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 1yzx_1_A DATA FIRST_RESID 4 DATA SEQUENCE LPRTVELFYD VLSPYSWLGF EILCRYQNIW NINLQLRPSL ITGIMKDSGN DATA SEQUENCE KPPGLLPRKG LYMANDLKLL RHHLQIPIHF PKDFLSVMLE KGSLSAMRFL DATA SEQUENCE TAVNLEHPEM LEKASRELWM RVWSRNEDIT EPQSILAAAE KAGMSAEQAQ DATA SEQUENCE GLLEKIATPK VKNQLKETTE AACRYGAFGL PITVAHVDGQ THMLFGSDRM DATA SEQUENCE ELLAHLLGEK WMGPIPPA 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.890 176.870 0.033 0.000 1.165 4 L CA 0.000 54.855 54.840 0.025 0.000 0.813 4 L CB 0.000 42.072 42.059 0.022 0.000 0.961 5 P HA 0.207 nan 4.420 nan 0.000 0.271 5 P C -0.935 176.402 177.300 0.060 0.000 1.216 5 P CA -0.400 62.733 63.100 0.055 0.000 0.771 5 P CB 0.743 32.480 31.700 0.061 0.000 0.864 6 R N 1.280 121.821 120.500 0.069 0.000 2.389 6 R HA 0.330 4.670 4.340 -0.000 0.000 0.295 6 R C 0.372 176.740 176.300 0.112 0.000 1.075 6 R CA 0.145 56.295 56.100 0.083 0.000 1.005 6 R CB -0.244 30.095 30.300 0.064 0.000 0.987 6 R HN 0.388 nan 8.270 nan 0.000 0.452 7 T N 2.623 117.263 114.554 0.144 0.000 2.794 7 T HA 0.306 4.656 4.350 -0.000 0.000 0.296 7 T C -0.355 174.486 174.700 0.236 0.000 0.949 7 T CA -0.304 61.902 62.100 0.177 0.000 1.101 7 T CB 0.580 69.542 68.868 0.156 0.000 0.905 7 T HN 0.126 nan 8.240 nan 0.000 0.516 8 V N 4.706 124.726 119.914 0.177 0.000 2.407 8 V HA 0.326 4.446 4.120 -0.000 0.000 0.291 8 V C -0.006 176.169 176.094 0.135 0.000 1.018 8 V CA -0.873 61.512 62.300 0.142 0.000 0.842 8 V CB 1.608 33.513 31.823 0.136 0.000 0.996 8 V HN 0.849 nan 8.190 nan 0.000 0.426 9 E N 4.073 124.349 120.200 0.128 0.000 2.175 9 E HA 0.552 4.902 4.350 -0.000 0.000 0.278 9 E C -1.075 175.583 176.600 0.097 0.000 0.969 9 E CA -0.819 55.632 56.400 0.084 0.000 0.796 9 E CB 2.545 32.322 29.700 0.129 0.000 1.104 9 E HN 0.426 nan 8.360 nan 0.000 0.395 10 L N 4.056 125.314 121.223 0.058 0.000 2.319 10 L HA 0.427 4.767 4.340 -0.000 0.000 0.281 10 L C -1.680 175.318 176.870 0.214 0.000 1.005 10 L CA -0.353 54.611 54.840 0.206 0.000 0.828 10 L CB 0.346 42.551 42.059 0.244 0.000 1.227 10 L HN 0.365 nan 8.230 nan 0.000 0.415 11 F N 6.209 126.343 119.950 0.307 0.000 2.408 11 F HA 0.596 5.123 4.527 -0.000 0.000 0.344 11 F C -0.146 175.885 175.800 0.385 0.000 1.112 11 F CA -0.056 58.116 58.000 0.287 0.000 1.096 11 F CB 0.899 40.011 39.000 0.187 0.000 1.129 11 F HN 0.539 nan 8.300 nan 0.000 0.486 12 Y N -0.250 120.248 120.300 0.329 0.000 2.655 12 Y HA 0.716 5.266 4.550 0.000 0.000 0.336 12 Y C -1.962 174.072 175.900 0.224 0.000 1.154 12 Y CA -1.428 56.871 58.100 0.332 0.000 1.055 12 Y CB 1.680 40.407 38.460 0.445 0.000 1.295 12 Y HN 0.433 nan 8.280 nan 0.000 0.465 13 D N 0.592 121.181 120.400 0.314 0.000 2.934 13 D HA 0.248 4.888 4.640 -0.000 0.000 0.230 13 D C 0.506 176.948 176.300 0.235 0.000 1.204 13 D CA -0.513 53.553 54.000 0.110 0.000 0.873 13 D CB 2.874 43.769 40.800 0.159 0.000 1.645 13 D HN 0.773 nan 8.370 nan 0.000 0.502 14 V N 2.231 122.073 119.914 -0.120 0.000 2.913 14 V HA -0.056 4.063 4.120 -0.000 0.000 0.260 14 V C 1.967 178.220 176.094 0.265 0.000 1.098 14 V CA 0.832 62.893 62.300 -0.398 0.000 1.121 14 V CB -0.634 30.773 31.823 -0.694 0.000 0.714 14 V HN 0.475 nan 8.190 nan 0.000 0.487 15 L N 1.117 122.527 121.223 0.311 0.000 2.465 15 L HA 0.254 4.594 4.340 -0.000 0.000 0.224 15 L C 1.497 178.824 176.870 0.763 0.000 1.145 15 L CA 1.238 56.378 54.840 0.500 0.000 0.834 15 L CB -0.227 42.019 42.059 0.312 0.000 0.944 15 L HN 0.475 nan 8.230 nan 0.000 0.451 16 S N 0.238 116.352 115.700 0.690 0.000 2.423 16 S HA 0.329 4.799 4.470 -0.000 0.000 0.317 16 S C -1.463 173.415 174.600 0.463 0.000 1.065 16 S CA -1.460 57.055 58.200 0.526 0.000 1.111 16 S CB 0.672 64.149 63.200 0.462 0.000 0.968 16 S HN 0.094 nan 8.310 nan 0.000 0.474 17 P HA -0.107 nan 4.420 nan 0.000 0.217 17 P C 0.650 177.767 177.300 -0.306 0.000 1.151 17 P CA 1.088 63.929 63.100 -0.430 0.000 0.828 17 P CB -0.058 30.975 31.700 -1.110 0.000 0.788 18 Y N 0.652 120.859 120.300 -0.155 0.000 2.352 18 Y HA -0.061 4.489 4.550 -0.000 0.000 0.292 18 Y C 2.829 178.689 175.900 -0.067 0.000 1.136 18 Y CA 1.261 59.267 58.100 -0.156 0.000 1.227 18 Y CB -1.024 37.339 38.460 -0.162 0.000 0.991 18 Y HN -0.030 nan 8.280 nan 0.000 0.545 19 S N -1.130 114.707 115.700 0.229 0.000 2.383 19 S HA -0.192 4.277 4.470 -0.000 0.000 0.227 19 S C 1.622 176.249 174.600 0.044 0.000 1.026 19 S CA 1.050 59.432 58.200 0.304 0.000 0.981 19 S CB -0.507 63.068 63.200 0.625 0.000 0.818 19 S HN 0.684 nan 8.310 nan 0.000 0.472 20 W N 2.831 123.745 121.300 -0.644 0.000 2.358 20 W HA -0.012 4.648 4.660 0.000 0.000 0.303 20 W C 1.536 177.695 176.519 -0.601 0.000 1.208 20 W CA 0.814 57.257 57.345 -1.504 0.000 1.274 20 W CB -0.872 27.572 29.460 -1.695 0.000 1.138 20 W HN 0.216 nan 8.180 nan 0.000 0.515 21 L N 0.162 121.168 121.223 -0.361 0.000 2.017 21 L HA -0.101 4.238 4.340 -0.000 0.000 0.208 21 L C 2.630 179.404 176.870 -0.159 0.000 1.073 21 L CA 1.638 56.267 54.840 -0.350 0.000 0.745 21 L CB -1.746 40.153 42.059 -0.267 0.000 0.894 21 L HN 0.141 nan 8.230 nan 0.000 0.432 22 G N -0.118 108.654 108.800 -0.048 0.000 2.422 22 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.218 22 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.218 22 G C 1.514 176.450 174.900 0.059 0.000 1.146 22 G CA 0.620 45.732 45.100 0.020 0.000 0.769 22 G HN 0.339 nan 8.290 nan 0.000 0.547 23 F N 1.714 121.609 119.950 -0.092 0.000 2.102 23 F HA -0.045 4.482 4.527 -0.000 0.000 0.298 23 F C 2.568 178.330 175.800 -0.063 0.000 1.105 23 F CA 1.890 59.851 58.000 -0.065 0.000 1.239 23 F CB 0.069 39.002 39.000 -0.112 0.000 0.991 23 F HN 0.080 nan 8.300 nan 0.000 0.474 24 E N 0.832 121.004 120.200 -0.046 0.000 2.106 24 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 24 E C 2.474 178.947 176.600 -0.212 0.000 0.984 24 E CA 1.473 57.762 56.400 -0.185 0.000 0.806 24 E CB -0.442 29.152 29.700 -0.177 0.000 0.750 24 E HN 0.547 nan 8.360 nan 0.000 0.458 25 I N 0.777 121.269 120.570 -0.130 0.000 2.202 25 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 25 I C 2.474 178.586 176.117 -0.008 0.000 1.091 25 I CA 0.857 62.136 61.300 -0.035 0.000 1.368 25 I CB -0.253 37.795 38.000 0.080 0.000 1.058 25 I HN 0.046 nan 8.210 nan 0.000 0.410 26 L N -0.212 120.981 121.223 -0.050 0.000 2.093 26 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 26 L C 2.661 179.443 176.870 -0.147 0.000 1.085 26 L CA 1.050 55.859 54.840 -0.051 0.000 0.755 26 L CB -0.507 41.543 42.059 -0.015 0.000 0.904 26 L HN 0.405 nan 8.230 nan 0.000 0.435 27 C N -0.392 118.731 119.300 -0.294 0.000 