0.000 1.004 189 L CA -0.905 53.941 54.840 0.011 0.000 0.823 189 L CB 0.952 43.004 42.059 -0.011 0.000 1.236 189 L HN 0.570 nan 8.230 nan 0.000 0.415 190 I N 6.679 127.246 120.570 -0.005 0.000 2.339 190 I HA 0.462 4.630 4.170 -0.004 0.000 0.290 190 I C -0.219 175.812 176.117 -0.144 0.000 0.994 190 I CA -0.378 60.906 61.300 -0.027 0.000 1.191 190 I CB 1.514 39.552 38.000 0.064 0.000 1.343 190 I HN 0.556 nan 8.210 nan 0.000 0.458 191 I N 8.646 129.123 120.570 -0.155 0.000 2.680 191 I HA 0.449 4.617 4.170 -0.004 0.000 0.291 191 I C -2.890 173.087 176.117 -0.234 0.000 1.244 191 I CA -1.853 59.306 61.300 -0.236 0.000 1.042 191 I CB 3.494 41.394 38.000 -0.167 0.000 1.277 191 I HN 0.209 nan 8.210 nan 0.000 0.423 192 P HA 0.464 nan 4.420 nan 0.000 0.286 192 P C -1.158 176.072 177.300 -0.115 0.000 1.269 192 P CA -0.077 62.852 63.100 -0.286 0.000 0.787 192 P CB 0.821 32.209 31.700 -0.521 0.000 0.920 193 I N 1.920 122.498 120.570 0.014 0.000 2.418 193 I HA 0.219 4.386 4.170 -0.004 0.000 0.287 193 I C 0.556 176.697 176.117 0.041 0.000 1.008 193 I CA -0.812 60.493 61.300 0.008 0.000 1.104 193 I CB 1.561 39.524 38.000 -0.061 0.000 1.264 193 I HN 0.184 nan 8.210 nan 0.000 0.438 194 E N 5.899 126.106 120.200 0.011 0.000 2.603 194 E HA -0.070 4.278 4.350 -0.004 0.000 0.242 194 E C -0.243 176.356 176.600 -0.001 0.000 1.083 194 E CA 0.622 57.027 56.400 0.008 0.000 0.950 194 E CB 0.363 30.056 29.700 -0.013 0.000 0.952 194 E HN 0.418 nan 8.360 nan 0.000 0.498 195 E N 3.581 123.791 120.200 0.018 0.000 2.267 195 E HA 0.240 4.587 4.350 -0.004 0.000 0.248 195 E C 0.342 176.929 176.600 -0.022 0.000 0.899 195 E CA 0.634 57.043 56.400 0.016 0.000 0.764 195 E CB 0.372 30.128 29.700 0.093 0.000 1.227 195 E HN 0.651 nan 8.360 nan 0.000 0.421 196 D N 2.562 122.893 120.400 -0.114 0.000 4.372 196 D HA -0.340 4.298 4.640 -0.004 0.000 0.169 196 D C 0.327 176.347 176.300 -0.466 0.000 0.680 196 D CA 2.090 55.914 54.000 -0.294 0.000 1.152 196 D CB -1.398 39.346 40.800 -0.094 0.000 0.585 196 D HN 0.598 nan 8.370 nan 0.000 0.493 197 Y N 2.091 122.413 120.300 0.036 0.000 2.584 197 Y HA 0.522 5.071 4.550 -0.002 0.000 0.254 197 Y C 1.433 177.360 175.900 0.044 0.000 1.177 197 Y CA 0.931 59.053 58.100 0.036 0.000 1.216 197 Y CB 1.017 39.495 38.460 0.030 0.000 1.172 197 Y HN 0.979 nan 8.280 nan 0.000 0.529 198 T N -3.092 111.537 114.554 0.126 0.000 2.864 198 T HA 0.515 4.863 4.350 -0.004 0.000 0.299 198 T C -0.822 173.930 174.700 0.086 0.000 1.166 198 T CA -1.045 61.123 62.100 0.115 0.000 1.007 198 T CB 2.084 71.022 68.868 0.117 0.000 1.219 198 T HN -0.002 nan 8.240 nan 0.000 0.506 199 Q N 1.051 120.911 119.800 0.100 0.000 2.303 199 Q HA 0.623 4.961 4.340 -0.004 0.000 0.257 199 Q C -0.907 175.144 176.000 0.085 0.000 0.941 199 Q CA -0.879 54.980 55.803 0.093 0.000 0.931 199 Q CB 1.877 30.691 28.738 0.126 0.000 1.215 199 Q HN 0.580 nan 8.270 nan 0.000 0.437 200 V N 3.380 123.330 119.914 0.061 0.000 2.417 200 V HA 0.260 4.378 4.120 -0.004 0.000 0.291 200 V C -0.449 175.588 176.094 -0.094 0.000 1.024 200 V CA -0.936 61.350 62.300 -0.023 0.000 0.861 200 V CB 1.297 33.101 31.823 -0.032 0.000 0.985 200 V HN 0.610 nan 8.190 nan 0.000 0.436 201 L N 5.870 126.924 121.223 -0.281 0.000 2.369 201 L HA 0.388 4.726 4.340 -0.004 0.000 0.279 201 L C -0.786 175.836 176.870 -0.413 0.000 1.108 201 L CA 0.472 55.103 54.840 -0.349 0.000 0.852 201 L CB -0.187 41.564 42.059 -0.513 0.000 1.169 201 L HN 0.545 nan 8.230 nan 0.000 0.452 202 Y N 3.276 123.451 120.300 -0.208 0.000 2.361 202 Y HA 0.393 4.941 4.550 -0.003 0.000 0.332 202 Y C 0.196 176.026 175.900 -0.117 0.000 1.101 202 Y CA -0.424 57.590 58.100 -0.143 0.000 1.137 202 Y CB 1.437 39.831 38.460 -0.109 0.000 1.207 202 Y HN 0.543 nan 8.280 nan 0.000 0.463 203 E N 4.289 124.523 120.200 0.057 0.000 2.113 203 E HA 0.487 4.834 4.350 -0.004 0.000 0.273 203 E C -1.540 175.112 176.600 0.086 0.000 0.924 203 E CA -0.411 56.021 56.400 0.053 0.000 0.764 203 E CB 0.666 30.382 29.700 0.027 0.000 1.104 203 E HN 0.595 nan 8.360 nan 0.000 0.406 204 I N 3.978 124.585 120.570 0.061 0.000 2.389 204 I HA 0.276 4.443 4.170 -0.004 0.000 0.288 204 I C -0.330 175.807 176.117 0.033 0.000 0.999 204 I CA -0.480 60.847 61.300 0.044 0.000 1.129 204 I CB 2.083 40.091 38.000 0.013 0.000 1.288 204 I HN 0.430 nan 8.210 nan 0.000 0.444 205 T N 4.868 119.442 114.554 0.033 0.000 2.912 205 T HA 0.395 4.743 4.350 -0.004 0.000 0.288 205 T C -0.469 174.245 174.700 0.024 0.000 1.030 205 T CA -0.892 61.227 62.100 0.031 0.000 1.020 205 T CB 2.059 70.947 68.868 0.033 0.000 1.056 205 T HN 0.411 nan 8.240 nan 0.000 0.480 206 K N 1.238 121.652 120.400 0.023 0.000 2.206 206 K HA 0.416 4.734 4.320 -0.004 0.000 0.264 206 K C 0.302 176.912 176.600 0.017 0.000 0.967 206 K CA -0.627 55.671 56.287 0.018 0.000 0.844 206 K CB 0.512 33.023 32.500 0.018 0.000 1.099 206 K HN 0.451 nan 8.250 nan 0.000 0.441 207 K N 2.099 122.507 120.400 0.014 0.000 2.502 207 K HA 0.051 4.369 4.320 -0.004 0.000 