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 3ghb_1_L DATA FIRST_RESID 1 DATA SEQUENCE QSVLTQPPSX VSAAPGQKVT IScSGSNIGN NYVLWYQQFP GTAPKLLIYG DATA SEQUENCE NNKRPSGIPD RFSGSKSGTS ATLGITGLQT GDEADYFcAT WDSGDWVFGG DATA SEQUENCE GTKLTLSQPK AAPSVTLFPP SSEELQANKA TLVcLISDFY PGAVTVAWKA DATA SEQUENCE DSSPVKAGVE TTTPSKQSNN KYAASSYLSL TPEQWKSHRS YScQVTHEGS DATA SEQUENCE TVEKTVAPTE C 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.020 176.000 0.033 0.000 1.003 1 Q CA 0.000 55.820 55.803 0.029 0.000 1.022 1 Q CB 0.000 28.754 28.738 0.026 0.000 1.108 2 S N 1.074 116.797 115.700 0.038 0.000 2.592 2 S HA 0.236 4.706 4.470 0.000 0.000 0.271 2 S C 1.454 176.083 174.600 0.048 0.000 1.326 2 S CA -0.117 58.114 58.200 0.050 0.000 1.024 2 S CB 1.762 64.997 63.200 0.059 0.000 0.921 2 S HN 0.238 nan 8.310 nan 0.000 0.527 3 V N 2.099 122.045 119.914 0.054 0.000 2.343 3 V HA -0.095 4.025 4.120 0.000 0.000 0.247 3 V C 0.736 176.846 176.094 0.026 0.000 1.051 3 V CA 1.530 63.851 62.300 0.035 0.000 1.036 3 V CB -0.582 31.259 31.823 0.030 0.000 0.654 3 V HN 0.569 nan 8.190 nan 0.000 0.451 4 L N 0.054 121.300 121.223 0.039 0.000 2.309 4 L HA 0.425 4.765 4.340 0.000 0.000 0.282 4 L C -0.133 176.766 176.870 0.049 0.000 1.036 4 L CA -0.150 54.707 54.840 0.029 0.000 0.806 4 L CB 1.543 43.611 42.059 0.015 0.000 1.220 4 L HN 0.019 nan 8.230 nan 0.000 0.429 5 T N 2.605 117.187 114.554 0.047 0.000 2.767 5 T HA 0.440 4.790 4.350 0.000 0.000 0.284 5 T C -0.338 174.412 174.700 0.084 0.000 0.973 5 T CA -0.533 61.603 62.100 0.059 0.000 0.996 5 T CB 1.259 70.154 68.868 0.045 0.000 0.927 5 T HN 0.496 nan 8.240 nan 0.000 0.456 6 Q N 2.724 122.584 119.800 0.100 0.000 2.423 6 Q HA 0.436 4.776 4.340 0.000 0.000 0.278 6 Q C -2.522 173.541 176.000 0.106 0.000 1.097 6 Q CA -2.359 53.526 55.803 0.136 0.000 0.809 6 Q CB 2.268 31.122 28.738 0.192 0.000 1.391 6 Q HN 0.405 nan 8.270 nan 0.000 0.428 7 P HA 0.087 nan 4.420 nan 0.000 0.271 7 P C -2.371 174.971 177.300 0.071 0.000 1.216 7 P CA -1.201 61.938 63.100 0.064 0.000 0.776 7 P CB 0.795 32.523 31.700 0.047 0.000 0.881 8 P HA -0.123 nan 4.420 nan 0.000 0.216 8 P C 0.543 177.869 177.300 0.045 0.000 1.150 8 P CA 1.594 64.722 63.100 0.048 0.000 0.837 8 P CB 0.116 31.833 31.700 0.028 0.000 0.786 12 S N 3.029 118.690 115.700 -0.066 0.000 2.588 12 S HA 1.060 5.530 4.470 0.000 0.000 0.269 12 S C -0.689 173.882 174.600 -0.049 0.000 1.157 12 S CA -0.075 58.089 58.200 -0.060 0.000 0.824 12 S CB 1.708 64.852 63.200 -0.094 0.000 1.126 12 S HN 2.663 nan 8.310 nan 0.000 0.464 13 A N 0.268 123.071 122.820 -0.028 0.000 2.567 13 A HA 0.885 5.205 4.320 0.000 0.000 0.291 13 A C -0.390 177.198 177.584 0.007 0.000 1.048 13 A CA -0.463 51.562 52.037 -0.020 0.000 0.661 13 A CB 0.135 19.111 19.000 -0.040 0.000 1.288 13 A HN 2.166 nan 8.150 nan 0.000 0.424 14 A N 0.571 123.398 122.820 0.011 0.000 2.272 14 A HA 0.793 5.113 4.320 0.000 0.000 0.275 14 A C -2.557 175.036 177.584 0.016 0.000 1.096 14 A CA -1.461 50.593 52.037 0.028 0.000 0.822 14 A CB -0.543 18.473 19.000 0.027 0.000 1.088 14 A HN 0.509 nan 8.150 nan 0.000 0.495 15 P HA 0.285 nan 4.420 nan 0.000 0.269 15 P C 0.976 178.276 177.300 0.000 0.000 1.209 15 P CA 1.827 64.938 63.100 0.018 0.000 0.776 15 P CB 0.651 32.368 31.700 0.029 0.000 0.876 16 G N 0.115 108.907 108.800 -0.013 0.000 2.234 16 G HA2 -0.223 3.737 3.960 0.000 0.000 0.260 16 G HA3 -0.223 3.737 3.960 0.000 0.000 0.260 16 G C 0.439 175.317 174.900 -0.036 0.000 0.987 16 G CA -0.102 44.984 45.100 -0.023 0.000 0.625 16 G HN 0.520 nan 8.290 nan 0.000 0.532 17 Q N 0.029 119.806 119.800 -0.038 0.000 2.177 17 Q HA 0.686 5.026 4.340 0.000 0.000 0.183 17 Q C 0.075 176.029 176.000 -0.077 0.000 1.040 17 Q CA 0.142 55.915 55.803 -0.049 0.000 1.089 17 Q CB 0.504 29.219 28.738 -0.039 0.000 1.130 17 Q HN 0.448 nan 8.270 nan 0.000 0.575 18 K N -0.485 119.864 120.400 -0.085 0.000 2.443 18 K HA 0.683 5.004 4.320 0.000 0.000 0.251 18 K C -0.913 175.616 176.600 -0.118 0.000 0.972 18 K CA -0.781 55.436 56.287 -0.117 0.000 0.833 18 K CB 1.956 34.389 32.500 -0.112 0.000 1.317 18 K HN 0.432 nan 8.250 nan 0.000 0.441 19 V N -2.914 116.907 119.914 -0.155 0.000 3.147 19 V HA 0.871 4.991 4.120 0.000 0.000 0.306 19 V C -0.999 174.985 176.094 -0.184 0.000 1.209 19 V CA -0.828 61.382 62.300 -0.150 0.000 1.023 19 V CB 1.894 33.626 31.823 -0.152 0.000 1.059 19 V HN 0.923 nan 8.190 nan 0.000 0.435 20 T N -0.101 114.359 114.554 -0.158 0.000 2.876 20 T HA 0.832 5.182 4.350 0.000 0.000 0.289 20 T C -0.794 173.815 174.700 -0.152 0.000 1.014 20 T CA -0.520 61.475 62.100 -0.174 0.000 0.986 20 T CB 1.739 70.533 68.868 -0.124 0.000 1.021 20 T HN 0.810 nan 8.240 nan 0.000 0.458 21 I N 3.050 123.502 120.570 -0.196 0.000 2.410 21 I HA 0.350 4.520 4.170 0.000 0.000 0.286 21 I C 0.487 176.623 176.117 0.031 0.000 1.009 21 I CA -0.826 60.420 61.300 -0.091 0.000 1.111 21 I CB 2.020 39.943 38.000 -0.129 0.000 1.262 21 I HN 0.921 nan 8.210 nan 0.000 0.443 22 S N 4.544 120.317 115.700 0.121 0.000 2.610 22 S HA 0.478 4.948 4.470 0.000 0.000 0.273 22 S C -0.455 174.328 174.600 0.305 0.000 1.274 22 S CA -0.639 57.675 58.200 0.191 0.000 1.023 22 S CB 1.792 65.054 63.200 0.103 0.000 0.962 22 S HN 0.729 nan 8.310 nan 0.000 0.523 23 c N 2.920 121.698 118.600 0.297 0.000 2.478 23 c HA 0.709 5.279 4.570 0.000 0.000 0.334 23 c C -0.081 174.069 174.090 0.101 0.000 1.106 23 c CA -0.399 56.046 56.329 0.194 0.000 1.363 23 c CB 0.130 42.707 42.510 0.111 0.000 1.941 23 c HN 0.989 nan 8.230 nan 0.000 0.436 24 S N 3.933 119.673 115.700 0.067 0.000 2.462 24 S HA 0.859 5.329 4.470 0.000 0.000 0.294 24 S C 0.383 174.990 174.600 0.013 0.000 1.144 24 S CA 0.478 58.700 58.200 0.036 0.000 1.088 24 S CB 0.998 64.219 63.200 0.036 0.000 1.009 24 S HN 1.214 nan 8.310 nan 0.000 0.484 25 G N 2.107 110.903 108.800 -0.007 0.000 3.214 25 G HA2 0.561 4.521 3.960 0.000 0.000 0.188 25 G HA3 0.561 4.521 3.960 0.000 0.000 0.188 25 G C 0.369 175.251 174.900 -0.030 0.000 1.126 25 G CA 0.185 45.271 45.100 -0.023 0.000 0.796 25 G HN 1.040 nan 8.290 nan 0.000 0.631 26 S N -1.305 114.367 115.700 -0.047 0.000 3.472 26 S HA 0.145 4.615 4.470 0.000 0.000 0.247 26 S C 1.412 175.971 174.600 -0.069 0.000 1.084 26 S CA 1.475 59.647 58.200 -0.047 0.000 0.795 26 S CB -0.139 63.038 63.200 -0.039 0.000 0.892 26 S HN 1.483 nan 8.310 nan 0.000 0.513 27 N N 3.064 121.669 118.700 -0.158 0.000 3.070 27 N HA -0.348 4.392 4.740 0.000 0.000 0.180 27 N C 0.938 176.285 175.510 -0.272 0.000 0.295 27 N CA 2.224 55.142 53.050 -0.220 0.000 1.944 27 N CB -2.021 36.378 38.487 -0.146 0.000 1.313 27 N HN 0.495 nan 8.380 nan 0.000 0.398 28 I N 0.849 121.302 120.570 -0.194 0.000 2.194 28 I HA -0.183 3.987 4.170 0.000 0.000 0.246 28 I C 2.734 178.730 176.117 -0.203 0.000 1.093 28 I CA 1.959 63.147 61.300 -0.188 0.000 1.355 28 I CB -1.103 36.829 38.000 -0.113 0.000 1.046 28 I HN 0.664 nan 8.210 nan 0.000 0.413 29 G N 0.898 109.600 108.800 -0.164 0.000 2.440 29 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 29 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 29 G C 1.407 176.195 174.900 -0.187 0.000 1.154 29 G CA 0.985 45.995 45.100 -0.150 0.000 0.767 29 G HN 0.343 nan 8.290 nan 0.000 0.552 30 N N 0.408 118.973 118.700 -0.225 0.000 2.388 30 N HA 0.058 4.798 4.740 0.000 0.000 0.176 30 N C 0.416 175.722 175.510 -0.340 0.000 1.062 30 N CA 0.218 53.130 53.050 -0.231 0.000 0.895 30 N CB 0.206 38.584 38.487 -0.182 0.000 1.018 30 N HN 0.311 nan 8.380 nan 0.000 0.456 31 N N -0.246 118.146 118.700 -0.515 0.000 2.906 31 N HA 0.234 4.974 4.740 0.000 0.000 0.327 31 N C -0.847 174.309 175.510 -0.589 0.000 1.344 31 N CA -0.424 52.176 53.050 -0.751 0.000 0.823 31 N CB 0.236 37.684 38.487 -1.731 0.000 1.351 31 N HN -0.109 nan 8.380 nan 0.000 0.604 32 Y N 0.093 120.112 120.300 -0.469 0.000 2.310 32 Y HA 0.326 4.876 4.550 0.000 0.000 0.326 32 Y C 0.494 176.393 175.900 -0.002 0.000 1.151 32 Y CA -0.581 57.480 58.100 -0.065 0.000 1.195 32 Y CB 0.911 39.488 38.460 0.195 0.000 1.210 32 Y HN -0.001 nan 8.280 nan 0.000 0.483 33 V N 5.239 125.243 119.914 0.149 0.000 2.567 33 V HA 0.359 4.479 4.120 0.000 0.000 0.289 33 V C -0.044 176.133 176.094 0.139 0.000 1.049 33 V CA -0.766 61.581 62.300 0.079 0.000 0.969 33 V CB 1.128 32.958 31.823 0.013 0.000 0.995 33 V HN 0.567 nan 8.190 nan 0.000 0.471 34 L N 3.240 124.486 121.223 0.038 0.000 2.341 34 L HA 0.632 4.972 4.340 0.000 0.000 0.267 34 L C -1.273 175.473 176.870 -0.208 0.000 1.009 34 L CA -0.453 54.401 54.840 0.023 0.000 0.819 34 L CB 2.348 44.441 42.059 0.057 0.000 1.323 34 L HN 0.582 nan 8.230 nan 0.000 0.425 35 W N 0.423 121.648 121.300 -0.125 0.000 2.883 35 W HA 0.578 5.238 4.660 0.000 0.000 0.335 35 W C -1.061 175.249 176.519 -0.349 0.000 1.083 35 W CA -0.226 57.057 57.345 -0.104 0.000 1.233 35 W CB 1.625 31.083 29.460 -0.003 0.000 1.412 35 W HN 0.162 nan 8.180 nan 0.000 0.490 36 Y N 1.274 121.467 120.300 -0.179 0.000 2.485 36 Y HA 0.407 4.957 4.550 0.000 0.000 0.345 36 Y C -0.064 175.611 175.900 -0.374 0.000 0.998 36 Y CA -1.201 56.628 58.100 -0.451 0.000 1.059 36 Y CB 2.371 40.165 38.460 -1.110 0.000 1.234 36 Y HN 0.278 nan 8.280 nan 0.000 0.461 37 Q N 2.749 122.449 119.800 -0.167 0.000 2.333 37 Q HA 0.437 4.777 4.340 0.000 0.000 0.267 37 Q C -1.602 174.184 176.000 -0.355 0.000 1.012 37 Q CA -0.844 54.688 55.803 -0.451 0.000 0.824 37 Q CB 1.957 30.467 28.738 -0.380 0.000 1.290 37 Q HN 0.797 nan 8.270 nan 0.000 0.449 38 Q N 3.644 123.157 119.800 -0.479 0.000 2.285 38 Q HA 0.411 4.751 4.340 0.000 0.000 0.269 38 Q C -1.800 173.941 176.000 -0.432 0.000 1.030 38 Q CA -0.504 55.141 55.803 -0.262 0.000 0.788 38 Q CB 1.209 29.959 28.738 0.020 0.000 1.266 38 Q HN 0.560 nan 8.270 nan 0.000 0.438 39 F N 3.106 123.042 119.950 -0.023 0.000 2.440 39 F HA 0.519 5.046 4.527 0.000 0.000 0.328 39 F C -1.825 173.979 175.800 0.008 0.000 1.070 39 F CA -2.260 55.737 58.000 -0.004 0.000 1.011 39 F CB 0.893 39.894 39.000 0.002 0.000 1.226 39 F HN 0.479 nan 8.300 nan 0.000 0.491 40 P HA 0.105 nan 4.420 nan 0.000 0.262 40 P C 0.403 177.762 177.300 0.098 0.000 1.182 40 P CA 0.914 64.085 63.100 0.118 0.000 0.761 40 P CB 0.280 32.050 31.700 0.117 0.000 0.795 41 G N 1.821 110.655 108.800 0.058 0.000 2.203 41 G HA2 -0.216 3.744 3.960 0.000 0.000 0.263 41 G HA3 -0.216 3.744 3.960 0.000 0.000 0.263 41 G C 0.080 175.007 174.900 0.046 0.000 1.012 41 G CA 0.406 45.529 45.100 0.040 0.000 0.749 41 G HN 0.621 nan 8.290 nan 0.000 0.512 42 T N -0.358 114.235 114.554 0.066 0.000 2.906 42 T HA 0.758 5.108 4.350 0.000 0.000 0.295 42 T C 0.404 175.138 174.700 0.057 0.000 1.061 42 T CA 0.119 62.263 62.100 0.074 0.000 1.000 42 T CB 2.002 70.951 68.868 0.135 0.000 1.103 42 T HN 1.376 nan 8.240 nan 0.000 0.486 43 A N 2.822 125.668 122.820 0.044 0.000 2.445 43 A HA 0.562 4.882 4.320 0.000 0.000 0.242 43 A C -2.336 175.280 177.584 0.052 0.000 1.075 43 A CA -1.026 51.027 52.037 0.027 0.000 0.777 43 A CB -0.708 18.302 19.000 0.018 0.000 1.013 43 A HN 0.541 nan 8.150 nan 0.000 0.493 44 P HA 0.171 nan 4.420 nan 0.000 0.266 44 P C -0.576 176.814 177.300 0.151 0.000 1.195 44 P CA 0.175 63.324 63.100 0.081 0.000 0.768 44 P CB 0.441 32.142 31.700 0.001 0.000 0.838 45 K N 3.291 123.785 120.400 0.155 0.000 2.323 45 K HA 0.370 4.690 4.320 0.000 0.000 0.259 45 K C -0.855 175.779 176.600 0.056 0.000 0.947 45 K CA -0.978 55.377 56.287 0.114 0.000 0.819 45 K CB 0.712 33.245 32.500 0.056 0.000 1.109 45 K HN 0.230 nan 8.250 nan 0.000 0.429 46 L N 5.871 127.070 121.223 -0.040 0.000 2.477 46 L HA 0.073 4.413 4.340 0.000 0.000 0.272 46 L C 0.106 176.871 176.870 -0.176 0.000 1.157 46 L CA 0.622 55.283 54.840 -0.297 0.000 0.889 46 L CB 0.316 42.238 42.059 -0.228 0.000 1.158 46 L HN 0.902 nan 8.230 nan 0.000 0.473 47 L N 5.193 126.306 121.223 -0.183 0.000 2.362 47 L HA 0.294 4.634 4.340 0.000 0.000 0.204 47 L C -0.029 176.834 176.870 -0.011 0.000 1.060 47 L CA 0.142 54.909 54.840 -0.122 0.000 0.827 47 L CB 0.312 42.320 42.059 -0.084 0.000 1.027 47 L HN 0.469 nan 8.230 nan 0.000 0.474 48 I N -0.713 119.893 120.570 0.060 0.000 2.722 48 I HA 0.285 4.455 4.170 0.000 0.000 0.295 48 I C -1.210 175.009 176.117 0.170 0.000 1.161 48 I CA -0.598 60.776 61.300 0.122 0.000 1.032 48 I CB 1.903 40.037 38.000 0.223 0.000 1.244 48 I HN -0.011 nan 8.210 nan 0.000 0.421 49 Y N 0.742 121.087 120.300 0.074 0.000 2.581 49 Y HA 0.734 5.284 4.550 0.000 0.000 0.345 49 Y C 0.610 176.598 175.900 0.147 0.000 1.036 49 Y CA -1.158 56.996 58.100 0.090 0.000 1.042 49 Y CB 1.485 39.968 38.460 0.038 0.000 1.289 49 Y HN 0.804 nan 8.280 nan 0.000 0.471 50 G N 3.035 111.995 108.800 0.265 0.000 2.273 50 G HA2 -0.342 3.618 3.960 0.000 0.000 0.280 50 G HA3 -0.342 3.618 3.960 0.000 0.000 0.280 50 G C 0.340 175.399 174.900 0.265 0.000 1.047 50 G CA 0.672 45.934 45.100 0.269 0.000 0.869 50 G HN 1.157 nan 8.290 nan 0.000 0.502 51 N N -1.328 117.518 118.700 0.244 0.000 1.904 51 N HA -0.275 4.465 4.740 0.000 0.000 0.217 51 N C 1.034 176.616 175.510 0.120 0.000 1.020 51 N CA 2.725 55.878 53.050 0.172 0.000 3.606 51 N CB -1.326 37.229 38.487 0.114 0.000 0.733 51 N HN 1.299 nan 8.380 nan 0.000 0.351 52 N N -0.031 118.684 118.700 0.025 0.000 2.217 52 N HA 0.169 4.909 4.740 0.000 0.000 0.239 52 N C -0.872 174.562 175.510 -0.126 0.000 1.330 52 N CA -0.093 52.943 53.050 -0.023 0.000 0.838 52 N CB 0.407 38.890 38.487 -0.006 0.000 1.287 52 N HN 0.198 nan 8.380 nan 0.000 0.498 53 K N 0.804 121.009 120.400 -0.325 0.000 2.156 53 K HA 0.418 4.738 4.320 0.000 0.000 0.271 53 K C -0.316 176.023 176.600 -0.434 0.000 0.995 53 K CA -0.520 55.450 56.287 -0.527 0.000 0.890 53 K CB 1.864 33.727 32.500 -1.061 0.000 1.073 53 K HN 0.048 nan 8.250 nan 0.000 0.454 54 R N 2.792 123.212 120.500 -0.133 0.000 2.346 54 R HA 0.300 4.640 4.340 0.000 0.000 0.311 54 R C -2.342 174.079 176.300 0.201 0.000 0.983 54 R CA -1.885 54.241 56.100 0.043 0.000 0.880 54 R CB 0.960 31.288 30.300 0.047 0.000 1.100 54 R HN 0.385 nan 8.270 nan 0.000 0.453 55 P HA -0.005 nan 4.420 nan 0.000 0.274 55 P C -0.495 176.865 177.300 0.100 0.000 1.246 55 P CA -0.412 62.808 63.100 0.200 0.000 0.795 55 P CB 0.766 32.520 31.700 0.091 0.000 1.006 56 S N 0.430 116.172 115.700 0.070 0.000 2.549 56 S HA 0.348 4.818 4.470 0.000 0.000 0.286 56 S C 1.349 175.968 174.600 0.032 0.000 1.314 56 S CA 