2.435 27 C HA -0.110 4.350 4.460 -0.000 0.000 0.279 27 C C 2.839 177.678 174.990 -0.251 0.000 1.321 27 C CA 0.550 59.374 59.018 -0.324 0.000 1.752 27 C CB -0.962 26.474 27.740 -0.508 0.000 1.959 27 C HN 0.432 nan 8.230 nan 0.000 0.500 28 R N -1.131 119.205 120.500 -0.273 0.000 2.148 28 R HA -0.058 4.282 4.340 -0.000 0.000 0.223 28 R C 1.474 177.481 176.300 -0.488 0.000 1.088 28 R CA 1.276 57.158 56.100 -0.362 0.000 0.985 28 R CB -0.197 29.848 30.300 -0.426 0.000 0.880 28 R HN 0.579 nan 8.270 nan 0.000 0.451 29 Y N 0.975 121.023 120.300 -0.419 0.000 2.478 29 Y HA -0.014 4.536 4.550 -0.000 0.000 0.261 29 Y C 2.277 177.956 175.900 -0.368 0.000 1.127 29 Y CA 0.213 57.951 58.100 -0.603 0.000 1.288 29 Y CB 0.152 37.913 38.460 -1.165 0.000 1.084 29 Y HN 0.115 nan 8.280 nan 0.000 0.530 30 Q N -0.188 119.558 119.800 -0.091 0.000 2.234 30 Q HA -0.193 4.147 4.340 -0.000 0.000 0.206 30 Q C 0.534 176.536 176.000 0.003 0.000 0.980 30 Q CA 1.746 57.541 55.803 -0.012 0.000 0.869 30 Q CB -0.277 28.440 28.738 -0.035 0.000 0.912 30 Q HN 0.301 nan 8.270 nan 0.000 0.436 31 N N -0.345 118.326 118.700 -0.048 0.000 2.203 31 N HA 0.269 5.009 4.740 -0.000 0.000 0.207 31 N C 0.916 176.417 175.510 -0.015 0.000 1.130 31 N CA 0.181 53.215 53.050 -0.026 0.000 0.861 31 N CB 0.649 39.104 38.487 -0.053 0.000 1.005 31 N HN 0.367 nan 8.380 nan 0.000 0.507 32 I N -1.203 119.358 120.570 -0.015 0.000 3.136 32 I HA 0.128 4.298 4.170 -0.000 0.000 0.262 32 I C 0.229 176.492 176.117 0.244 0.000 1.132 32 I CA 0.185 61.507 61.300 0.036 0.000 1.450 32 I CB 0.197 38.142 38.000 -0.093 0.000 1.315 32 I HN -0.039 nan 8.210 nan 0.000 0.460 33 W N 1.943 123.323 121.300 0.133 0.000 2.215 33 W HA 0.192 4.852 4.660 -0.000 0.000 0.342 33 W C 0.736 177.291 176.519 0.060 0.000 1.237 33 W CA -1.013 56.388 57.345 0.094 0.000 1.283 33 W CB -0.368 29.144 29.460 0.087 0.000 1.131 33 W HN 0.038 nan 8.180 nan 0.000 0.606 34 N N 3.241 122.099 118.700 0.263 0.000 2.895 34 N HA 0.210 4.950 4.740 -0.000 0.000 0.277 34 N C -0.737 174.859 175.510 0.144 0.000 1.185 34 N CA 0.011 53.152 53.050 0.152 0.000 1.106 34 N CB -0.531 38.009 38.487 0.089 0.000 1.422 34 N HN 0.390 nan 8.380 nan 0.000 0.521 35 I N -1.073 119.602 120.570 0.174 0.000 3.074 35 I HA 0.449 4.619 4.170 -0.000 0.000 0.310 35 I C -1.189 175.001 176.117 0.122 0.000 1.153 35 I CA -1.202 60.192 61.300 0.157 0.000 0.993 35 I CB 2.228 40.361 38.000 0.222 0.000 1.237 35 I HN 0.074 nan 8.210 nan 0.000 0.443 36 N N 3.590 122.355 118.700 0.109 0.000 2.626 36 N HA 0.340 5.080 4.740 -0.000 0.000 0.242 36 N C -1.472 174.094 175.510 0.094 0.000 1.005 36 N CA -0.635 52.467 53.050 0.087 0.000 0.905 36 N CB 1.353 39.885 38.487 0.074 0.000 1.128 36 N HN 0.634 nan 8.380 nan 0.000 0.512 37 L N 3.261 124.535 121.223 0.084 0.000 2.361 37 L HA 0.222 4.562 4.340 -0.000 0.000 0.278 37 L C -0.476 176.439 176.870 0.074 0.000 1.113 37 L CA 0.387 55.276 54.840 0.081 0.000 0.849 37 L CB 0.693 42.786 42.059 0.056 0.000 1.155 37 L HN 0.516 nan 8.230 nan 0.000 0.452 38 Q N 6.269 126.116 119.800 0.079 0.000 2.341 38 Q HA 0.415 4.755 4.340 -0.000 0.000 0.268 38 Q C -1.149 174.890 176.000 0.065 0.000 1.013 38 Q CA -0.645 55.197 55.803 0.065 0.000 0.798 38 Q CB 1.930 30.700 28.738 0.053 0.000 1.253 38 Q HN 0.626 nan 8.270 nan 0.000 0.457 39 L N 3.152 124.443 121.223 0.113 0.000 2.331 39 L HA 0.377 4.717 4.340 -0.000 0.000 0.278 39 L C 0.386 177.349 176.870 0.154 0.000 1.106 39 L CA -0.239 54.734 54.840 0.222 0.000 0.824 39 L CB 0.327 42.572 42.059 0.309 0.000 1.142 39 L HN 0.345 nan 8.230 nan 0.000 0.443 40 R N 3.503 124.070 120.500 0.113 0.000 2.415 40 R HA 0.320 4.660 4.340 -0.000 0.000 0.292 40 R C -2.621 173.545 176.300 -0.224 0.000 1.295 40 R CA -1.948 54.053 56.100 -0.165 0.000 1.137 40 R CB 1.301 31.154 30.300 -0.744 0.000 1.135 40 R HN 0.263 nan 8.270 nan 0.000 0.560 41 P HA 0.053 nan 4.420 nan 0.000 0.262 41 P C -0.545 176.579 177.300 -0.295 0.000 1.199 41 P CA 0.607 63.322 63.100 -0.641 0.000 0.763 41 P CB 0.814 32.297 31.700 -0.363 0.000 0.790 42 S N 2.373 117.914 115.700 -0.265 0.000 2.704 42 S HA 0.582 5.052 4.470 -0.000 0.000 0.296 42 S C -0.718 173.864 174.600 -0.030 0.000 1.138 42 S CA -0.793 57.389 58.200 -0.031 0.000 0.875 42 S CB 1.051 64.340 63.200 0.148 0.000 1.151 42 S HN 0.209 nan 8.310 nan 0.000 0.500 43 L N 1.817 123.055 121.223 0.025 0.000 2.294 43 L HA 0.485 4.825 4.340 -0.000 0.000 0.283 43 L C 1.037 177.950 176.870 0.072 0.000 1.015 43 L CA -0.299 54.563 54.840 0.037 0.000 0.831 43 L CB 1.039 43.116 42.059 0.030 0.000 1.217 43 L HN 0.721 nan 8.230 nan 0.000 0.420 44 I N 1.648 122.279 120.570 0.101 0.000 2.361 44 I HA -0.279 3.891 4.170 -0.000 0.000 0.251 44 I C 2.289 178.471 176.117 0.108 0.000 1.133 44 I CA 1.899 63.275 61.300 0.126 0.000 1.413 44 I CB 0.359 38.466 38.000 0.179 0.000 1.073 44 I HN 0.901 nan 8.210 nan 0.000 0.424 45 T N -1.774 112.838 114.554 0.096 0.000 2.746 45 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 45 T C 1.957 176.696 174.700 0.066 0.000 1.039 45 T CA 1.109 63.259 62.100 0.083 0.000 1.142 45 T CB -1.422 67.489 68.868 0.071 0.000 0.866 45 T HN 0.447 nan 8.240 nan 0.000 0.444 46 G N 1.306 110.140 108.800 0.056 0.000 2.408 46 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.217 46 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.217 46 G C 1.560 176.486 174.900 0.044 0.000 1.150 46 G CA 0.674 45.801 45.100 0.044 0.000 0.776 46 G HN 0.568 nan 8.290 nan 0.000 0.542 47 I N 0.535 121.136 120.570 0.051 0.000 2.252 47 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 47 I C 2.920 179.072 176.117 0.058 0.000 1.102 47 I CA 0.791 62.117 61.300 0.044 0.000 1.385 47 I CB -0.145 37.879 38.000 0.040 0.000 1.064 47 I HN 0.121 nan 8.210 nan 0.000 0.414 48 M N 0.341 119.986 119.600 0.075 0.000 2.086 48 M HA -0.233 4.247 4.480 -0.000 0.000 0.261 48 M C 2.401 178.740 176.300 0.066 0.000 1.067 48 M CA 1.724 57.075 55.300 0.085 0.000 1.116 48 M CB -0.910 31.748 32.600 0.097 0.000 1.348 48 M HN 0.186 nan 8.290 nan 0.000 0.407 49 K N 0.481 120.914 120.400 0.056 0.000 2.026 49 K HA -0.235 4.085 4.320 -0.000 0.000 0.208 49 K C 1.565 178.186 176.600 0.036 0.000 1.048 49 K CA 2.132 58.445 56.287 0.043 0.000 0.929 49 K CB -0.124 32.399 32.500 0.038 0.000 0.713 49 K HN 0.187 nan 8.250 nan 0.000 0.439 50 D N -0.262 120.159 120.400 0.035 0.000 2.144 50 D HA -0.118 4.522 4.640 -0.000 0.000 0.199 50 D C 1.718 178.037 176.300 0.031 0.000 0.984 50 D CA 1.653 55.669 54.000 0.027 0.000 0.834 50 D CB 0.074 40.887 40.800 0.021 0.000 0.955 50 D HN 0.307 nan 8.370 nan 0.000 