0.211 207 K C 0.516 177.121 176.600 0.009 0.000 1.259 207 K CA 0.128 56.423 56.287 0.013 0.000 0.983 207 K CB 0.599 33.108 32.500 0.014 0.000 1.054 207 K HN 0.490 nan 8.250 nan 0.000 0.572 208 N N -0.156 118.549 118.700 0.007 0.000 3.419 208 N HA 0.100 4.838 4.740 -0.004 0.000 0.224 208 N C 0.112 175.624 175.510 0.004 0.000 1.114 208 N CA 0.642 53.695 53.050 0.005 0.000 1.144 208 N CB 1.033 39.522 38.487 0.004 0.000 1.459 208 N HN 0.072 nan 8.380 nan 0.000 0.632 212 I N 3.818 124.398 120.570 0.017 0.000 2.339 212 I HA 0.592 4.759 4.170 -0.004 0.000 0.290 212 I C -0.852 175.290 176.117 0.043 0.000 0.994 212 I CA -0.344 60.972 61.300 0.027 0.000 1.191 212 I CB 1.482 39.499 38.000 0.029 0.000 1.343 212 I HN 0.642 nan 8.210 nan 0.000 0.458 213 K N 4.784 125.219 120.400 0.057 0.000 2.185 213 K HA 0.321 4.639 4.320 -0.004 0.000 0.269 213 K C -1.236 175.467 176.600 0.172 0.000 0.987 213 K CA -0.572 55.782 56.287 0.112 0.000 0.865 213 K CB 1.006 33.542 32.500 0.061 0.000 1.090 213 K HN 0.655 nan 8.250 nan 0.000 0.450 214 D N 3.310 123.839 120.400 0.215 0.000 2.469 214 D HA 0.111 4.749 4.640 -0.004 0.000 0.251 214 D C -1.013 175.243 176.300 -0.074 0.000 1.173 214 D CA -0.498 53.554 54.000 0.087 0.000 0.882 214 D CB 0.870 41.697 40.800 0.045 0.000 1.129 214 D HN 0.383 nan 8.370 nan 0.000 0.549 215 R N 4.581 124.954 120.500 -0.212 0.000 2.296 215 R HA 0.202 4.539 4.340 -0.004 0.000 0.323 215 R C 0.858 176.932 176.300 -0.378 0.000 1.067 215 R CA -0.115 55.601 56.100 -0.641 0.000 0.946 215 R CB 0.628 30.713 30.300 -0.358 0.000 0.991 215 R HN 0.495 nan 8.270 nan 0.000 0.448 216 L N 5.009 125.947 121.223 -0.474 0.000 2.228 216 L HA 0.329 4.667 4.340 -0.004 0.000 0.196 216 L C 0.139 176.957 176.870 -0.088 0.000 1.162 216 L CA 0.583 55.255 54.840 -0.280 0.000 0.801 216 L CB -0.087 41.679 42.059 -0.487 0.000 0.983 216 L HN 0.556 nan 8.230 nan 0.000 0.471 217 F N -3.349 116.541 119.950 -0.099 0.000 2.858 217 F HA 0.416 4.942 4.527 -0.003 0.000 0.319 217 F C -1.493 174.300 175.800 -0.013 0.000 1.166 217 F CA -1.587 56.386 58.000 -0.046 0.000 0.899 217 F CB 0.247 39.240 39.000 -0.011 0.000 1.332 217 F HN -0.184 nan 8.300 nan 0.000 0.461 218 D N 1.905 122.481 120.400 0.294 0.000 2.345 218 D HA 0.497 5.135 4.640 -0.004 0.000 0.247 218 D C 0.038 176.530 176.300 0.320 0.000 1.108 218 D CA 0.183 54.309 54.000 0.211 0.000 0.894 218 D CB 1.919 42.815 40.800 0.161 0.000 1.203 218 D HN 0.691 nan 8.370 nan 0.000 0.430 219 V N -1.674 118.392 