1.061 59.289 58.200 0.048 0.000 1.062 56 S CB -1.147 62.073 63.200 0.034 0.000 0.865 56 S HN 0.860 nan 8.310 nan 0.000 0.498 57 G N 3.810 112.630 108.800 0.033 0.000 2.279 57 G HA2 -0.185 3.775 3.960 0.000 0.000 0.223 57 G HA3 -0.185 3.775 3.960 0.000 0.000 0.223 57 G C 0.037 174.952 174.900 0.026 0.000 1.015 57 G CA -0.005 45.111 45.100 0.026 0.000 0.621 57 G HN 0.691 nan 8.290 nan 0.000 0.506 58 I N 4.103 124.684 120.570 0.018 0.000 2.337 58 I HA 0.314 4.484 4.170 0.000 0.000 0.291 58 I C -1.447 174.725 176.117 0.093 0.000 1.046 58 I CA -2.809 58.491 61.300 0.001 0.000 1.324 58 I CB 0.353 38.316 38.000 -0.062 0.000 1.409 58 I HN 0.058 nan 8.210 nan 0.000 0.494 59 P HA 0.083 nan 4.420 nan 0.000 0.272 59 P C 0.058 177.476 177.300 0.196 0.000 1.230 59 P CA -0.210 62.993 63.100 0.173 0.000 0.788 59 P CB 0.745 32.553 31.700 0.181 0.000 0.949 60 D N 0.714 121.178 120.400 0.107 0.000 2.403 60 D HA -0.137 4.503 4.640 0.000 0.000 0.227 60 D C 1.364 177.684 176.300 0.033 0.000 0.995 60 D CA 0.738 54.781 54.000 0.071 0.000 0.928 60 D CB -0.465 40.355 40.800 0.033 0.000 0.887 60 D HN 0.313 nan 8.370 nan 0.000 0.529 61 R N -0.676 119.837 120.500 0.023 0.000 2.148 61 R HA 0.044 4.384 4.340 0.000 0.000 0.227 61 R C 0.019 176.150 176.300 -0.281 0.000 1.103 61 R CA 0.408 56.417 56.100 -0.152 0.000 0.983 61 R CB -0.185 29.968 30.300 -0.246 0.000 0.874 61 R HN 0.224 nan 8.270 nan 0.000 0.451 62 F N 0.851 120.770 119.950 -0.052 0.000 2.404 62 F HA 0.172 4.699 4.527 0.000 0.000 0.345 62 F C 0.587 176.330 175.800 -0.096 0.000 1.110 62 F CA -0.381 57.568 58.000 -0.085 0.000 1.130 62 F CB 1.471 40.443 39.000 -0.048 0.000 1.129 62 F HN -0.118 nan 8.300 nan 0.000 0.500 63 S N 1.488 117.185 115.700 -0.005 0.000 2.579 63 S HA 0.949 5.419 4.470 0.000 0.000 0.272 63 S C -0.707 173.824 174.600 -0.115 0.000 1.141 63 S CA -0.801 57.373 58.200 -0.045 0.000 0.843 63 S CB 1.842 65.003 63.200 -0.064 0.000 1.122 63 S HN 0.929 nan 8.310 nan 0.000 0.468 64 G N 0.187 108.942 108.800 -0.074 0.000 2.619 64 G HA2 0.780 4.740 3.960 0.000 0.000 0.296 64 G HA3 0.780 4.740 3.960 0.000 0.000 0.296 64 G C -0.950 173.953 174.900 0.004 0.000 1.334 64 G CA -0.489 44.571 45.100 -0.067 0.000 0.934 64 G HN 1.703 nan 8.290 nan 0.000 0.476 65 S N -0.533 115.197 115.700 0.049 0.000 2.547 65 S HA 0.754 5.224 4.470 0.000 0.000 0.270 65 S C -1.243 173.410 174.600 0.088 0.000 1.150 65 S CA -0.963 57.265 58.200 0.047 0.000 0.850 65 S CB 2.440 65.645 63.200 0.008 0.000 1.118 65 S HN 0.873 nan 8.310 nan 0.000 0.461 66 K N 0.405 120.835 120.400 0.050 0.000 2.427 66 K HA 0.683 5.003 4.320 0.000 0.000 0.252 66 K C -1.630 174.970 176.600 -0.000 0.000 0.931 66 K CA -0.394 55.913 56.287 0.035 0.000 0.793 66 K CB 2.046 34.544 32.500 -0.002 0.000 1.211 66 K HN 0.720 nan 8.250 nan 0.000 0.426 67 S N 2.856 118.555 115.700 -0.001 0.000 2.737 67 S HA 0.559 5.029 4.470 0.000 0.000 0.269 67 S C 0.127 174.714 174.600 -0.022 0.000 1.150 67 S CA 0.525 58.716 58.200 -0.014 0.000 1.077 67 S CB 0.611 63.807 63.200 -0.005 0.000 1.075 67 S HN 1.149 nan 8.310 nan 0.000 0.476 68 G N 3.873 112.650 108.800 -0.038 0.000 2.543 68 G HA2 -0.324 3.636 3.960 0.000 0.000 0.286 68 G HA3 -0.324 3.636 3.960 0.000 0.000 0.286 68 G C 0.697 175.567 174.900 -0.051 0.000 1.153 68 G CA 0.965 46.041 45.100 -0.041 0.000 0.968 68 G HN 1.799 nan 8.290 nan 0.000 0.544 69 T N -1.879 112.651 114.554 -0.039 0.000 3.214 69 T HA 0.672 5.022 4.350 0.000 0.000 0.264 69 T C 0.370 175.055 174.700 -0.026 0.000 1.012 69 T CA 0.988 63.061 62.100 -0.044 0.000 0.901 69 T CB 0.281 69.124 68.868 -0.040 0.000 1.070 69 T HN 0.975 nan 8.240 nan 0.000 0.561 70 S N 0.426 116.121 115.700 -0.008 0.000 2.595 70 S HA 0.882 5.352 4.470 0.000 0.000 0.281 70 S C -0.795 173.839 174.600 0.056 0.000 1.117 70 S CA -0.811 57.404 58.200 0.026 0.000 0.873 70 S CB 1.931 65.153 63.200 0.036 0.000 1.108 70 S HN 0.722 nan 8.310 nan 0.000 0.477 71 A N 1.059 123.955 122.820 0.128 0.000 2.527 71 A HA 0.932 5.252 4.320 0.000 0.000 0.293 71 A C -0.900 176.897 177.584 0.356 0.000 1.117 71 A CA -0.708 51.467 52.037 0.229 0.000 0.723 71 A CB 1.696 20.856 19.000 0.267 0.000 1.313 71 A HN 0.608 nan 8.150 nan 0.000 0.411 72 T N 0.759 115.498 114.554 0.308 0.000 2.933 72 T HA 0.540 4.890 4.350 0.000 0.000 0.305 72 T C -1.436 173.119 174.700 -0.243 0.000 1.092 72 T CA -0.297 61.865 62.100 0.103 0.000 1.008 72 T CB 1.388 70.258 68.868 0.003 0.000 1.102 72 T HN 0.835 nan 8.240 nan 0.000 0.469 73 L N 2.526 123.324 121.223 -0.708 0.000 2.305 73 L HA 0.833 5.173 4.340 0.000 0.000 0.284 73 L C 0.069 176.619 176.870 -0.535 0.000 1.013 73 L CA 0.044 54.291 54.840 -0.989 0.000 0.819 73 L CB 0.959 41.962 42.059 -1.760 0.000 1.227 73 L HN 0.794 nan 8.230 nan 0.000 0.417 74 G N 5.871 114.447 108.800 -0.374 0.000 2.416 74 G HA2 0.689 4.649 3.960 0.000 0.000 0.329 74 G HA3 0.689 4.649 3.960 0.000 0.000 0.329 74 G C -1.130 173.572 174.900 -0.331 0.000 1.173 74 G CA -0.478 44.447 45.100 -0.293 0.000 0.929 74 G HN 0.599 nan 8.290 nan 0.000 0.475 75 I N 1.880 122.230 120.570 -0.367 0.000 2.468 75 I HA 0.322 4.492 4.170 0.000 0.000 0.285 75 I C 0.248 176.149 176.117 -0.361 0.000 1.039 75 I CA -0.716 60.280 61.300 -0.506 0.000 1.074 75 I CB 2.426 40.066 38.000 -0.601 0.000 1.228 75 I HN 0.617 nan 8.210 nan 0.000 0.436 76 T N 0.814 115.170 114.554 -0.330 0.000 2.948 76 T HA 0.635 4.985 4.350 0.000 0.000 0.285 76 T C 0.870 175.454 174.700 -0.193 0.000 1.019 76 T CA -0.175 61.798 62.100 -0.212 0.000 1.013 76 T CB 1.727 70.502 68.868 -0.154 0.000 1.117 76 T HN 1.033 nan 8.240 nan 0.000 0.533 77 G N 0.909 109.635 108.800 -0.124 0.000 2.366 77 G HA2 -0.203 3.757 3.960 0.000 0.000 0.299 77 G HA3 -0.203 3.757 3.960 0.000 0.000 0.299 77 G C 0.073 174.922 174.900 -0.085 0.000 1.020 77 G CA 0.082 45.130 45.100 -0.087 0.000 1.026 77 G HN 0.976 nan 8.290 nan 0.000 0.512 78 L N -0.350 120.819 121.223 -0.090 0.000 2.653 78 L HA -0.006 4.334 4.340 0.000 0.000 0.288 78 L C 0.975 177.840 176.870 -0.007 0.000 1.243 78 L CA 0.810 55.612 54.840 -0.063 0.000 0.906 78 L CB 0.306 42.336 42.059 -0.048 0.000 1.154 78 L HN 0.380 nan 8.230 nan 0.000 0.498 79 Q N 1.374 121.191 119.800 0.028 0.000 2.312 79 Q HA 0.182 4.522 4.340 0.000 0.000 0.263 79 Q C 1.114 177.176 176.000 0.103 0.000 0.995 79 Q CA -0.163 55.679 55.803 0.066 0.000 0.853 79 Q CB 2.007 30.798 28.738 0.088 0.000 1.300 79 Q HN 0.784 nan 8.270 nan 0.000 0.448 80 T N -1.675 112.937 114.554 0.096 0.000 2.822 80 T HA -0.156 4.194 4.350 0.000 0.000 0.270 80 T C 1.569 176.365 174.700 0.160 0.000 1.064 80 T CA 1.407 63.578 62.100 0.119 0.000 1.131 80 T CB -0.194 68.731 68.868 0.095 0.000 0.858 80 T HN 0.785 nan 8.240 nan 0.000 0.483 81 G N 1.066 109.959 108.800 0.155 0.000 2.625 81 G HA2 -0.055 3.905 3.960 0.000 0.000 0.214 81 G HA3 -0.055 3.905 3.960 0.000 0.000 0.214 81 G C 1.088 176.205 174.900 0.362 0.000 1.132 81 G CA 0.458 45.672 45.100 0.190 0.000 0.782 81 G HN 0.484 nan 8.290 nan 0.000 0.538 82 D N 0.070 120.674 120.400 0.339 0.000 2.348 82 D HA 0.002 4.642 4.640 0.000 0.000 0.211 82 D C 0.968 177.519 176.300 0.418 0.000 0.998 82 D CA 0.039 54.300 54.000 0.436 