0.465 51 S N -1.666 114.061 115.700 0.045 0.000 2.528 51 S HA 0.238 4.708 4.470 -0.000 0.000 0.219 51 S C 1.810 176.432 174.600 0.037 0.000 0.985 51 S CA 0.489 58.721 58.200 0.053 0.000 0.914 51 S CB 0.268 63.529 63.200 0.103 0.000 0.776 51 S HN 0.452 nan 8.310 nan 0.000 0.526 52 G N 1.316 110.138 108.800 0.036 0.000 2.143 52 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.248 52 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.248 52 G C -0.063 174.854 174.900 0.030 0.000 0.991 52 G CA 0.184 45.300 45.100 0.026 0.000 0.689 52 G HN 0.653 nan 8.290 nan 0.000 0.522 53 N N 0.774 119.505 118.700 0.051 0.000 2.458 53 N HA 0.696 5.436 4.740 -0.000 0.000 0.271 53 N C 0.213 175.768 175.510 0.075 0.000 1.210 53 N CA -0.046 53.041 53.050 0.062 0.000 0.978 53 N CB 0.676 39.228 38.487 0.108 0.000 1.206 53 N HN 0.646 nan 8.380 nan 0.000 0.536 54 K N -0.519 119.931 120.400 0.084 0.000 2.482 54 K HA 0.610 4.930 4.320 -0.000 0.000 0.257 54 K C -2.919 173.757 176.600 0.127 0.000 0.969 54 K CA -1.838 54.506 56.287 0.096 0.000 0.842 54 K CB 1.180 33.727 32.500 0.078 0.000 1.359 54 K HN 0.221 nan 8.250 nan 0.000 0.441 55 P HA 0.003 nan 4.420 nan 0.000 0.262 55 P C -1.900 175.514 177.300 0.190 0.000 1.182 55 P CA -0.943 62.271 63.100 0.190 0.000 0.761 55 P CB 0.246 32.073 31.700 0.210 0.000 0.795 56 P HA -0.152 nan 4.420 nan 0.000 0.218 56 P C 1.415 178.848 177.300 0.222 0.000 1.149 56 P CA 1.540 64.754 63.100 0.190 0.000 0.817 56 P CB -0.291 31.524 31.700 0.192 0.000 0.785 57 G N 0.267 109.246 108.800 0.300 0.000 2.535 57 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.218 57 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.218 57 G C 1.586 176.662 174.900 0.293 0.000 1.122 57 G CA 0.059 45.405 45.100 0.410 0.000 0.769 57 G HN 0.243 nan 8.290 nan 0.000 0.549 58 L N -0.739 120.606 121.223 0.203 0.000 2.201 58 L HA 0.118 4.458 4.340 -0.000 0.000 0.212 58 L C 1.016 177.955 176.870 0.115 0.000 1.105 58 L CA -0.050 54.870 54.840 0.132 0.000 0.775 58 L CB -0.140 41.983 42.059 0.106 0.000 0.913 58 L HN 0.184 nan 8.230 nan 0.000 0.440 59 L N 0.447 121.747 121.223 0.130 0.000 2.260 59 L HA 0.254 4.594 4.340 -0.000 0.000 0.289 59 L C -1.506 175.442 176.870 0.131 0.000 1.057 59 L CA -1.684 53.220 54.840 0.107 0.000 0.811 59 L CB 0.973 43.087 42.059 0.092 0.000 1.184 59 L HN -0.243 nan 8.230 nan 0.000 0.429 60 P HA -0.245 nan 4.420 nan 0.000 0.218 60 P C 1.153 178.538 177.300 0.141 0.000 1.165 60 P CA 1.984 65.156 63.100 0.120 0.000 0.922 60 P CB 0.099 31.850 31.700 0.085 0.000 0.794 61 R N -0.585 119.985 120.500 0.116 0.000 2.115 61 R HA -0.073 4.267 4.340 -0.000 0.000 0.230 61 R C 2.226 178.624 176.300 0.163 0.000 1.111 61 R CA 1.184 57.357 56.100 0.122 0.000 0.976 61 R CB -0.286 30.062 30.300 0.079 0.000 0.870 61 R HN 0.280 nan 8.270 nan 0.000 0.445 62 K N -0.605 119.893 120.400 0.163 0.000 2.103 62 K HA -0.023 4.297 4.320 -0.000 0.000 0.204 62 K C 2.099 178.852 176.600 0.255 0.000 1.052 62 K CA 1.126 57.535 56.287 0.202 0.000 0.945 62 K CB -0.063 32.537 32.500 0.166 0.000 0.722 62 K HN 0.235 nan 8.250 nan 0.000 0.443 63 G N 1.545 110.511 108.800 0.277 0.000 2.402 63 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.216 63 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.216 63 G C 1.495 176.578 174.900 0.306 0.000 1.162 63 G CA 0.452 45.787 45.100 0.392 0.000 0.777 63 G HN 0.073 nan 8.290 nan 0.000 0.539 64 L N -1.059 120.316 121.223 0.254 0.000 2.056 64 L HA -0.049 4.291 4.340 -0.000 0.000 0.207 64 L C 2.580 179.543 176.870 0.156 0.000 1.078 64 L CA 1.123 56.083 54.840 0.200 0.000 0.749 64 L CB -0.511 41.652 42.059 0.172 0.000 0.901 64 L HN 0.260 nan 8.230 nan 0.000 0.433 65 Y N 0.654 120.999 120.300 0.075 0.000 2.181 65 Y HA -0.266 4.284 4.550 -0.000 0.000 0.288 65 Y C 2.620 178.526 175.900 0.010 0.000 1.146 65 Y CA 1.518 59.643 58.100 0.041 0.000 1.164 65 Y CB -0.220 38.264 38.460 0.039 0.000 0.982 65 Y HN 0.026 nan 8.280 nan 0.000 0.515 66 M N -0.395 119.161 119.600 -0.073 0.000 2.106 66 M HA -0.286 4.194 4.480 -0.000 0.000 0.259 66 M C 2.458 178.502 176.300 -0.428 0.000 1.068 66 M CA 1.920 57.069 55.300 -0.252 0.000 1.100 66 M CB -0.622 31.836 32.600 -0.236 0.000 1.351 66 M HN 0.433 nan 8.290 nan 0.000 0.404 67 A N 0.636 123.329 122.820 -0.212 0.000 1.877 67 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 67 A C 1.881 179.381 177.584 -0.141 0.000 1.186 67 A CA 1.932 53.928 52.037 -0.068 0.000 0.620 67 A CB -0.786 18.299 19.000 0.141 0.000 0.822 67 A HN 0.494 nan 8.150 nan 0.000 0.443 68 N N -0.093 118.506 118.700 -0.167 0.000 2.142 68 N HA -0.135 4.604 4.740 -0.000 0.000 0.186 68 N C 1.478 176.825 175.510 -0.272 0.000 1.023 68 N CA 1.579 54.528 53.050 -0.168 0.000 0.852 68 N CB -0.472 37.941 38.487 -0.123 0.000 0.998 68 N HN 0.594 nan 8.380 nan 0.000 0.424 69 D N 0.972 121.080 120.400 -0.487 0.000 2.097 69 D HA -0.047 4.593 4.640 -0.000 0.000 0.195 69 D C 2.096 178.206 176.300 -0.318 0.000 0.989 69 D CA 0.748 54.474 54.000 -0.456 0.000 0.827 69 D CB -0.142 40.283 40.800 -0.625 0.000 0.966 69 D HN 0.132 nan 8.370 nan 0.000 0.456 70 L N 0.019 120.988 121.223 -0.423 0.000 2.131 70 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 70 L C 2.559 179.240 176.870 -0.314 0.000 1.092 70 L CA 0.961 55.517 54.840 -0.474 0.000 0.759 70 L CB -0.424 41.190 42.059 -0.742 0.000 0.903 70 L HN 0.088 nan 8.230 nan 0.000 0.435 71 K N 0.739 121.010 120.400 -0.215 0.000 2.057 71 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 71 K C 2.100 178.651 176.600 -0.083 0.000 1.050 71 K CA 1.203 57.417 56.287 -0.122 0.000 0.935 71 K CB 0.020 32.499 32.500 -0.035 0.000 0.715 71 K HN 0.265 nan 8.250 nan 0.000 0.439 72 L N 0.774 121.960 121.223 -0.062 0.000 2.072 72 L HA -0.118 4.222 4.340 -0.000 0.000 0.205 72 L C 2.331 179.199 176.870 -0.003 0.000 1.079 72 L CA 0.708 55.559 54.840 0.018 0.000 0.752 72 L CB -0.323 41.726 42.059 -0.016 0.000 0.906 72 L HN 0.198 nan 8.230 nan 0.000 0.436 73 L N -0.222 120.948 121.223 -0.087 0.000 2.191 73 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 73 L C 2.786 179.546 176.870 -0.182 0.000 1.103 73 L CA 0.867 55.656 54.840 -0.086 0.000 0.769 73 L CB -0.512 41.459 42.059 -0.146 0.000 0.908 73 L HN 0.292 nan 8.230 nan 0.000 0.438 74 R N -0.575 119.747 120.500 -0.297 0.000 2.091 74 R HA -0.193 4.147 4.340 -0.000 0.000 0.238 74 R C 2.300 178.366 176.300 -0.389 0.000 1.136 74 R CA 1.556 57.397 56.100 -0.432 0.000 0.959 74 R CB -0.158 29.798 30.300 -0.572 0.000 0.856 74 R HN 0.441 nan 8.270 nan 0.000 0.437 75 H N -1.443 117.578 119.070 -0.082 0.000 