119.914 0.253 0.000 3.167 219 V HA 0.652 4.769 4.120 -0.004 0.000 0.310 219 V C -0.841 175.419 176.094 0.278 0.000 1.207 219 V CA -0.896 61.603 62.300 0.331 0.000 1.059 219 V CB 2.044 34.168 31.823 0.502 0.000 1.079 219 V HN 0.633 nan 8.190 nan 0.000 0.446 220 C N 1.416 120.854 119.300 0.230 0.000 2.455 220 C HA 0.800 5.258 4.460 -0.004 0.000 0.321 220 C C -0.547 174.469 174.990 0.042 0.000 1.102 220 C CA -0.349 58.758 59.018 0.148 0.000 1.413 220 C CB -0.923 26.857 27.740 0.066 0.000 1.952 220 C HN 0.710 nan 8.230 nan 0.000 0.428 221 F N 1.487 121.469 119.950 0.053 0.000 2.579 221 F HA 0.640 5.165 4.527 -0.004 0.000 0.324 221 F C 0.615 176.442 175.800 0.044 0.000 1.058 221 F CA -0.942 57.085 58.000 0.044 0.000 0.944 221 F CB 1.335 40.356 39.000 0.034 0.000 1.245 221 F HN 0.452 nan 8.300 nan 0.000 0.477 222 V N 0.436 120.486 119.914 0.226 0.000 3.096 222 V HA 0.404 4.522 4.120 -0.004 0.000 0.306 222 V C 0.123 176.316 176.094 0.165 0.000 1.088 222 V CA -0.735 61.662 62.300 0.161 0.000 1.129 222 V CB 0.931 32.831 31.823 0.129 0.000 1.014 222 V HN 0.807 nan 8.190 nan 0.000 0.486 223 S N 3.847 119.618 115.700 0.117 0.000 2.584 223 S HA 0.472 4.939 4.470 -0.004 0.000 0.273 223 S C -0.335 174.321 174.600 0.093 0.000 1.311 223 S CA -0.655 57.602 58.200 0.095 0.000 1.034 223 S CB 1.081 64.323 63.200 0.071 0.000 0.939 223 S HN 1.122 nan 8.310 nan 0.000 0.513 224 L N 2.955 124.231 121.223 0.090 0.000 2.454 224 L HA 0.295 4.633 4.340 -0.004 0.000 0.284 224 L C 0.116 177.090 176.870 0.173 0.000 1.139 224 L CA 0.220 55.135 54.840 0.124 0.000 0.911 224 L CB -0.367 41.762 42.059 0.116 0.000 1.262 224 L HN 0.646 nan 8.230 nan 0.000 0.453 225 K N 4.495 124.974 120.400 0.132 0.000 2.379 225 K HA 0.038 4.356 4.320 -0.004 0.000 0.284 225 K C 0.809 177.463 176.600 0.090 0.000 1.044 225 K CA 0.000 56.336 56.287 0.081 0.000 0.974 225 K CB 0.929 33.468 32.500 0.065 0.000 0.962 225 K HN 0.492 nan 8.250 nan 0.000 0.474 226 K N 1.540 121.869 120.400 -0.117 0.000 2.228 226 K HA -0.100 4.217 4.320 -0.004 0.000 0.202 226 K C 0.430 176.963 176.600 -0.111 0.000 1.051 226 K CA 0.972 57.055 56.287 -0.339 0.000 0.960 226 K CB 0.034 32.181 32.500 -0.587 0.000 0.743 226 K HN 0.627 nan 8.250 nan 0.000 0.458 227 N N 0.000 118.669 118.700 -0.052 0.000 1.763 227 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 227 N CA 0.000 53.040 53.050 -0.017 0.000 0.885 227 N CB 0.000 38.471 38.487 -0.027 0.000 1.341 227 N HN 0.000 nan 8.380 nan 0.000 0.667