0.000 0.873 82 D CB 0.176 41.163 40.800 0.312 0.000 0.925 82 D HN 0.468 nan 8.370 nan 0.000 0.524 83 E N 0.858 121.264 120.200 0.345 0.000 2.491 83 E HA 0.251 4.601 4.350 0.000 0.000 0.250 83 E C -0.500 176.249 176.600 0.247 0.000 1.061 83 E CA -0.250 56.322 56.400 0.286 0.000 0.942 83 E CB 0.205 30.055 29.700 0.251 0.000 0.957 83 E HN 0.133 nan 8.360 nan 0.000 0.480 84 A N 4.609 127.493 122.820 0.107 0.000 2.457 84 A HA 0.305 4.625 4.320 0.000 0.000 0.305 84 A C -1.588 175.885 177.584 -0.184 0.000 1.110 84 A CA -0.913 50.976 52.037 -0.248 0.000 0.616 84 A CB 1.002 19.379 19.000 -1.037 0.000 1.371 84 A HN 0.590 nan 8.150 nan 0.000 0.525 85 D N -0.030 120.164 120.400 -0.342 0.000 2.163 85 D HA 0.612 5.252 4.640 0.000 0.000 0.248 85 D C -1.584 174.530 176.300 -0.311 0.000 1.035 85 D CA 0.698 54.627 54.000 -0.118 0.000 0.872 85 D CB 1.174 41.970 40.800 -0.006 0.000 1.183 85 D HN 0.370 nan 8.370 nan 0.000 0.445 86 Y N 1.167 121.578 120.300 0.186 0.000 2.391 86 Y HA 0.404 4.954 4.550 0.000 0.000 0.341 86 Y C -0.239 175.922 175.900 0.434 0.000 0.965 86 Y CA -1.220 57.031 58.100 0.250 0.000 1.067 86 Y CB 1.384 39.979 38.460 0.225 0.000 1.199 86 Y HN 0.205 nan 8.280 nan 0.000 0.450 87 F N 0.845 121.043 119.950 0.414 0.000 2.578 87 F HA 0.819 5.347 4.527 0.000 0.000 0.311 87 F C -0.576 175.327 175.800 0.172 0.000 1.094 87 F CA -1.866 56.303 58.000 0.281 0.000 0.923 87 F CB 0.274 39.356 39.000 0.137 0.000 1.230 87 F HN 0.537 nan 8.300 nan 0.000 0.450 88 c N 1.576 120.129 118.600 -0.078 0.000 2.362 88 c HA 1.015 5.585 4.570 0.000 0.000 0.363 88 c C 0.113 174.195 174.090 -0.012 0.000 1.220 88 c CA -0.068 55.877 56.329 -0.640 0.000 2.379 88 c CB 0.349 42.134 42.510 -1.208 0.000 2.351 88 c HN 1.438 nan 8.230 nan 0.000 0.582 89 A N 0.685 123.470 122.820 -0.058 0.000 2.605 89 A HA 0.881 5.201 4.320 0.000 0.000 0.294 89 A C -0.520 177.139 177.584 0.126 0.000 1.062 89 A CA 0.222 52.337 52.037 0.130 0.000 0.682 89 A CB 1.464 20.712 19.000 0.412 0.000 1.278 89 A HN 1.591 nan 8.150 nan 0.000 0.410 90 T N -0.770 113.885 114.554 0.169 0.000 2.649 90 T HA 0.694 5.044 4.350 0.000 0.000 0.305 90 T C -1.937 172.953 174.700 0.317 0.000 1.409 90 T CA 0.265 62.516 62.100 0.252 0.000 1.021 90 T CB 0.424 69.246 68.868 -0.076 0.000 1.726 90 T HN 1.749 nan 8.240 nan 0.000 0.475 91 W N 0.792 122.064 121.300 -0.047 0.000 2.882 91 W HA 0.822 5.482 4.660 0.000 0.000 0.345 91 W C -1.030 175.412 176.519 -0.129 0.000 1.125 91 W CA -0.829 56.404 57.345 -0.186 0.000 1.167 91 W CB 0.329 29.512 29.460 -0.461 0.000 1.431 91 W HN 0.666 nan 8.180 nan 0.000 0.543 92 D N 0.102 120.529 120.400 0.044 0.000 2.283 92 D HA 0.277 4.917 4.640 0.000 0.000 0.248 92 D C 0.445 176.760 176.300 0.025 0.000 1.072 92 D CA -0.303 53.681 54.000 -0.026 0.000 0.929 92 D CB 1.914 42.715 40.800 0.002 0.000 1.182 92 D HN 0.400 nan 8.370 nan 0.000 0.433 93 S N 1.042 116.722 115.700 -0.032 0.000 2.631 93 S HA 0.157 4.627 4.470 0.000 0.000 0.217 93 S C 1.604 176.216 174.600 0.021 0.000 0.958 93 S CA 0.082 58.286 58.200 0.007 0.000 0.920 93 S CB 0.392 63.569 63.200 -0.039 0.000 0.776 93 S HN 0.626 nan 8.310 nan 0.000 0.517 94 G N 1.543 110.353 108.800 0.016 0.000 2.424 94 G HA2 0.164 4.124 3.960 0.000 0.000 0.214 94 G HA3 0.164 4.124 3.960 0.000 0.000 0.214 94 G C -0.522 174.388 174.900 0.015 0.000 1.202 94 G CA 0.347 45.454 45.100 0.012 0.000 0.793 94 G HN 0.482 nan 8.290 nan 0.000 0.534 95 D N -3.480 116.920 120.400 -0.000 0.000 10.681 95 D HA -0.083 4.557 4.640 0.000 0.000 0.289 95 D C -1.190 175.126 176.300 0.028 0.000 3.080 95 D CA -0.279 53.734 54.000 0.023 0.000 2.902 95 D CB -0.807 40.023 40.800 0.051 0.000 1.440 95 D HN 0.362 nan 8.370 nan 0.000 0.933 96 W N 1.291 122.584 121.300 -0.012 0.000 2.238 96 W HA 0.487 5.147 4.660 0.000 0.000 0.321 96 W C 0.632 176.916 176.519 -0.391 0.000 1.293 96 W CA -0.297 56.959 57.345 -0.149 0.000 1.204 96 W CB 0.971 30.340 29.460 -0.152 0.000 1.167 96 W HN 0.365 nan 8.180 nan 0.000 0.553 97 V N 1.597 121.355 119.914 -0.259 0.000 2.914 97 V HA 0.717 4.837 4.120 0.000 0.000 0.314 97 V C -1.052 174.698 176.094 -0.573 0.000 1.084 97 V CA -1.470 60.631 62.300 -0.332 0.000 0.963 97 V CB 1.700 33.472 31.823 -0.085 0.000 1.025 97 V HN 0.379 nan 8.190 nan 0.000 0.432 98 F N 0.668 120.684 119.950 0.109 0.000 2.603 98 F HA 0.884 5.412 4.527 0.000 0.000 0.317 98 F C 0.916 176.744 175.800 0.047 0.000 1.066 98 F CA -0.356 57.698 58.000 0.091 0.000 0.941 98 F CB 2.081 41.092 39.000 0.018 0.000 1.291 98 F HN 0.901 nan 8.300 nan 0.000 0.472 99 G N -0.249 108.717 108.800 0.277 0.000 2.537 99 G HA2 0.417 4.377 3.960 0.000 0.000 0.273 99 G HA3 0.417 4.377 3.960 0.000 0.000 0.273 99 G C 0.867 175.851 174.900 0.140 0.000 1.189 99 G CA -0.271 44.928 45.100 0.166 0.000 0.881 99 G HN 0.964 nan 8.290 nan 0.000 0.535 100 G N -0.907 107.952 108.800 0.098 0.000 2.509 100 G HA2 0.434 4.394 3.960 0.000 0.000 0.218 100 G HA3 0.434 4.394 3.960 0.000 0.000 0.218 100 G C 1.009 175.941 174.900 0.053 0.000 1.124 100 G CA 0.995 46.125 45.100 0.050 0.000 0.776 100 G HN 2.005 nan 8.290 nan 0.000 0.547 101 G N -2.040 106.849 108.800 0.149 0.000 2.784 101 G HA2 0.198 4.158 3.960 0.000 0.000 0.686 101 G HA3 0.198 4.158 3.960 0.000 0.000 0.686 101 G C -0.609 174.411 174.900 0.200 0.000 1.156 101 G CA -0.383 44.845 45.100 0.212 0.000 0.757 101 G HN 0.607 nan 8.290 nan 0.000 0.642 102 T N 1.764 116.479 114.554 0.268 0.000 2.812 102 T HA 0.565 4.915 4.350 0.000 0.000 0.282 102 T C 0.071 174.905 174.700 0.223 0.000 0.990 102 T CA -0.607 61.624 62.100 0.219 0.000 0.960 102 T CB 1.755 70.765 68.868 0.236 0.000 0.948 102 T HN 0.742 nan 8.240 nan 0.000 0.438 103 K N 3.266 123.748 120.400 0.138 0.000 2.285 103 K HA 0.467 4.787 4.320 0.000 0.000 0.286 103 K C -0.897 175.772 176.600 0.115 0.000 1.072 103 K CA -0.907 55.452 56.287 0.119 0.000 0.913 103 K CB 0.147 32.678 32.500 0.052 0.000 1.067 103 K HN 0.425 nan 8.250 nan 0.000 0.479 104 L N 4.511 125.847 121.223 0.188 0.000 2.264 104 L HA 0.460 4.800 4.340 0.000 0.000 0.289 104 L C -0.368 176.565 176.870 0.106 0.000 1.044 104 L CA 0.557 55.478 54.840 0.136 0.000 0.807 104 L CB 1.168 43.339 42.059 0.188 0.000 1.192 104 L HN 0.801 nan 8.230 nan 0.000 0.425 105 T N 4.456 119.030 114.554 0.032 0.000 2.849 105 T HA 0.596 4.946 4.350 0.000 0.000 0.272 105 T C -0.608 174.121 174.700 0.048 0.000 1.046 105 T CA -0.582 61.534 62.100 0.026 0.000 0.983 105 T CB 0.656 69.455 68.868 -0.115 0.000 1.721 105 T HN 0.462 nan 8.240 nan 0.000 0.594 106 L N 1.760 123.068 121.223 0.141 0.000 2.372 106 L HA 0.429 4.769 4.340 0.000 0.000 0.273 106 L C 0.306 177.305 176.870 0.214 0.000 0.989 106 L CA -0.534 54.446 54.840 0.233 0.000 0.841 106 L CB 1.818 43.972 42.059 0.160 0.000 1.225 106 L HN 0.755 nan 8.230 nan 0.000 0.414 107 S N 0.950 116.805 115.700 0.259 0.000 2.666 107 S HA 0.214 4.684 4.470 0.000 0.000 0.239 107 S C 0.020 174.623 174.600 0.005 0.000 1.031 107 S CA -0.432 57.832 58.200 0.107 0.000 1.015 107 S CB 0.324 63.580 63.200 0.093 0.000 0.981 107 S HN 0.714 nan 8.310 nan 0.000 0.547 108 Q N 0.149 119.944 119.800 -0.008 0.000 2.575 108 Q HA 0.557 4.897 4.340 0.000 