2.384 75 H HA -0.087 4.469 4.556 -0.000 0.000 0.300 75 H C 1.989 177.320 175.328 0.005 0.000 1.057 75 H CA 1.488 57.513 56.048 -0.039 0.000 1.370 75 H CB -0.572 29.179 29.762 -0.019 0.000 1.417 75 H HN 0.486 nan 8.280 nan 0.000 0.527 76 H N 0.916 119.998 119.070 0.020 0.000 2.353 76 H HA -0.028 4.528 4.556 -0.000 0.000 0.300 76 H C 1.731 177.027 175.328 -0.053 0.000 1.090 76 H CA 0.921 56.963 56.048 -0.010 0.000 1.327 76 H CB 0.237 29.994 29.762 -0.008 0.000 1.383 76 H HN 0.166 nan 8.280 nan 0.000 0.508 77 L N 0.194 121.306 121.223 -0.184 0.000 2.567 77 L HA 0.029 4.369 4.340 -0.000 0.000 0.225 77 L C 0.371 177.093 176.870 -0.246 0.000 1.119 77 L CA 0.218 54.885 54.840 -0.289 0.000 0.871 77 L CB 0.063 41.950 42.059 -0.288 0.000 1.036 77 L HN 0.314 nan 8.230 nan 0.000 0.459 78 Q N 1.024 120.708 119.800 -0.195 0.000 2.459 78 Q HA -0.162 4.178 4.340 -0.000 0.000 0.322 78 Q C -0.620 175.241 176.000 -0.231 0.000 1.427 78 Q CA 0.578 56.277 55.803 -0.173 0.000 0.861 78 Q CB -1.418 27.243 28.738 -0.128 0.000 1.137 78 Q HN 0.487 nan 8.270 nan 0.000 0.394 79 I N 1.295 121.667 120.570 -0.329 0.000 2.447 79 I HA 0.245 4.415 4.170 -0.000 0.000 0.287 79 I C -1.712 174.144 176.117 -0.435 0.000 1.023 79 I CA -2.362 58.662 61.300 -0.460 0.000 1.083 79 I CB 1.806 39.349 38.000 -0.761 0.000 1.245 79 I HN -0.065 nan 8.210 nan 0.000 0.434 80 P HA 0.043 nan 4.420 nan 0.000 0.246 80 P C -0.123 177.047 177.300 -0.217 0.000 1.675 80 P CA 0.357 63.348 63.100 -0.182 0.000 0.908 80 P CB -0.131 31.611 31.700 0.072 0.000 1.890 81 I N 1.310 121.646 120.570 -0.389 0.000 2.371 81 I HA 0.155 4.325 4.170 -0.000 0.000 0.290 81 I C -0.405 175.518 176.117 -0.323 0.000 1.028 81 I CA -0.723 60.484 61.300 -0.155 0.000 1.345 81 I CB 0.458 38.314 38.000 -0.240 0.000 1.407 81 I HN 0.117 nan 8.210 nan 0.000 0.501 82 H N 7.174 126.386 119.070 0.236 0.000 2.675 82 H HA 0.236 4.792 4.556 -0.000 0.000 0.258 82 H C -0.894 174.619 175.328 0.308 0.000 1.271 82 H CA -0.444 55.723 56.048 0.199 0.000 1.462 82 H CB 0.639 30.498 29.762 0.162 0.000 1.467 82 H HN 0.530 nan 8.280 nan 0.000 0.501 83 F N 5.475 125.506 119.950 0.134 0.000 2.571 83 F HA 0.099 4.626 4.527 -0.000 0.000 0.384 83 F C -1.582 174.338 175.800 0.200 0.000 1.058 83 F CA -1.656 56.410 58.000 0.109 0.000 1.200 83 F CB 0.678 39.597 39.000 -0.135 0.000 1.077 83 F HN 0.329 nan 8.300 nan 0.000 0.558 84 P HA 0.089 nan 4.420 nan 0.000 0.277 84 P C -0.341 176.951 177.300 -0.013 0.000 1.240 84 P CA -0.504 62.614 63.100 0.030 0.000 0.798 84 P CB 1.205 32.958 31.700 0.089 0.000 0.979 85 K N 1.211 121.648 120.400 0.062 0.000 2.147 85 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 85 K C 0.925 177.544 176.600 0.032 0.000 1.049 85 K CA 1.426 57.770 56.287 0.094 0.000 0.936 85 K CB -0.529 32.011 32.500 0.066 0.000 0.722 85 K HN 0.632 nan 8.250 nan 0.000 0.446 86 D N 0.795 121.184 120.400 -0.018 0.000 2.706 86 D HA -0.040 4.600 4.640 -0.000 0.000 0.236 86 D C 1.213 177.443 176.300 -0.117 0.000 1.231 86 D CA -0.493 53.446 54.000 -0.102 0.000 0.828 86 D CB -0.762 40.006 40.800 -0.055 0.000 1.015 86 D HN 0.166 nan 8.370 nan 0.000 0.484 87 F N -0.646 119.226 119.950 -0.130 0.000 2.202 87 F HA -0.044 4.483 4.527 -0.000 0.000 0.301 87 F C 1.654 177.499 175.800 0.074 0.000 1.082 87 F CA 0.426 58.367 58.000 -0.099 0.000 1.313 87 F CB -0.619 38.013 39.000 -0.613 0.000 1.024 87 F HN -0.032 nan 8.300 nan 0.000 0.495 88 L N -0.014 120.797 121.223 -0.687 0.000 2.093 88 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 88 L C 2.921 179.740 176.870 -0.084 0.000 1.085 88 L CA 1.436 56.083 54.840 -0.322 0.000 0.755 88 L CB -0.786 41.009 42.059 -0.441 0.000 0.904 88 L HN 0.437 nan 8.230 nan 0.000 0.435 89 S N -0.388 115.251 115.700 -0.102 0.000 2.368 89 S HA -0.140 4.330 4.470 -0.000 0.000 0.224 89 S C 1.986 176.595 174.600 0.015 0.000 1.029 89 S CA 1.209 59.386 58.200 -0.037 0.000 0.988 89 S CB -0.101 63.070 63.200 -0.049 0.000 0.838 89 S HN 0.176 nan 8.310 nan 0.000 0.462 90 V N 2.146 122.088 119.914 0.047 0.000 2.332 90 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 90 V C 2.478 178.646 176.094 0.123 0.000 1.055 90 V CA 2.313 64.652 62.300 0.065 0.000 1.038 90 V CB -0.643 31.233 31.823 0.088 0.000 0.651 90 V HN 0.531 nan 8.190 nan 0.000 0.450 91 M N -0.859 118.879 119.600 0.230 0.000 2.098 91 M HA -0.060 4.420 4.480 -0.000 0.000 0.262 91 M C 2.088 178.482 176.300 0.157 0.000 1.072 91 M CA 1.885 57.341 55.300 0.260 0.000 1.133 91 M CB -0.320 32.501 32.600 0.368 0.000 1.344 91 M HN 0.235 nan 8.290 nan 0.000 0.414 92 L N -1.117 120.174 121.223 0.113 0.000 2.249 92 L HA -0.024 4.315 4.340 -0.000 0.000 0.207 92 L C 2.320 179.218 176.870 0.047 0.000 1.090 92 L CA 0.492 55.377 54.840 0.077 0.000 0.802 92 L CB -0.604 41.491 42.059 0.060 0.000 0.947 92 L HN 0.228 nan 8.230 nan 0.000 0.453 93 E N 0.805 121.024 120.200 0.031 0.000 2.140 93 E HA -0.047 4.302 4.350 -0.000 0.000 0.191 93 E C 1.942 178.548 176.600 0.009 0.000 0.973 93 E CA 0.833 57.241 56.400 0.013 0.000 0.829 93 E CB 0.262 29.962 29.700 -0.000 0.000 0.781 93 E HN 0.478 nan 8.360 nan 0.000 0.466 94 K N -0.032 120.373 120.400 0.009 0.000 2.172 94 K HA 0.212 4.532 4.320 -0.000 0.000 0.203 94 K C 1.099 177.699 176.600 -0.001 0.000 1.040 94 K CA 0.694 56.976 56.287 -0.008 0.000 0.974 94 K CB 0.247 32.729 32.500 -0.030 0.000 0.857 94 K HN 0.141 nan 8.250 nan 0.000 0.464 95 G N 1.005 109.818 108.800 0.021 0.000 2.741 95 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.222 95 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.222 95 G C 0.080 174.980 174.900 -0.001 0.000 1.364 95 G CA -0.043 45.076 45.100 0.032 0.000 0.866 95 G HN 0.363 nan 8.290 nan 0.000 0.555 96 S N -1.481 114.222 115.700 0.005 0.000 3.031 96 S HA 0.408 4.878 4.470 -0.000 0.000 0.253 96 S C 1.548 176.132 174.600 -0.028 0.000 0.996 96 S CA 0.970 59.152 58.200 -0.030 0.000 1.098 96 S CB 0.778 63.963 63.200 -0.025 0.000 1.042 96 S HN 1.607 nan 8.310 nan 0.000 0.593 97 L N 2.665 123.880 121.223 -0.013 0.000 1.971 97 L HA -0.013 4.327 4.340 -0.000 0.000 0.215 97 L C 2.334 179.199 176.870 -0.010 0.000 1.072 97 L CA 2.299 57.135 54.840 -0.008 0.000 0.758 97 L CB -1.167 40.891 42.059 -0.001 0.000 0.889 97 L HN 0.409 nan 8.230 nan 0.000 0.433 98 S N -0.357 115.333 115.700 -0.015 0.000 2.368 98 S HA -0.154 4.315 4.470 -0.000 0.000 0.225 98 S C 2.064 176.673 174.600 0.014 0.000 1.030 98 S CA 1.085 59.282 58.200 -0.004 0.000 0.999 98 S CB -0.647 62.536 63.200 -0.029 0.000 0.844 98 S HN 0.680 nan 8.310 nan 0.000 0.459 99 A N 1.710 124.512 122.820 -0.029 0.000 1.902 99 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 99 A C 2.075 179.671 177.584 0.019 0.000 1.181 99 A CA 1.452 53.472 52.037 -0.028 0.000 0.623 99 A CB -0.487 18.444 19.000 -0.115 0.000 0.818 99 A HN 0.365 nan 8.150 nan 0.000 0.443 100 M N -0.743 118.838 119.600 -0.032 0.000 2.254 100 M HA 0.005 4.485 4.480 -0.000 0.000 0.265 100 M C 2.078 178.362 176.300 -0.028 0.000 1.066 100 M CA 1.128 56.390 55.300 -0.062 0.000 1.123 100 M CB -1.201 31.349 32.600 -0.084 0.000 1.388 100 M HN 0.397 nan 8.290 nan 0.000 0.425 101 R N -1.038 119.469 120.500 0.011 0.000 2.092 101 R HA -0.116 4.224 4.340 -0.000 0.000 0.231 101 R C 2.122 178.444 176.300 0.037 0.000 1.119 101 R CA 1.190 57.299 56.100 0.016 0.000 0.970 101 R CB -0.442 29.874 30.300 0.028 0.000 0.864 101 R HN 0.248 nan 8.270 nan 0.000 0.440 102 F N 1.402 121.318 119.950 -0.057 0.000 2.102 102 F HA -0.133 4.394 4.527 -0.000 0.000 0.298 102 F C 1.784 177.558 175.800 -0.044 0.000 1.105 102 F CA 1.386 59.358 58.000 -0.047 0.000 1.239 102 F CB -0.156 38.809 39.000 -0.058 0.000 0.991 102 F HN -0.101 nan 8.300 nan 0.000 0.474 103 L N -0.572 120.627 121.223 -0.039 0.000 2.201 103 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 103 L C 2.266 179.046 176.870 -0.150 0.000 1.105 103 L CA 1.529 56.296 54.840 -0.122 0.000 0.775 103 L CB -1.019 41.015 42.059 -0.042 0.000 0.913 103 L HN 0.169 nan 8.230 nan 0.000 0.440 104 T N -0.156 114.325 114.554 -0.122 0.000 2.737 104 T HA -0.128 4.221 4.350 -0.000 0.000 0.265 104 T C 2.052 176.677 174.700 -0.125 0.000 1.038 104 T CA 1.271 63.312 62.100 -0.100 0.000 1.144 104 T CB -0.162 68.665 68.868 -0.068 0.000 0.866 104 T HN 0.440 nan 8.240 nan 0.000 0.434 105 A N 1.047 123.765 122.820 -0.169 0.000 1.908 105 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 105 A C 2.573 180.026 177.584 -0.218 0.000 1.181 105 A CA 1.389 53.317 52.037 -0.181 0.000 0.627 105 A CB -1.074 17.808 19.000 -0.197 0.000 0.818 105 A HN 0.350 nan 8.150 nan 0.000 0.445 106 V N 0.896 120.613 119.914 -0.329 0.000 2.332 106 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 106 V C 2.464 178.496 176.094 -0.104 0.000 1.055 106 V CA 2.325 64.479 62.300 -0.243 0.000 1.038 106 V CB -1.058 30.581 31.823 -0.307 0.000 0.651 106 V HN 0.725 nan 8.190 nan 0.000 0.450 107 N N 0.060 118.705 118.700 -0.091 0.000 2.223 107 N HA -0.114 4.626 4.740 -0.000 0.000 0.185 107 N C 1.599 177.078 175.510 -0.052 0.000 1.016 107 N CA 1.443 54.469 53.050 -0.040 0.000 0.863 107 N CB -0.241 38.231 38.487 -0.026 0.000 0.983 107 N HN 0.474 nan 8.380 nan 0.000 0.429 108 L N -0.358 120.818 121.223 -0.078 0.000 2.131 108 L HA 0.017 4.357 4.340 -0.000 0.000 0.206 108 L C 1.689 178.489 176.870 -0.117 0.000 1.087 108 L CA 1.018 55.809 54.840 -0.081 0.000 0.767 108 L CB -0.138 41.875 42.059 -0.077 0.000 0.917 108 L HN 0.228 nan 8.230 nan 0.000 0.441 109 E N -2.109 117.989 120.200 -0.170 0.000 2.364 109 E HA 0.091 4.441 4.350 -0.000 0.000 0.203 109 E C 0.122 176.405 176.600 -0.528 0.000 0.888 109 E CA 0.176 56.379 56.400 -0.328 0.000 0.989 109 E CB 0.658 30.143 29.700 -0.358 0.000 0.985 109 E HN 0.385 nan 8.360 nan 0.000 0.499 110 H N 0.571 119.608 119.070 -0.055 0.000 2.511 110 H HA 0.142 4.698 4.556 -0.000 0.000 0.228 110 H C -1.996 173.315 175.328 -0.028 0.000 1.424 110 H CA -1.555 54.470 56.048 -0.037 0.000 1.321 110 H CB 0.914 30.651 29.762 -0.041 0.000 1.720 110 H HN 0.093 nan 8.280 nan 0.000 0.512 111 P HA -0.175 nan 4.420 nan 0.000 0.221 111 P C 1.332 178.673 177.300 0.068 0.000 1.145 111 P CA 1.078 64.206 63.100 0.047 0.000 0.795 111 P CB 0.435 32.150 31.700 0.026 0.000 0.775 112 E N -0.525 119.722 120.200 0.078 0.000 2.418 112 E HA -0.092 4.258 4.350 -0.000 0.000 0.197 112 E C 1.458 178.100 176.600 0.071 0.000 1.026 112 E CA 0.808 57.250 56.400 0.070 0.000 0.862 112 E CB -0.621 29.118 29.700 0.065 0.000 0.799 112 E HN 0.259 nan 8.360 nan 0.000 0.518 113 M N 0.208 119.855 119.600 0.077 0.000 2.371 113 M HA 0.132 4.612 4.480 -0.000 0.000 0.246 113 M C 1.700 178.047 176.300 0.079 0.000 1.103 113 M CA -0.059 55.280 55.300 0.066 0.000 1.010 113 M CB -0.125 32.499 32.600 0.039 0.000 1.457 113 M HN 0.093 nan 8.290 nan 0.000 0.486 114 L N 1.487 122.762 121.223 0.088 0.000 2.017 114 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 114 L C 2.316 179.281 176.870 0.159 0.000 1.073 114 L CA 2.143 57.046 54.840 0.105 0.000 0.745 114 L CB -0.611 41.517 42.059 0.115 0.000 0.894 114 L HN 0.381 nan 8.230 nan 0.000 0.432 115 E N -0.532 119.789 120.200 0.202 0.000 2.038 115 E HA -0.282 4.067 4.350 -0.000 0.000 0.195 115 E C 2.164 178.953 176.600 0.314 0.000 1.000 115 E CA 1.618 58.221 56.400 0.338 0.000 0.803 115 E CB -0.103 29.749 29.700 0.253 0.000 0.750 115 E HN 0.506 nan 8.360 nan 0.000 0.448 116 K N -0.009 120.508 120.400 0.195 0.000 2.057 116 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 116 K C 2.200 178.872 176.600 0.119 0.000 1.049 116 K CA 1.025 57.407 56.287 0.158 0.000 0.931 116 K CB -0.148 32.416 32.500 0.107 0.000 0.714 116 K HN 0.177 nan 8.250 nan 0.000 0.440 117 A N 1.014 123.896 122.820 0.102 0.000 1.933 117 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 117 A C 2.195 179.791 177.584 0.020 0.000 1.175 117 A CA 1.756 53.849 52.037 0.093 0.000 0.628 117 A CB -0.419 18.662 19.000 0.135 0.000 0.814 117 A HN 0.160 nan 8.150 nan 0.000 0.444 118 S N -0.833 114.853 115.700 -0.023 0.000 2.355 118 S HA -0.146 4.324 4.470 -0.000 0.000 0.222 118 S C 2.086 176.546 174.600 -0.233 0.000 1.031 118 S CA 1.303 59.350 58.200 -0.253 0.000 0.993 118 S CB -0.335 62.632 63.200 -0.388 0.000 0.859 118 S HN 0.688 nan 8.310 nan 0.000 0.453 119 R N 1.274 121.788 120.500 0.023 0.000 2.091 119 R HA -0.115 4.224 4.340 -0.000 0.000 0.238 119 R C 1.886 178.197 176.300 0.018 0.000 1.136 119 R CA 1.390 57.589 56.100 0.166 0.000 0.959 119 R CB -0.139 30.373 30.300 0.353 0.000 0.856 119 R HN 0.227 nan 8.270 nan 0.000 0.437 120 E N 0.694 120.896 120.200 0.003 0.000 2.110 120 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 120 E C 2.082 178.610 176.600 -0.121 0.000 0.988 120 E CA 0.969 57.349 56.400 -0.035 0.000 0.804 120 E CB -0.165 29.528 29.700 -0.012 0.000 0.745 120 E HN 0.429 nan 8.360 nan 0.000 0.458 121 L N -0.636 120.479 121.223 -0.181 0.000 2.093 121 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 121 L C 2.514 179.192 176.870 -0.319 0.000 1.085 121 L CA 0.794 55.476 54.840 -0.263 0.000 0.755 121 L CB -0.314 41.560 42.059 -0.308 0.000 0.904 121 L HN 0.214 nan 8.230 nan 0.000 0.435 122 W N -0.360 120.645 121.300 -0.492 0.000 2.358 122 W HA -0.177 