0.000 0.290 108 Q C -3.348 172.678 176.000 0.045 0.000 0.963 108 Q CA -2.030 53.714 55.803 -0.099 0.000 0.783 108 Q CB 0.620 29.157 28.738 -0.336 0.000 1.467 108 Q HN 0.029 nan 8.270 nan 0.000 0.402 109 P HA 0.047 nan 4.420 nan 0.000 0.269 109 P C -0.885 176.549 177.300 0.223 0.000 1.209 109 P CA -0.005 63.166 63.100 0.118 0.000 0.776 109 P CB 0.714 32.455 31.700 0.068 0.000 0.876 110 K N 0.950 121.501 120.400 0.251 0.000 2.436 110 K HA 0.414 4.734 4.320 0.000 0.000 0.275 110 K C 0.142 176.906 176.600 0.274 0.000 0.999 110 K CA -0.009 56.474 56.287 0.325 0.000 0.980 110 K CB 0.370 33.003 32.500 0.222 0.000 0.919 110 K HN 0.550 nan 8.250 nan 0.000 0.484 111 A N 1.698 124.714 122.820 0.327 0.000 2.353 111 A HA 0.574 4.894 4.320 0.000 0.000 0.299 111 A C -0.540 177.104 177.584 0.100 0.000 1.089 111 A CA -0.764 51.388 52.037 0.192 0.000 0.736 111 A CB 1.324 20.420 19.000 0.161 0.000 1.195 111 A HN 0.740 nan 8.150 nan 0.000 0.447 112 A N 4.114 126.971 122.820 0.062 0.000 2.386 112 A HA 0.677 4.997 4.320 0.000 0.000 0.248 112 A C -2.124 175.416 177.584 -0.073 0.000 1.082 112 A CA -1.129 50.888 52.037 -0.034 0.000 0.789 112 A CB -0.312 18.711 19.000 0.037 0.000 1.025 112 A HN 0.630 nan 8.150 nan 0.000 0.490 113 P HA 0.191 nan 4.420 nan 0.000 0.275 113 P C -0.574 176.720 177.300 -0.009 0.000 1.228 113 P CA -0.144 62.942 63.100 -0.024 0.000 0.786 113 P CB 0.998 32.578 31.700 -0.200 0.000 0.927 114 S N 0.925 116.647 115.700 0.037 0.000 2.480 114 S HA 0.390 4.860 4.470 0.000 0.000 0.286 114 S C 0.016 174.607 174.600 -0.015 0.000 1.180 114 S CA -0.534 57.668 58.200 0.005 0.000 1.075 114 S CB 0.592 63.803 63.200 0.018 0.000 0.996 114 S HN 0.219 nan 8.310 nan 0.000 0.487 115 V N 3.387 123.266 119.914 -0.058 0.000 2.604 115 V HA 0.590 4.710 4.120 0.000 0.000 0.305 115 V C -0.134 175.882 176.094 -0.130 0.000 1.043 115 V CA -0.601 61.642 62.300 -0.095 0.000 0.888 115 V CB 2.115 33.861 31.823 -0.129 0.000 0.995 115 V HN 0.870 nan 8.190 nan 0.000 0.429 116 T N 5.620 120.073 114.554 -0.167 0.000 2.879 116 T HA 0.568 4.918 4.350 0.000 0.000 0.290 116 T C -1.047 173.441 174.700 -0.352 0.000 0.993 116 T CA -0.292 61.630 62.100 -0.298 0.000 0.975 116 T CB 1.454 70.106 68.868 -0.361 0.000 0.981 116 T HN 0.427 nan 8.240 nan 0.000 0.439 117 L N 4.415 125.419 121.223 -0.365 0.000 2.298 117 L HA 0.714 5.054 4.340 0.000 0.000 0.284 117 L C -1.681 175.045 176.870 -0.240 0.000 1.013 117 L CA -0.588 54.121 54.840 -0.219 0.000 0.824 117 L CB 0.139 42.139 42.059 -0.099 0.000 1.221 117 L HN 0.476 nan 8.230 nan 0.000 0.418 118 F N 6.710 126.673 119.950 0.021 0.000 2.422 118 F HA 0.704 5.231 4.527 0.000 0.000 0.333 118 F C -1.874 173.912 175.800 -0.023 0.000 1.095 118 F CA -1.790 56.212 58.000 0.003 0.000 1.038 118 F CB 1.172 40.159 39.000 -0.022 0.000 1.156 118 F HN 0.432 nan 8.300 nan 0.000 0.483 119 P HA 0.296 nan 4.420 nan 0.000 0.281 119 P C -2.825 174.312 177.300 -0.272 0.000 1.281 119 P CA -2.003 61.037 63.100 -0.099 0.000 0.811 119 P CB 0.684 32.416 31.700 0.053 0.000 1.154 120 P HA 0.048 nan 4.420 nan 0.000 0.275 120 P C 0.175 177.270 177.300 -0.341 0.000 1.227 120 P CA 0.173 62.961 63.100 -0.521 0.000 0.781 120 P CB 0.312 31.535 31.700 -0.795 0.000 0.906 121 S N 1.030 116.608 115.700 -0.203 0.000 2.603 121 S HA 0.093 4.563 4.470 0.000 0.000 0.268 121 S C 1.563 176.105 174.600 -0.096 0.000 1.317 121 S CA 0.016 58.144 58.200 -0.119 0.000 1.012 121 S CB 0.210 63.351 63.200 -0.099 0.000 0.926 121 S HN 0.515 nan 8.310 nan 0.000 0.539 122 S N 0.702 116.377 115.700 -0.041 0.000 2.399 122 S HA -0.157 4.313 4.470 0.000 0.000 0.231 122 S C 1.403 175.988 174.600 -0.024 0.000 1.022 122 S CA 1.039 59.231 58.200 -0.013 0.000 0.983 122 S CB -0.770 62.439 63.200 0.014 0.000 0.803 122 S HN 0.824 nan 8.310 nan 0.000 0.480 123 E N 1.239 121.418 120.200 -0.035 0.000 2.077 123 E HA -0.173 4.177 4.350 0.000 0.000 0.193 123 E C 2.216 178.790 176.600 -0.044 0.000 0.989 123 E CA 1.248 57.627 56.400 -0.034 0.000 0.800 123 E CB -0.160 29.518 29.700 -0.037 0.000 0.746 123 E HN 0.778 nan 8.360 nan 0.000 0.452 124 E N 0.945 121.105 120.200 -0.066 0.000 2.072 124 E HA -0.161 4.189 4.350 0.000 0.000 0.191 124 E C 2.191 178.750 176.600 -0.070 0.000 0.985 124 E CA 0.466 56.821 56.400 -0.075 0.000 0.801 124 E CB 0.043 29.679 29.700 -0.106 0.000 0.750 124 E HN 0.189 nan 8.360 nan 0.000 0.452 125 L N 0.623 121.801 121.223 -0.075 0.000 2.079 125 L HA -0.216 4.124 4.340 0.000 0.000 0.210 125 L C 2.514 179.378 176.870 -0.010 0.000 1.081 125 L CA 1.311 56.126 54.840 -0.043 0.000 0.752 125 L CB -0.357 41.692 42.059 -0.017 0.000 0.896 125 L HN 0.209 nan 8.230 nan 0.000 0.433 126 Q N -0.460 119.335 119.800 -0.010 0.000 2.488 126 Q HA -0.020 4.320 4.340 0.000 0.000 0.211 126 Q C 1.675 177.671 176.000 -0.007 0.000 0.967 126 Q CA 0.806 56.608 55.803 -0.001 0.000 0.926 126 Q CB 0.041 28.779 28.738 -0.000 0.000 0.992 126 Q HN 0.501 nan 8.270 nan 0.000 0.506 127 A N 0.861 123.671 122.820 -0.018 0.000 2.379 127 A HA 0.095 4.415 4.320 0.000 0.000 0.236 127 A C 0.380 177.954 177.584 -0.017 0.000 1.272 127 A CA -0.084 51.941 52.037 -0.019 0.000 0.886 127 A CB -0.047 18.936 19.000 -0.028 0.000 0.962 127 A HN 0.426 nan 8.150 nan 0.000 0.504 128 N N -0.850 117.844 118.700 -0.011 0.000 2.754 128 N HA -0.162 4.578 4.740 0.000 0.000 0.248 128 N C -0.581 174.922 175.510 -0.012 0.000 1.093 128 N CA 1.571 54.619 53.050 -0.003 0.000 0.699 128 N CB -1.304 37.183 38.487 0.000 0.000 1.016 128 N HN 0.695 nan 8.380 nan 0.000 0.552 129 K N -0.804 119.578 120.400 -0.030 0.000 2.512 129 K HA 0.870 5.190 4.320 0.000 0.000 0.263 129 K C -1.353 175.195 176.600 -0.086 0.000 0.966 129 K CA -0.406 55.853 56.287 -0.047 0.000 0.851 129 K CB 2.047 34.516 32.500 -0.052 0.000 1.395 129 K HN 0.135 nan 8.250 nan 0.000 0.440 130 A N 1.055 123.811 122.820 -0.108 0.000 2.429 130 A HA 0.607 4.927 4.320 0.000 0.000 0.289 130 A C -1.287 176.178 177.584 -0.197 0.000 1.043 130 A CA -0.605 51.310 52.037 -0.204 0.000 0.722 130 A CB 1.493 20.364 19.000 -0.214 0.000 1.243 130 A HN 0.470 nan 8.150 nan 0.000 0.415 131 T N 2.780 117.201 114.554 -0.222 0.000 2.841 131 T HA 0.550 4.900 4.350 0.000 0.000 0.285 131 T C -0.780 173.813 174.700 -0.178 0.000 0.991 131 T CA -0.298 61.715 62.100 -0.146 0.000 0.966 131 T CB 0.914 69.768 68.868 -0.023 0.000 0.962 131 T HN 0.403 nan 8.240 nan 0.000 0.438 132 L N 3.324 124.433 121.223 -0.191 0.000 2.289 132 L HA 0.592 4.932 4.340 0.000 0.000 0.285 132 L C -0.326 176.559 176.870 0.025 0.000 1.049 132 L CA -0.443 54.335 54.840 -0.103 0.000 0.804 132 L CB 1.507 43.507 42.059 -0.099 0.000 1.195 132 L HN 0.423 nan 8.230 nan 0.000 0.428 133 V N 2.289 122.264 119.914 0.101 0.000 2.378 133 V HA 0.308 4.428 4.120 0.000 0.000 0.288 133 V C -0.514 175.628 176.094 0.080 0.000 1.016 133 V CA -0.630 61.660 62.300 -0.018 0.000 0.840 133 V CB 1.611 33.436 31.823 0.002 0.000 0.994 133 V HN 0.856 nan 8.190 nan 0.000 0.431 134 c N 7.701 126.316 118.600 0.025 0.000 2.271 134 c HA 0.655 5.226 4.570 0.000 0.000 0.323 134 c C -0.179 173.868 174.090 -0.072 0.000 1.245 134 c CA -0.595 55.714 56.329 -0.033 0.000 1.548 134 c CB -0.925 41.509 42.510 -0.126 0.000 2.214 134 c HN 0.842 nan 8.230 nan 0.000 0.477 135 L N 7.376 128.571 121.223 -0.046 0.000 2.282 135 L HA 0.603 4.943 4.340 0.000 0.000 0.288 135 L C -0.292 176.581 176.870 0.006 0.000 1.033 135 L CA -0.276 54.569 54.840 0.008 0.000 0.807 135 L CB 1.122 43.222 42.059 0.069 0.000 1.209 135 L HN 0.525 nan 8.230 nan 0.000 0.423 136 I N 2.891 123.499 120.570 0.064 0.000 2.418 136 I HA 0.448 4.618 4.170 0.000 0.000 0.287 136 I C -0.036 176.245 176.117 0.272 0.000 1.008 136 I CA -0.069 61.294 61.300 0.105 0.000 1.104 136 I CB 1.856 39.879 38.000 0.039 0.000 1.264 136 I HN 0.687 nan 8.210 nan 0.000 0.438 137 S N 2.595 118.443 115.700 0.246 0.000 2.697 137 S HA 0.491 4.961 4.470 0.000 0.000 0.289 137 S C -0.441 174.281 174.600 0.202 0.000 1.149 137 S CA -0.741 57.589 58.200 0.215 0.000 0.850 137 S CB 1.995 65.253 63.200 0.096 0.000 1.151 137 S HN 0.698 nan 8.310 nan 0.000 0.491 138 D N 0.210 120.637 120.400 0.046 0.000 2.751 138 D HA -0.140 4.500 4.640 0.000 0.000 0.233 138 D C -0.346 176.006 176.300 0.086 0.000 1.149 138 D CA 1.379 55.392 54.000 0.022 0.000 0.682 138 D CB -1.799 39.022 40.800 0.036 0.000 1.068 138 D HN 0.561 nan 8.370 nan 0.000 0.429 139 F N -0.875 119.095 119.950 0.034 0.000 2.432 139 F HA 0.724 5.252 4.527 0.000 0.000 0.329 139 F C -0.384 175.532 175.800 0.193 0.000 1.076 139 F CA -1.434 56.519 58.000 -0.078 0.000 1.018 139 F CB 1.217 39.989 39.000 -0.381 0.000 1.201 139 F HN -0.085 nan 8.300 nan 0.000 0.489 140 Y N 1.897 122.342 120.300 0.241 0.000 2.436 140 Y HA 0.489 5.039 4.550 0.000 0.000 0.327 140 Y C -3.094 173.051 175.900 0.409 0.000 1.138 140 Y CA -2.522 55.753 58.100 0.292 0.000 1.042 140 Y CB 2.150 40.727 38.460 0.196 0.000 1.302 140 Y HN 0.441 nan 8.280 nan 0.000 0.439 141 P HA 0.151 nan 4.420 nan 0.000 0.271 141 P C -0.013 177.202 177.300 -0.143 0.000 1.238 141 P CA 0.295 63.038 63.100 -0.595 0.000 0.794 141 P CB 0.678 32.105 31.700 -0.454 0.000 0.959 142 G N -0.051 108.372 108.800 -0.629 0.000 3.401 142 G HA2 0.451 4.411 3.960 0.000 0.000 0.251 142 G HA3 0.451 4.411 3.960 0.000 0.000 0.251 142 G C -0.335 174.509 174.900 -0.095 0.000 0.960 142 G CA 0.126 44.727 45.100 -0.832 0.000 1.900 142 G HN 0.625 nan 8.290 nan 0.000 0.645 143 A N 0.061 123.015 122.820 0.224 0.000 2.488 143 A HA 0.775 5.095 4.320 0.000 0.000 0.295 143 A C -0.595 177.022 177.584 0.055 0.000 1.045 143 A CA -0.321 51.787 52.037 0.119 0.000 0.703 143 A CB 1.578 20.574 19.000 -0.006 0.000 1.271 143 A HN 1.366 nan 8.150 nan 0.000 0.400 144 V N -0.915 118.960 119.914 -0.064 0.000 3.182 144 V HA 0.995 5.115 4.120 0.000 0.000 0.308 144 V C -0.386 175.649 176.094 -0.099 0.000 1.240 144 V CA -0.241 61.958 62.300 -0.167 0.000 1.063 144 V CB 1.584 33.132 31.823 -0.458 0.000 1.076 144 V HN 1.584 nan 8.190 nan 0.000 0.446 145 T N -0.959 113.536 114.554 -0.098 0.000 2.861 145 T HA 0.815 5.165 4.350 0.000 0.000 0.287 145 T C -0.835 173.816 174.700 -0.081 0.000 1.003 145 T CA -0.671 61.394 62.100 -0.058 0.000 0.977 145 T CB 1.436 70.281 68.868 -0.039 0.000 0.996 145 T HN 1.016 nan 8.240 nan 0.000 0.448 146 V N 1.833 121.715 119.914 -0.054 0.000 2.513 146 V HA 0.861 4.981 4.120 0.000 0.000 0.299 146 V C 0.081 176.142 176.094 -0.055 0.000 1.035 146 V CA -0.818 61.425 62.300 -0.096 0.000 0.889 146 V CB 1.362 33.142 31.823 -0.072 0.000 0.988 146 V HN 1.331 nan 8.190 nan 0.000 0.440 147 A N 4.100 126.838 122.820 -0.137 0.000 2.381 147 A HA 0.789 5.110 4.320 0.000 0.000 0.299 147 A C -1.578 175.938 177.584 -0.115 0.000 1.049 147 A CA -0.536 51.477 52.037 -0.039 0.000 0.715 147 A CB 0.861 19.848 19.000 -0.023 0.000 1.222 147 A HN 0.763 nan 8.150 nan 0.000 0.428 148 W N 1.934 123.246 121.300 0.019 0.000 2.516 148 W HA 0.665 5.325 4.660 0.000 0.000 0.343 148 W C 0.107 176.643 176.519 0.028 0.000 1.094 148 W CA -0.185 57.181 57.345 0.036 0.000 1.250 148 W CB 1.533 31.026 29.460 0.056 0.000 1.308 148 W HN 0.392 nan 8.180 nan 0.000 0.588 149 K N 1.724 122.300 120.400 0.292 0.000 2.464 149 K HA 0.771 5.092 4.320 0.000 0.000 0.253 149 K C -1.249 175.421 176.600 0.117 0.000 0.933 149 K CA -1.046 55.327 56.287 0.143 0.000 0.801 149 K CB 2.009 34.544 32.500 0.058 0.000 1.271 149 K HN 0.476 nan 8.250 nan 0.000 0.430 150 A N 1.773 124.559 122.820 -0.056 0.000 2.335 150 A HA 0.514 4.834 4.320 0.000 0.000 0.304 150 A C -0.635 176.781 177.584 -0.280 0.000 1.118 150 A CA -0.418 51.404 52.037 -0.358 0.000 0.757 150 A CB 0.343 18.992 19.000 -0.584 0.000 1.188 150 A HN 0.799 nan 8.150 nan 0.000 0.460 151 D N 1.711 121.955 120.400 -0.261 0.000 2.737 151 D HA -0.176 4.465 4.640 0.000 0.000 0.233 151 D C 0.690 176.952 176.300 -0.064 0.000 1.155 151 D CA 1.855 55.790 54.000 -0.108 0.000 0.667 151 D CB -1.406 39.388 40.800 -0.010 0.000 1.060 151 D HN 1.012 nan 8.370 nan 0.000 0.427 152 S N -2.572 113.093 115.700 -0.060 0.000 3.382 152 S HA -0.250 4.220 4.470 0.000 0.000 0.293 152 S C 0.358 174.947 174.600 -0.018 0.000 1.262 152 S CA 1.160 59.343 58.200 -0.028 0.000 0.969 152 S CB -0.937 62.250 63.200 -0.022 0.000 1.136 152 S HN 0.572 nan 8.310 nan 0.000 0.635 153 S N 2.174 117.857 115.700 -0.027 0.000 2.472 153 S HA 0.592 5.062 4.470 0.000 0.000 0.303 153 S C -2.489 172.115 174.600 0.005 0.000 1.099 153 S CA -1.723 56.471 58.200 -0.011 0.000 1.077 153 S CB 1.100 64.291 63.200 -0.015 0.000 1.031 153 S HN 0.124 nan 8.310 nan 0.000 0.487 154 P HA 0.097 nan 4.420 nan 0.000 0.266 154 P C -1.125 176.210 177.300 0.058 0.000 1.195 154 P CA -0.109 63.022 63.100 0.051 0.000 0.768 154 P CB 0.430 32.155 31.700 0.043 0.000 0.838 155 V N 4.313 124.289 119.914 0.104 0.000 2.569 155 V HA 0.256 4.376 4.120 0.000 0.000 0.301 155 V C 0.941 177.099 176.094 0.107 0.000 1.044 155 V CA -0.287 62.067 62.300 0.091 0.000 0.874 155 V CB 1.861 33.744 31.823 0.100 0.000 1.002 155 V HN 0.539 nan 8.190 nan 0.000 0.424 156 K N 2.382 122.820 120.400 0.064 0.000 2.403 156 K HA 0.426 4.746 4.320 0.000 0.000 0.199 156 K C 0.901 177.514 176.600 0.022 0.000 1.199 156 K CA 0.436 56.760 56.287 0.061 0.000 0.924 156 K CB 0.964 33.497 32.500 0.056 0.000 1.137 156 K HN 0.721 nan 8.250 nan 0.000 0.510 157 A N 0.994 123.821 122.820 0.010 0.000 2.488 157 A HA 0.411 4.731 4.320 0.000 0.000 0.249 157 A C 1.023 178.583 177.584 -0.040 0.000 1.083 157 A CA 0.969 53.002 52.037 -0.005 0.000 0.768 157 A CB -0.470 18.533 19.000 0.006 0.000 1.017 157 A HN 0.559 nan 8.150 nan 0.000 0.496 158 G N 1.005 109.778 108.800 -0.046 0.000 2.159 158 G HA2 -0.149 3.811 3.960 0.000 0.000 0.256 158 G HA3 -0.149 3.811 3.960 0.000 0.000 0.256 158 G C 0.106 174.927 174.900 -0.130 0.000 0.977 158 G CA 0.151 45.203 45.100 -0.080 0.000 0.652 158 G HN 1.416 nan 8.290 nan 0.000 0.531 159 V N 0.975 120.825 119.914 -0.107 0.000 2.439 159 V HA 0.667 4.787 4.120 0.000 0.000 0.282 159 V C -0.241 175.862 176.094 0.014 0.000 1.039 159 V CA -0.645 61.589 62.300 -0.109 0.000 0.913 159 V CB 1.763 33.553 31.823 -0.055 0.000 0.983 159 V HN 0.252 nan 8.190 nan 0.000 0.460 160 E N 2.497 122.740 120.200 0.072 0.000 2.241 160 E HA 0.488 4.838 4.350 0.000 0.000 0.263 160 E C -0.862 175.870 176.600 0.221 0.000 0.882 160 E CA -0.366 