4.483 4.660 0.000 0.000 0.303 122 W C 2.575 178.596 176.519 -0.829 0.000 1.208 122 W CA 0.895 57.773 57.345 -0.778 0.000 1.274 122 W CB -0.420 28.185 29.460 -1.424 0.000 1.138 122 W HN 0.169 nan 8.180 nan 0.000 0.515 123 M N -0.109 119.245 119.600 -0.409 0.000 2.108 123 M HA -0.201 4.279 4.480 -0.000 0.000 0.261 123 M C 2.005 178.248 176.300 -0.096 0.000 1.066 123 M CA 1.571 56.758 55.300 -0.188 0.000 1.107 123 M CB -1.338 31.247 32.600 -0.024 0.000 1.356 123 M HN 0.039 nan 8.290 nan 0.000 0.406 124 R N -0.888 119.525 120.500 -0.145 0.000 2.070 124 R HA -0.124 4.216 4.340 -0.000 0.000 0.232 124 R C 2.313 178.506 176.300 -0.179 0.000 1.138 124 R CA 1.586 57.604 56.100 -0.136 0.000 0.936 124 R CB -0.868 29.333 30.300 -0.165 0.000 0.839 124 R HN 0.267 nan 8.270 nan 0.000 0.429 125 V N -0.402 119.313 119.914 -0.331 0.000 2.379 125 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 125 V C 0.792 176.598 176.094 -0.480 0.000 1.044 125 V CA 1.567 63.526 62.300 -0.569 0.000 1.036 125 V CB -0.151 31.092 31.823 -0.966 0.000 0.664 125 V HN 0.461 nan 8.190 nan 0.000 0.453 126 W N -1.618 119.748 121.300 0.111 0.000 3.127 126 W HA 0.334 4.994 4.660 -0.000 0.000 0.344 126 W C 2.347 179.057 176.519 0.318 0.000 1.151 126 W CA 0.305 57.800 57.345 0.251 0.000 1.765 126 W CB 0.451 30.136 29.460 0.374 0.000 1.085 126 W HN 0.148 nan 8.180 nan 0.000 0.596 127 S N 0.245 116.184 115.700 0.398 0.000 2.807 127 S HA 0.138 4.608 4.470 -0.000 0.000 0.247 127 S C 1.580 176.382 174.600 0.337 0.000 1.078 127 S CA 0.250 58.721 58.200 0.451 0.000 0.867 127 S CB 0.134 63.585 63.200 0.418 0.000 0.797 127 S HN 0.070 nan 8.310 nan 0.000 0.515 128 R N 1.393 121.995 120.500 0.170 0.000 2.397 128 R HA 0.334 4.674 4.340 -0.000 0.000 0.241 128 R C 0.067 176.394 176.300 0.044 0.000 0.914 128 R CA 0.141 56.293 56.100 0.086 0.000 1.071 128 R CB -0.196 30.129 30.300 0.043 0.000 1.116 128 R HN 0.599 nan 8.270 nan 0.000 0.524 129 N N 1.923 120.657 118.700 0.056 0.000 2.727 129 N HA -0.188 4.552 4.740 -0.000 0.000 0.249 129 N C -1.172 174.312 175.510 -0.044 0.000 1.048 129 N CA 0.262 53.319 53.050 0.012 0.000 0.714 129 N CB -0.257 38.256 38.487 0.043 0.000 0.959 129 N HN 0.390 nan 8.380 nan 0.000 0.544 130 E N 0.349 120.502 120.200 -0.079 0.000 2.227 130 E HA 0.181 4.531 4.350 -0.000 0.000 0.268 130 E C -0.444 176.075 176.600 -0.135 0.000 0.990 130 E CA -0.803 55.542 56.400 -0.092 0.000 0.856 130 E CB 1.052 30.703 29.700 -0.081 0.000 1.159 130 E HN 0.303 nan 8.360 nan 0.000 0.401 131 D N 0.995 121.325 120.400 -0.118 0.000 2.399 131 D HA 0.063 4.703 4.640 -0.000 0.000 0.241 131 D C 0.329 176.536 176.300 -0.155 0.000 1.133 131 D CA 0.036 53.958 54.000 -0.130 0.000 0.890 131 D CB 0.513 41.253 40.800 -0.099 0.000 1.201 131 D HN 0.504 nan 8.370 nan 0.000 0.432 132 I N -0.121 120.348 120.570 -0.169 0.000 3.994 132 I HA 0.231 4.401 4.170 -0.000 0.000 0.323 132 I C 0.804 176.830 176.117 -0.152 0.000 1.501 132 I CA -0.337 60.854 61.300 -0.183 0.000 1.112 132 I CB 0.394 38.258 38.000 -0.226 0.000 1.254 132 I HN 0.383 nan 8.210 nan 0.000 0.495 133 T N -3.094 111.387 114.554 -0.122 0.000 3.023 133 T HA 0.295 4.645 4.350 -0.000 0.000 0.249 133 T C 0.631 175.277 174.700 -0.089 0.000 1.050 133 T CA 0.139 62.182 62.100 -0.094 0.000 1.088 133 T CB -0.105 68.720 68.868 -0.072 0.000 0.946 133 T HN 0.398 nan 8.240 nan 0.000 0.480 134 E N 2.396 122.539 120.200 -0.094 0.000 2.331 134 E HA 0.234 4.583 4.350 -0.000 0.000 0.272 134 E C -1.879 174.657 176.600 -0.107 0.000 1.036 134 E CA -2.408 53.940 56.400 -0.086 0.000 0.864 134 E CB 1.370 31.025 29.700 -0.075 0.000 1.035 134 E HN 0.060 nan 8.360 nan 0.000 0.408 135 P HA -0.288 nan 4.420 nan 0.000 0.216 135 P C 1.284 178.508 177.300 -0.127 0.000 1.157 135 P CA 1.439 64.475 63.100 -0.107 0.000 0.880 135 P CB 0.167 31.825 31.700 -0.069 0.000 0.791 136 Q N -0.672 119.069 119.800 -0.099 0.000 2.170 136 Q HA -0.100 4.240 4.340 -0.000 0.000 0.203 136 Q C 1.944 177.872 176.000 -0.120 0.000 0.976 136 Q CA 1.760 57.506 55.803 -0.096 0.000 0.858 136 Q CB -1.688 27.008 28.738 -0.071 0.000 0.907 136 Q HN 0.210 nan 8.270 nan 0.000 0.433 137 S N 1.404 117.026 115.700 -0.130 0.000 2.356 137 S HA -0.012 4.458 4.470 -0.000 0.000 0.223 137 S C 2.123 176.603 174.600 -0.201 0.000 1.032 137 S CA 1.104 59.217 58.200 -0.146 0.000 1.005 137 S CB -0.246 62.869 63.200 -0.141 0.000 0.867 137 S HN 0.338 nan 8.310 nan 0.000 0.449 138 I N 1.344 121.756 120.570 -0.264 0.000 2.315 138 I HA -0.142 4.028 4.170 -0.000 0.000 0.248 138 I C 2.003 177.844 176.117 -0.460 0.000 1.117 138 I CA 0.930 61.969 61.300 -0.435 0.000 1.404 138 I CB -0.382 37.273 38.000 -0.575 0.000 1.071 138 I HN 0.219 nan 8.210 nan 0.000 0.419 139 L N 0.575 121.612 121.223 -0.310 0.000 2.046 139 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 139 L C 2.903 179.686 176.870 -0.146 0.000 1.077 139 L CA 1.308 56.022 54.840 -0.209 0.000 0.747 139 L CB -0.730 41.253 42.059 -0.127 0.000 0.896 139 L HN 0.243 nan 8.230 nan 0.000 0.432 140 A N 0.141 122.881 122.820 -0.133 0.000 1.877 140 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 140 A C 2.543 180.072 177.584 -0.090 0.000 1.186 140 A CA 1.835 53.816 52.037 -0.094 0.000 0.620 140 A CB -0.724 18.224 19.000 -0.087 0.000 0.822 140 A HN 0.406 nan 8.150 nan 0.000 0.443 141 A N -0.153 122.589 122.820 -0.129 0.000 1.877 141 A HA 0.139 4.458 4.320 -0.000 0.000 0.216 141 A C 2.533 180.082 177.584 -0.059 0.000 1.186 141 A CA 2.246 54.219 52.037 -0.107 0.000 0.620 141 A CB -1.099 17.807 19.000 -0.156 0.000 0.822 141 A HN 1.099 nan 8.150 nan 0.000 0.443 142 A N -0.201 122.572 122.820 -0.079 0.000 1.902 142 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 142 A C 1.937 179.540 177.584 0.031 0.000 1.181 142 A CA 1.697 53.762 52.037 0.045 0.000 0.623 142 A CB -0.580 18.485 19.000 0.108 0.000 0.818 142 A HN 0.645 nan 8.150 nan 0.000 0.443 143 E N -0.636 119.560 120.200 -0.006 0.000 2.110 143 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 143 E C 2.047 178.647 176.600 -0.001 0.000 0.988 143 E CA 1.311 57.708 56.400 -0.004 0.000 0.804 143 E CB -0.133 29.556 29.700 -0.017 0.000 0.745 143 E HN 0.626 nan 8.360 nan 0.000 0.458 144 K N 0.548 120.945 120.400 -0.005 0.000 2.211 144 K HA -0.053 4.267 4.320 -0.000 0.000 0.203 144 K C 1.903 178.514 176.600 0.018 0.000 1.050 144 K CA 0.829 57.118 56.287 0.003 0.000 0.945 144 K CB 0.037 32.535 32.500 -0.003 0.000 0.732 144 K HN 0.042 nan 8.250 nan 0.000 0.451 145 A N -0.299 122.537 122.820 0.026 0.000 2.119 145 A HA 0.104 4.424 4.320 -0.000 0.000 0.217 145 A C 1.476 179.079 177.584 0.033 0.000 1.153 145 A CA 1.293 53.356 52.037 0.043 0.000 0.692 145 A CB -0.247 18.791 19.000 0.063 0.000 0.799 145 A HN 0.515 nan 8.150 nan 0.000 0.458 146 G N -2.450 106.361 108.800 0.020 0.000 2.255 146 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.196 146 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.196 146 G C 0.265 175.160 174.900 -0.008 0.000 0.998 146 G CA -0.005 45.099 45.100 0.007 0.000 0.656 146 G HN 0.304 nan 8.290 nan 0.000 0.490 147 M N 2.154 121.751 119.600 -0.004 0.000 2.226 147 M HA 0.450 4.930 4.480 -0.000 0.000 0.324 147 M C 1.268 177.559 176.300 -0.015 0.000 1.112 147 M CA 0.363 55.649 55.300 -0.024 0.000 1.176 147 M CB 0.882 33.485 32.600 0.004 0.000 1.430 147 M HN 0.485 nan 8.290 nan 0.000 0.462 148 S N 0.981 116.665 115.700 -0.026 0.000 2.632 148 S HA 0.480 4.950 4.470 -0.000 0.000 0.271 148 S C 0.958 175.558 174.600 -0.001 0.000 1.260 148 S CA -0.431 57.761 58.200 -0.014 0.000 1.010 148 S CB 1.411 64.601 63.200 -0.017 0.000 0.965 148 S HN 0.748 nan 8.310 nan 0.000 0.534 149 A N 1.271 124.091 122.820 -0.000 0.000 1.986 149 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 149 A C 2.041 179.632 177.584 0.013 0.000 1.171 149 A CA 1.835 53.874 52.037 0.003 0.000 0.640 149 A CB -0.999 18.000 19.000 -0.002 0.000 0.811 149 A HN 0.960 nan 8.150 nan 0.000 0.451 150 E N -0.653 119.554 120.200 0.011 0.000 2.072 150 E HA -0.198 4.152 4.350 -0.000 0.000 0.190 150 E C 2.333 178.952 176.600 0.031 0.000 0.982 150 E CA 1.234 57.646 56.400 0.019 0.000 0.803 150 E CB -0.209 29.499 29.700 0.014 0.000 0.755 150 E HN 0.755 nan 8.360 nan 0.000 0.453 151 Q N 0.550 120.363 119.800 0.022 0.000 2.020 151 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 151 Q C 2.343 178.389 176.000 0.077 0.000 0.982 151 Q CA 1.371 57.192 55.803 0.030 0.000 0.838 151 Q CB -0.247 28.459 28.738 -0.053 0.000 0.899 151 Q HN 0.223 nan 8.270 nan 0.000 0.423 152 A N 0.924 123.797 122.820 0.088 0.000 1.892 152 A HA -0.312 4.008 4.320 -0.000 0.000 0.218 152 A C 2.067 179.752 177.584 0.168 0.000 1.188 152 A CA 1.940 54.083 52.037 0.177 0.000 0.631 152 A CB -0.678 18.388 19.000 0.110 0.000 0.822 152 A HN 0.303 nan 8.150 nan 0.000 0.447 153 Q N -0.147 119.705 119.800 0.087 0.000 2.084 153 Q HA -0.053 4.287 4.340 -0.000 0.000 0.202 153 Q C 1.965 178.012 176.000 0.079 0.000 0.978 153 Q CA 2.309 58.151 55.803 0.065 0.000 0.844 153 Q CB -1.091 27.668 28.738 0.035 0.000 0.898 153 Q HN 0.500 nan 8.270 nan 0.000 0.426 154 G N 0.192 109.038 108.800 0.076 0.000 2.422 154 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 154 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 154 G C 1.347 176.294 174.900 0.077 0.000 1.146 154 G CA 0.934 46.075 45.100 0.067 0.000 0.769 154 G HN 0.384 nan 8.290 nan 0.000 0.547 155 L N -0.507 120.783 121.223 0.112 0.000 2.072 155 L HA 0.059 4.399 4.340 -0.000 0.000 0.205 155 L C 2.642 179.611 176.870 0.165 0.000 1.079 155 L CA 0.300 55.192 54.840 0.087 0.000 0.752 155 L CB -0.387 41.678 42.059 0.010 0.000 0.906 155 L HN 0.203 nan 8.230 nan 0.000 0.436 156 L N 0.205 121.588 121.223 0.266 0.000 2.127 156 L HA -0.215 4.125 4.340 -0.000 0.000 0.211 156 L C 2.283 179.220 176.870 0.112 0.000 1.089 156 L CA 1.760 56.734 54.840 0.224 0.000 0.757 156 L CB -0.473 41.656 42.059 0.116 0.000 0.899 156 L HN 0.231 nan 8.230 nan 0.000 0.434 157 E N -0.783 119.464 120.200 0.079 0.000 2.338 157 E HA -0.178 4.172 4.350 -0.000 0.000 0.197 157 E C 1.503 178.125 176.600 0.037 0.000 1.007 157 E CA 0.726 57.154 56.400 0.046 0.000 0.849 157 E CB 0.028 29.749 29.700 0.035 0.000 0.774 157 E HN 0.543 nan 8.360 nan 0.000 0.506 158 K N 0.539 120.964 120.400 0.042 0.000 2.358 158 K HA 0.115 4.435 4.320 -0.000 0.000 0.197 158 K C 1.978 178.590 176.600 0.021 0.000 1.025 158 K CA -0.015 56.285 56.287 0.021 0.000 1.104 158 K CB 0.229 32.731 32.500 0.004 0.000 0.855 158 K HN 0.202 nan 8.250 nan 0.000 0.531 159 I N -2.178 118.420 120.570 0.046 0.000 2.567 159 I HA -0.105 4.065 4.170 -0.000 0.000 0.257 159 I C 1.723 177.855 176.117 0.024 0.000 1.184 159 I CA 1.232 62.559 61.300 0.045 0.000 1.451 159 I CB -0.204 37.846 38.000 0.083 0.000 1.089 159 I HN -0.099 nan 8.210 nan 0.000 0.441 160 A N 1.176 124.008 122.820 0.019 0.000 2.387 160 A HA 0.222 4.541 4.320 -0.000 0.000 0.234 160 A C 1.121 178.709 177.584 0.006 0.000 1.253 160 A CA 0.368 52.412 52.037 0.011 0.000 0.894 160 A CB -0.709 18.297 19.000 0.010 0.000 0.963 160 A HN 0.571 nan 8.150 nan 0.000 0.508 161 T N -2.931 111.626 114.554 0.005 0.000 2.913 161 T HA 0.354 4.704 4.350 -0.000 0.000 0.297 161 T C -1.688 173.010 174.700 -0.002 0.000 1.029 161 T CA -1.271 60.829 62.100 0.000 0.000 1.104 161 T CB 1.086 69.953 68.868 -0.002 0.000 0.964 161 T HN -0.046 nan 8.240 nan 0.000 0.532 162 P HA -0.108 nan 4.420 nan 0.000 0.216 162 P C 1.566 178.863 177.300 -0.005 0.000 1.153 162 P CA 1.074 64.172 63.100 -0.003 0.000 0.858 162 P CB 0.101 31.800 31.700 -0.003 0.000 0.789 163 K N -0.167 120.228 120.400 -0.008 0.000 2.032 163 K HA -0.129 4.191 4.320 -0.000 0.000 0.209 163 K C 1.808 178.400 176.600 -0.014 0.000 1.048 163 K CA 1.526 57.806 56.287 -0.012 0.000 0.927 163 K CB -0.574 31.917 32.500 -0.016 0.000 0.712 163 K HN -0.079 nan 8.250 nan 0.000 0.441 164 V N 1.670 121.574 119.914 -0.016 0.000 2.307 164 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 164 V C 2.165 178.250 176.094 -0.013 0.000 1.045 164 V CA 1.816 64.104 62.300 -0.020 0.000 1.024 164 V CB -0.387 31.424 31.823 -0.020 0.000 0.651 164 V HN 0.352 nan 8.190 nan 0.000 0.449 165 K N 0.406 120.802 120.400 -0.007 0.000 2.032 165 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 165 K C 1.931 178.530 176.600 -0.002 0.000 1.048 165 K CA 2.085 58.371 56.287 -0.003 0.000 0.927 165 K CB -0.411 32.090 32.500 0.000 0.000 0.712 165 K HN 0.572 nan 8.250 nan 0.000 0.441 166 N N 0.505 119.203 118.700 -0.002 0.000 2.223 166 N HA -0.206 4.534 4.740 -0.000 0.000 0.185 166 N C 1.997 177.508 175.510 0.002 0.000 1.016 166 N CA 0.703 53.753 53.050 0.001 0.000 0.863 166 N CB 0.000 38.487 38.487 -0.001 0.000 0.983 166 N HN 0.155 nan 8.380 nan 0.000 0.429 167 Q N 1.291 121.089 119.800 -0.003 0.000 2.079 167 Q HA -0.081 4.259 4.340 -0.000 0.000 0.200 167 Q C 1.949 177.951 176.000 0.004 0.000 0.974 167 Q CA 1.044 56.846 55.803 -0.002 0.000 0.840 167 Q CB -0.275 28.456 28.738 -0.013 0.000 0.898 167 Q HN 0.301 nan 8.270 nan 0.000 0.430 168 L N 0.724 121.945 121.223 -0.004 0.000 2.046 168 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 168 L C 2.173 179.052 176.870 0.015 0.000 1.077 168 