56.102 56.400 0.113 0.000 0.769 160 E CB 2.277 32.014 29.700 0.062 0.000 1.185 160 E HN 0.644 nan 8.360 nan 0.000 0.415 161 T N 1.667 116.337 114.554 0.193 0.000 2.824 161 T HA 0.396 4.746 4.350 0.000 0.000 0.282 161 T C 0.252 175.054 174.700 0.170 0.000 0.993 161 T CA -0.690 61.539 62.100 0.216 0.000 0.967 161 T CB 1.359 70.343 68.868 0.192 0.000 0.960 161 T HN 0.479 nan 8.240 nan 0.000 0.441 162 T N 0.362 115.029 114.554 0.189 0.000 2.849 162 T HA 0.488 4.838 4.350 0.000 0.000 0.284 162 T C 0.771 175.557 174.700 0.143 0.000 1.004 162 T CA -0.802 61.391 62.100 0.155 0.000 1.021 162 T CB 0.393 69.364 68.868 0.173 0.000 1.013 162 T HN 0.652 nan 8.240 nan 0.000 0.527 163 T N 0.377 115.006 114.554 0.124 0.000 2.813 163 T HA 0.433 4.783 4.350 0.000 0.000 0.297 163 T C -2.286 172.517 174.700 0.173 0.000 1.036 163 T CA -1.346 60.829 62.100 0.126 0.000 1.044 163 T CB -0.011 68.916 68.868 0.099 0.000 0.993 163 T HN 0.693 nan 8.240 nan 0.000 0.535 164 P HA 0.309 nan 4.420 nan 0.000 0.278 164 P C -0.829 176.638 177.300 0.277 0.000 1.238 164 P CA -0.498 62.785 63.100 0.305 0.000 0.794 164 P CB 1.010 32.917 31.700 0.345 0.000 0.955 165 S N 0.736 116.595 115.700 0.264 0.000 2.536 165 S HA 0.413 4.883 4.470 0.000 0.000 0.287 165 S C -0.473 174.123 174.600 -0.007 0.000 1.101 165 S CA -1.025 57.271 58.200 0.159 0.000 0.950 165 S CB 1.776 65.026 63.200 0.083 0.000 1.056 165 S HN 0.437 nan 8.310 nan 0.000 0.481 166 K N 1.766 122.041 120.400 -0.209 0.000 2.368 166 K HA 0.154 4.474 4.320 0.000 0.000 0.282 166 K C 0.093 176.475 176.600 -0.363 0.000 1.035 166 K CA -0.080 55.808 56.287 -0.665 0.000 0.973 166 K CB 0.414 32.595 32.500 -0.530 0.000 0.957 166 K HN 0.711 nan 8.250 nan 0.000 0.474 167 Q N 1.218 120.786 119.800 -0.387 0.000 2.316 167 Q HA 0.084 4.424 4.340 0.000 0.000 0.215 167 Q C 1.116 177.013 176.000 -0.173 0.000 1.020 167 Q CA -0.458 55.219 55.803 -0.210 0.000 0.970 167 Q CB 0.974 29.605 28.738 -0.178 0.000 1.187 167 Q HN 0.675 nan 8.270 nan 0.000 0.546 168 S N 1.244 116.878 115.700 -0.110 0.000 2.399 168 S HA -0.138 4.332 4.470 0.000 0.000 0.231 168 S C 1.195 175.742 174.600 -0.090 0.000 1.022 168 S CA 1.479 59.628 58.200 -0.085 0.000 0.983 168 S CB -0.265 62.902 63.200 -0.056 0.000 0.803 168 S HN 0.652 nan 8.310 nan 0.000 0.480 169 N N 1.298 119.940 118.700 -0.097 0.000 2.370 169 N HA 0.031 4.771 4.740 0.000 0.000 0.198 169 N C -0.173 175.266 175.510 -0.118 0.000 1.156 169 N CA 0.121 53.116 53.050 -0.091 0.000 0.839 169 N CB -0.723 37.720 38.487 -0.075 0.000 0.989 169 N HN 0.158 nan 8.380 nan 0.000 0.468 170 N N -1.193 117.412 118.700 -0.157 0.000 2.909 170 N HA -0.172 4.568 4.740 0.000 0.000 0.242 170 N C -0.642 174.758 175.510 -0.183 0.000 0.975 170 N CA 0.874 53.815 53.050 -0.181 0.000 0.921 170 N CB -1.021 37.398 38.487 -0.112 0.000 1.112 170 N HN 0.561 nan 8.380 nan 0.000 0.581 171 K N -0.541 119.750 120.400 -0.182 0.000 2.419 171 K HA 0.511 4.831 4.320 0.000 0.000 0.246 171 K C -0.403 176.007 176.600 -0.316 0.000 1.037 171 K CA -0.343 55.911 56.287 -0.055 0.000 0.982 171 K CB 0.593 33.070 32.500 -0.038 0.000 1.283 171 K HN -0.081 nan 8.250 nan 0.000 0.500 172 Y N -0.733 119.285 120.300 -0.470 0.000 2.562 172 Y HA 0.555 5.105 4.550 0.000 0.000 0.343 172 Y C -0.150 175.182 175.900 -0.947 0.000 1.025 172 Y CA -0.872 56.786 58.100 -0.737 0.000 1.082 172 Y CB 2.111 40.026 38.460 -0.908 0.000 1.264 172 Y HN 0.599 nan 8.280 nan 0.000 0.478 173 A N 0.956 123.619 122.820 -0.261 0.000 2.430 173 A HA 1.021 5.341 4.320 0.000 0.000 0.300 173 A C -1.318 176.443 177.584 0.296 0.000 1.124 173 A CA -0.209 51.870 52.037 0.070 0.000 0.766 173 A CB 1.516 20.547 19.000 0.050 0.000 1.328 173 A HN 1.195 nan 8.150 nan 0.000 0.424 174 A N -0.106 122.928 122.820 0.356 0.000 2.586 174 A HA 0.832 5.153 4.320 0.000 0.000 0.291 174 A C -0.546 177.158 177.584 0.199 0.000 1.062 174 A CA 0.198 52.410 52.037 0.291 0.000 0.666 174 A CB 0.710 19.919 19.000 0.349 0.000 1.281 174 A HN 2.376 nan 8.150 nan 0.000 0.421 175 S N -0.313 115.494 115.700 0.178 0.000 2.588 175 S HA 0.903 5.374 4.470 0.000 0.000 0.275 175 S C -0.622 174.074 174.600 0.160 0.000 1.130 175 S CA -0.311 57.961 58.200 0.121 0.000 0.855 175 S CB 1.717 64.993 63.200 0.128 0.000 1.116 175 S HN 1.937 nan 8.310 nan 0.000 0.472 176 S N 0.335 116.085 115.700 0.083 0.000 2.548 176 S HA 0.740 5.210 4.470 0.000 0.000 0.276 176 S C -2.187 172.533 174.600 0.200 0.000 1.129 176 S CA -0.537 57.834 58.200 0.284 0.000 0.931 176 S CB 0.706 64.150 63.200 0.407 0.000 1.068 176 S HN 0.613 nan 8.310 nan 0.000 0.480 177 Y N 2.663 123.094 120.300 0.218 0.000 2.376 177 Y HA 0.645 5.196 4.550 0.000 0.000 0.340 177 Y C -0.478 175.240 175.900 -0.302 0.000 0.965 177 Y CA -0.929 57.181 58.100 0.018 0.000 1.078 177 Y CB 1.728 40.183 38.460 -0.008 0.000 1.193 177 Y HN 0.542 nan 8.280 nan 0.000 0.452 178 L N 3.146 124.068 121.223 -0.501 0.000 2.316 178 L HA 0.628 4.968 4.340 0.000 0.000 0.280 178 L C -0.720 175.940 176.870 -0.351 0.000 1.006 178 L CA -0.271 54.134 54.840 -0.726 0.000 0.836 178 L CB 0.984 42.192 42.059 -1.418 0.000 1.221 178 L HN 0.527 nan 8.230 nan 0.000 0.418 179 S N 6.214 121.786 115.700 -0.213 0.000 2.480 179 S HA 0.826 5.296 4.470 0.000 0.000 0.286 179 S C -0.419 174.121 174.600 -0.100 0.000 1.180 179 S CA -0.491 57.631 58.200 -0.130 0.000 1.075 179 S CB 0.822 63.970 63.200 -0.086 0.000 0.996 179 S HN 0.565 nan 8.310 nan 0.000 0.487 180 L N 1.489 122.669 121.223 -0.072 0.000 2.409 180 L HA 0.606 4.946 4.340 0.000 0.000 0.255 180 L C 0.368 177.251 176.870 0.021 0.000 1.027 180 L CA -1.163 53.679 54.840 0.003 0.000 0.834 180 L CB 2.090 44.186 42.059 0.062 0.000 1.426 180 L HN 0.633 nan 8.230 nan 0.000 0.411 181 T N -3.423 111.170 114.554 0.065 0.000 2.849 181 T HA 0.311 4.661 4.350 0.000 0.000 0.284 181 T C -2.159 172.610 174.700 0.116 0.000 1.004 181 T CA -1.634 60.504 62.100 0.063 0.000 1.021 181 T CB 1.487 70.392 68.868 0.063 0.000 1.013 181 T HN 0.310 nan 8.240 nan 0.000 0.527 182 P HA -0.052 nan 4.420 nan 0.000 0.216 182 P C 1.239 178.676 177.300 0.228 0.000 1.150 182 P CA 0.931 64.135 63.100 0.174 0.000 0.837 182 P CB 0.070 31.835 31.700 0.109 0.000 0.786 183 E N -0.348 119.938 120.200 0.144 0.000 2.051 183 E HA -0.199 4.151 4.350 0.000 0.000 0.192 183 E C 2.138 178.816 176.600 0.130 0.000 0.991 183 E CA 1.324 57.791 56.400 0.112 0.000 0.799 183 E CB -0.912 28.831 29.700 0.071 0.000 0.748 183 E HN 0.394 nan 8.360 nan 0.000 0.449 184 Q N -0.354 119.548 119.800 0.170 0.000 2.050 184 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 184 Q C 2.052 178.264 176.000 0.354 0.000 0.980 184 Q CA 1.288 57.227 55.803 0.227 0.000 0.840 184 Q CB -0.488 28.392 28.738 0.237 0.000 0.898 184 Q HN 0.512 nan 8.270 nan 0.000 0.424 185 W N 2.339 123.739 121.300 0.168 0.000 2.304 185 W HA -0.279 4.381 4.660 0.000 0.000 0.315 185 W C 0.948 177.626 176.519 0.266 0.000 1.233 185 W CA 1.568 59.019 57.345 0.177 0.000 1.261 185 W CB -0.049 29.418 29.460 0.012 0.000 1.150 185 W HN 0.046 nan 8.180 nan 0.000 0.494 186 K N 0.460 120.795 120.400 -0.107 0.000 2.432 186 K HA -0.030 4.290 4.320 0.000 0.000 0.196 186 K C 2.045 178.536 176.600 -0.181 0.000 1.038 186 K CA 1.160 57.284 56.287 -0.272 0.000 0.986 186 K CB -0.101 32.353 32.500 -0.078 0.000 0.782 186 K HN -0.043 nan 8.250 nan 0.000 0.485 187 S N -0.040 115.585 115.700 -0.125 0.000 2.461 187 S HA -0.002 4.469 4.470 0.000 0.000 0.228 187 S C 0.175 174.491 174.600 -0.472 0.000 1.005 187 S CA 0.559 58.595 58.200 -0.273 0.000 0.942 187 S CB -0.063 62.948 63.200 -0.314 0.000 0.776 187 S HN 0.361 nan 8.310 nan 0.000 0.514 188 H N 0.110 119.100 119.070 -0.133 0.000 2.567 188 H HA 0.418 4.974 4.556 0.000 0.000 0.345 188 H C 1.400 176.554 175.328 -0.290 0.000 1.169 188 H CA -0.838 55.048 56.048 -0.270 0.000 1.227 188 H CB 0.778 30.217 29.762 -0.539 0.000 1.607 188 H HN -0.103 nan 8.280 nan 0.000 0.534 189 R N 0.968 121.384 120.500 -0.140 0.000 2.173 189 R HA 0.063 4.403 4.340 0.000 0.000 0.208 189 R C -0.441 175.792 176.300 -0.112 0.000 1.035 189 R CA 0.841 56.867 56.100 -0.123 0.000 1.004 189 R CB 0.063 30.312 30.300 -0.084 0.000 0.917 189 R HN 0.550 nan 8.270 nan 0.000 0.462 190 S N -1.363 114.227 115.700 -0.183 0.000 2.570 190 S HA 0.634 5.104 4.470 0.000 0.000 0.270 190 S C -1.536 172.925 174.600 -0.232 0.000 1.149 190 S CA -0.907 57.243 58.200 -0.084 0.000 0.837 190 S CB 1.367 64.549 63.200 -0.030 0.000 1.124 190 S HN 0.152 nan 8.310 nan 0.000 0.465 191 Y N -0.055 120.313 120.300 0.113 0.000 2.492 191 Y HA 0.732 5.283 4.550 0.000 0.000 0.346 191 Y C 0.008 176.004 175.900 0.161 0.000 0.997 191 Y CA -0.564 57.643 58.100 0.178 0.000 1.025 191 Y CB 2.804 41.448 38.460 0.307 0.000 1.263 191 Y HN 0.844 nan 8.280 nan 0.000 0.454 192 S N 1.127 116.997 115.700 0.284 0.000 2.548 192 S HA 0.510 4.980 4.470 0.000 0.000 0.286 192 S C -1.573 172.968 174.600 -0.100 0.000 1.098 192 S CA -0.690 57.562 58.200 0.087 0.000 0.930 192 S CB 1.842 65.050 63.200 0.015 0.000 1.070 192 S HN 0.750 nan 8.310 nan 0.000 0.480 193 c N 3.671 122.057 118.600 -0.357 0.000 2.293 193 c HA 0.551 5.121 4.570 0.000 0.000 0.323 193 c C -0.703 173.117 174.090 -0.450 0.000 1.240 193 c CA -0.331 55.519 56.329 -0.799 0.000 1.497 193 c CB -0.706 41.209 42.510 -0.991 0.000 2.171 193 c HN 0.881 nan 8.230 nan 0.000 0.465 194 Q N 4.467 124.036 119.800 -0.385 0.000 2.325 194 Q HA 0.561 4.901 4.340 0.000 0.000 0.262 194 Q C -0.914 174.949 176.000 -0.228 0.000 0.968 194 Q CA -0.472 55.190 55.803 -0.235 0.000 0.877 194 Q CB 2.244 30.891 28.738 -0.152 0.000 1.253 194 Q HN 0.630 nan 8.270 nan 0.000 0.448 195 V N 2.718 122.514 119.914 -0.197 0.000 2.370 195 V HA 0.331 4.451 4.120 0.000 0.000 0.283 195 V C -0.086 175.928 176.094 -0.134 0.000 1.023 195 V CA -0.497 61.690 62.300 -0.188 0.000 0.857 195 V CB 1.689 33.379 31.823 -0.222 0.000 0.985 195 V HN 0.746 nan 8.190 nan 0.000 0.443 196 T N 4.880 119.366 114.554 -0.114 0.000 2.767 196 T HA 0.431 4.781 4.350 0.000 0.000 0.284 196 T C -0.586 174.090 174.700 -0.040 0.000 0.973 196 T CA -0.208 61.850 62.100 -0.069 0.000 0.996 196 T CB 0.279 69.109 68.868 -0.064 0.000 0.927 196 T HN 0.747 nan 8.240 nan 0.000 0.456 197 H N 3.033 122.026 119.070 -0.129 0.000 3.018 197 H HA 0.141 4.697 4.556 0.000 0.000 0.334 197 H C -0.505 174.784 175.328 -0.066 0.000 0.983 197 H CA -0.403 55.572 56.048 -0.122 0.000 1.363 197 H CB 0.878 30.552 29.762 -0.146 0.000 1.668 197 H HN 0.648 nan 8.280 nan 0.000 0.513 198 E N 3.678 123.616 120.200 -0.436 0.000 2.297 198 E HA -0.221 4.129 4.350 0.000 0.000 0.228 198 E C 1.048 177.568 176.600 -0.134 0.000 1.213 198 E CA 1.227 57.439 56.400 -0.313 0.000 0.712 198 E CB -1.768 27.706 29.700 -0.376 0.000 1.202 198 E HN 1.143 nan 8.360 nan 0.000 0.376 199 G N -1.176 107.565 108.800 -0.098 0.000 2.267 199 G HA2 -0.360 3.600 3.960 0.000 0.000 0.257 199 G HA3 -0.360 3.600 3.960 0.000 0.000 0.257 199 G C 0.395 175.275 174.900 -0.033 0.000 0.998 199 G CA 0.566 45.633 45.100 -0.056 0.000 0.620 199 G HN 0.454 nan 8.290 nan 0.000 0.529 200 S N 0.639 116.328 115.700 -0.018 0.000 2.525 200 S HA 0.686 5.156 4.470 0.000 0.000 0.290 200 S C 0.025 174.622 174.600 -0.006 0.000 1.152 200 S CA -0.036 58.163 58.200 -0.001 0.000 1.072 200 S CB 1.867 65.082 63.200 0.024 0.000 1.027 200 S HN 0.394 nan 8.310 nan 0.000 0.500 201 T N 2.569 117.110 114.554 -0.022 0.000 2.779 201 T HA 0.491 4.841 4.350 0.000 0.000 0.280 201 T C -0.495 174.177 174.700 -0.048 0.000 0.987 201 T CA -0.442 61.633 62.100 -0.042 0.000 0.966 201 T CB 1.082 69.921 68.868 -0.049 0.000 0.933 201 T HN 0.311 nan 8.240 nan 0.000 0.442 202 V N 3.491 123.364 119.914 -0.068 0.000 2.435 202 V HA 0.554 4.674 4.120 0.000 0.000 0.290 202 V C 0.089 176.123 176.094 -0.100 0.000 1.030 202 V CA -0.684 61.572 62.300 -0.074 0.000 0.881 202 V CB 1.636 33.413 31.823 -0.078 0.000 0.983 202 V HN 0.887 nan 8.190 nan 0.000 0.445 203 E N 4.105 124.251 120.200 -0.090 0.000 2.317 203 E HA 0.598 4.948 4.350 0.000 0.000 0.270 203 E C -1.485 175.057 176.600 -0.097 0.000 0.885 203 E CA -0.925 55.411 56.400 -0.105 0.000 0.760 203 E CB 1.994 31.645 29.700 -0.082 0.000 1.227 203 E HN 0.412 nan 8.360 nan 0.000 0.434 204 K N 1.645 121.975 120.400 -0.116 0.000 2.464 204 K HA 0.512 4.832 4.320 0.000 0.000 0.253 204 K C -1.299 175.270 176.600 -0.052 0.000 0.933 204 K CA -0.726 55.506 56.287 -0.091 0.000 0.801 204 K CB 2.242 34.667 32.500 -0.126 0.000 1.271 204 K HN 0.637 nan 8.250 nan 0.000 0.430 205 T N 0.431 114.982 114.554 -0.004 0.000 2.903 205 T HA 0.613 4.963 4.350 0.000 0.000 0.299 205 T C -0.738 174.022 174.700 0.101 0.000 1.093 205 T CA -0.765 61.371 62.100 0.060 0.000 1.002 205 T CB 1.842 70.738 68.868 0.047 0.000 1.127 205 T HN 0.388 nan 8.240 nan 0.000 0.488 206 V N -1.123 118.907 119.914 0.192 0.000 3.007 206 V HA 1.049 5.169 4.120 0.000 0.000 0.311 206 V C -1.025 175.228 176.094 0.266 0.000 1.120 206 V CA -1.366 61.074 62.300 0.234 0.000 0.980 206 V CB 1.608 33.620 31.823 0.315 0.000 1.033 206 V HN 1.187 nan 8.190 nan 0.000 0.429 207 A N 3.183 126.129 122.820 0.209 0.000 2.353 207 A HA 0.883 5.203 4.320 0.000 0.000 0.299 207 A C -2.061 175.567 177.584 0.073 0.000 1.089 207 A CA -1.783 50.324 52.037 0.116 0.000 0.736 207 A CB 1.755 20.791 19.000 0.060 0.000 1.195 207 A HN 0.661 nan 8.150 nan 0.000 0.447 208 P HA -0.239 nan 4.420 nan 0.000 0.216 208 P C 1.813 179.091 177.300 -0.036 0.000 1.154 208 P CA 2.757 65.679 63.100 -0.296 0.000 0.865 208 P CB 0.050 31.284 31.700 -0.777 0.000 0.789 209 T N -2.673 111.854 114.554 -0.046 0.000 2.788 209 T HA -0.167 4.183 4.350 0.000 0.000 0.268 209 T C 1.614 176.341 174.700 0.044 0.000 1.044 209 T CA 1.270 63.369 62.100 -0.002 0.000 1.139 209 T CB -0.969 67.890 68.868 -0.015 0.000 0.867 209 T HN 0.269 nan 8.240 nan 0.000 0.454 210 E N 0.615 120.852 120.200 0.061 0.000 2.152 210 E HA 0.046 4.396 4.350 0.000 0.000 0.192 210 E C 1.099 177.765 176.600 0.110 0.000 0.983 210 E CA 0.490 56.936 56.400 0.077 0.000 0.818 210 E CB -0.315 29.431 29.700 0.076 0.000 0.758 210 E HN 0.590 nan 8.360 nan 0.000 0.467 211 C N 0.000 119.399 119.300 0.165 0.000 2.653 211 C HA 0.000 4.460 4.460 0.000 0.000 0.325 211 C CA 0.000 59.137 59.018 0.199 0.000 1.963 211 C CB 0.000 27.934 27.740 0.323 0.000 2.134 211 C HN 0.000 nan 8.230 nan 0.000 0.568