L CA 2.123 56.961 54.840 -0.003 0.000 0.747 168 L CB -0.678 41.373 42.059 -0.014 0.000 0.896 168 L HN 0.264 nan 8.230 nan 0.000 0.432 169 K N -0.886 119.522 120.400 0.014 0.000 2.057 169 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 169 K C 1.968 178.585 176.600 0.028 0.000 1.049 169 K CA 1.505 57.804 56.287 0.019 0.000 0.931 169 K CB -0.065 32.443 32.500 0.013 0.000 0.714 169 K HN 0.320 nan 8.250 nan 0.000 0.440 170 E N 0.133 120.350 120.200 0.028 0.000 2.077 170 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 170 E C 2.054 178.697 176.600 0.071 0.000 0.989 170 E CA 1.480 57.902 56.400 0.036 0.000 0.800 170 E CB -0.369 29.347 29.700 0.028 0.000 0.746 170 E HN 0.376 nan 8.360 nan 0.000 0.452 171 T N 0.751 115.359 114.554 0.090 0.000 2.746 171 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 171 T C 1.935 176.776 174.700 0.235 0.000 1.039 171 T CA 1.716 63.922 62.100 0.176 0.000 1.142 171 T CB -0.327 68.611 68.868 0.117 0.000 0.866 171 T HN 0.169 nan 8.240 nan 0.000 0.444 172 T N 2.042 116.675 114.554 0.132 0.000 2.821 172 T HA -0.063 4.287 4.350 -0.000 0.000 0.267 172 T C 1.914 176.644 174.700 0.049 0.000 1.046 172 T CA 1.023 63.183 62.100 0.101 0.000 1.139 172 T CB -0.210 68.693 68.868 0.059 0.000 0.871 172 T HN 0.533 nan 8.240 nan 0.000 0.454 173 E N 0.998 121.221 120.200 0.038 0.000 2.150 173 E HA -0.005 4.345 4.350 -0.000 0.000 0.193 173 E C 2.515 179.095 176.600 -0.033 0.000 0.985 173 E CA 0.786 57.186 56.400 0.001 0.000 0.814 173 E CB -0.161 29.540 29.700 0.001 0.000 0.752 173 E HN 0.473 nan 8.360 nan 0.000 0.466 174 A N 1.544 124.367 122.820 0.005 0.000 1.930 174 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 174 A C 2.386 179.848 177.584 -0.204 0.000 1.175 174 A CA 1.508 53.513 52.037 -0.054 0.000 0.627 174 A CB -0.487 18.611 19.000 0.163 0.000 0.815 174 A HN 0.285 nan 8.150 nan 0.000 0.443 175 A N -0.811 121.842 122.820 -0.279 0.000 1.902 175 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 175 A C 2.303 179.746 177.584 -0.235 0.000 1.181 175 A CA 1.692 53.370 52.037 -0.598 0.000 0.623 175 A CB -1.300 17.382 19.000 -0.530 0.000 0.818 175 A HN 0.603 nan 8.150 nan 0.000 0.443 176 C N -0.952 118.270 119.300 -0.131 0.000 2.429 176 C HA -0.072 4.388 4.460 -0.000 0.000 0.277 176 C C 2.785 177.740 174.990 -0.059 0.000 1.262 176 C CA 1.006 59.985 59.018 -0.065 0.000 1.733 176 C CB -1.344 26.376 27.740 -0.034 0.000 2.010 176 C HN 0.567 nan 8.230 nan 0.000 0.483 177 R N -0.770 119.663 120.500 -0.111 0.000 2.152 177 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 177 R C 1.708 177.945 176.300 -0.106 0.000 1.117 177 R CA 1.313 57.334 56.100 -0.131 0.000 0.981 177 R CB -0.364 29.811 30.300 -0.208 0.000 0.870 177 R HN 0.683 nan 8.270 nan 0.000 0.451 178 Y N -0.641 119.608 120.300 -0.086 0.000 2.546 178 Y HA 0.021 4.572 4.550 0.000 0.000 0.287 178 Y C 1.476 177.344 175.900 -0.053 0.000 1.158 178 Y CA 0.241 58.297 58.100 -0.074 0.000 1.307 178 Y CB 0.748 39.124 38.460 -0.140 0.000 1.036 178 Y HN 0.307 nan 8.280 nan 0.000 0.532 179 G N 0.066 108.918 108.800 0.086 0.000 2.134 179 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.209 179 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.209 179 G C 0.081 175.025 174.900 0.075 0.000 0.993 179 G CA -0.258 44.892 45.100 0.083 0.000 0.669 179 G HN 0.506 nan 8.290 nan 0.000 0.519 180 A N -0.065 122.742 122.820 -0.021 0.000 2.462 180 A HA 0.677 4.997 4.320 -0.000 0.000 0.243 180 A C 0.713 178.254 177.584 -0.072 0.000 1.076 180 A CA 0.944 52.893 52.037 -0.147 0.000 0.773 180 A CB -0.020 18.877 19.000 -0.172 0.000 1.010 180 A HN 1.547 nan 8.150 nan 0.000 0.493 181 F N -0.185 119.703 119.950 -0.103 0.000 2.856 181 F HA 0.608 5.135 4.527 -0.000 0.000 0.338 181 F C 0.540 176.281 175.800 -0.097 0.000 1.100 181 F CA -0.087 57.844 58.000 -0.116 0.000 1.150 181 F CB -0.073 38.819 39.000 -0.179 0.000 1.101 181 F HN 0.829 nan 8.300 nan 0.000 0.548 182 G N 0.699 109.241 108.800 -0.430 0.000 2.430 182 G HA2 0.572 4.532 3.960 -0.000 0.000 0.300 182 G HA3 0.572 4.532 3.960 -0.000 0.000 0.300 182 G C -2.361 172.590 174.900 0.084 0.000 1.330 182 G CA -0.928 44.118 45.100 -0.089 0.000 0.813 182 G HN 0.139 nan 8.290 nan 0.000 0.487 183 L N 0.944 122.347 121.223 0.301 0.000 2.350 183 L HA 0.638 4.978 4.340 -0.000 0.000 0.260 183 L C -2.160 174.845 176.870 0.225 0.000 1.015 183 L CA -1.997 53.015 54.840 0.287 0.000 0.821 183 L CB 3.090 45.318 42.059 0.282 0.000 1.370 183 L HN 0.415 nan 8.230 nan 0.000 0.416 184 P HA 0.417 nan 4.420 nan 0.000 0.281 184 P C -1.392 175.993 177.300 0.142 0.000 1.264 184 P CA -0.407 62.811 63.100 0.197 0.000 0.824 184 P CB 1.672 33.497 31.700 0.209 0.000 1.092 185 I N -2.714 117.993 120.570 0.228 0.000 2.608 185 I HA 0.608 4.778 4.170 -0.000 0.000 0.295 185 I C -0.903 175.354 176.117 0.234 0.000 1.049 185 I CA -0.646 60.760 61.300 0.177 0.000 1.063 185 I CB 2.433 40.486 38.000 0.088 0.000 1.248 185 I HN 0.037 nan 8.210 nan 0.000 0.424 186 T N 4.767 119.404 114.554 0.138 0.000 2.807 186 T HA 0.556 4.906 4.350 -0.000 0.000 0.279 186 T C -0.493 174.225 174.700 0.031 0.000 0.993 186 T CA -0.496 61.680 62.100 0.127 0.000 0.970 186 T CB 1.918 70.838 68.868 0.086 0.000 0.950 186 T HN 0.431 nan 8.240 nan 0.000 0.441 187 V N 2.859 122.770 119.914 -0.006 0.000 2.334 187 V HA 0.709 4.829 4.120 -0.000 0.000 0.281 187 V C 0.152 176.085 176.094 -0.269 0.000 1.016 187 V CA -0.905 61.245 62.300 -0.249 0.000 0.832 187 V CB 1.115 32.626 31.823 -0.521 0.000 0.999 187 V HN 1.074 nan 8.190 nan 0.000 0.439 188 A N 4.461 127.133 122.820 -0.247 0.000 2.292 188 A HA 0.682 5.001 4.320 -0.000 0.000 0.319 188 A C -0.292 177.114 177.584 -0.297 0.000 1.206 188 A CA -0.512 51.427 52.037 -0.164 0.000 0.835 188 A CB 0.319 19.307 19.000 -0.020 0.000 1.164 188 A HN 0.864 nan 8.150 nan 0.000 0.505 189 H N 2.581 121.665 119.070 0.023 0.000 2.690 189 H HA 0.390 4.946 4.556 -0.000 0.000 0.280 189 H C -1.067 174.270 175.328 0.015 0.000 1.138 189 H CA -0.155 55.900 56.048 0.012 0.000 1.241 189 H CB 0.921 30.703 29.762 0.033 0.000 1.394 189 H HN 0.319 nan 8.280 nan 0.000 0.489 190 V N 3.784 123.742 119.914 0.074 0.000 2.376 190 V HA 0.047 4.167 4.120 -0.000 0.000 0.287 190 V C -0.113 176.006 176.094 0.041 0.000 1.015 190 V CA -1.059 61.277 62.300 0.059 0.000 0.834 190 V CB 1.321 33.185 31.823 0.069 0.000 1.001 190 V HN 0.774 nan 8.190 nan 0.000 0.428 191 D N 4.288 124.711 120.400 0.038 0.000 2.803 191 D HA -0.188 4.452 4.640 -0.000 0.000 0.233 191 D C 1.371 177.684 176.300 0.023 0.000 1.182 191 D CA 1.475 55.491 54.000 0.026 0.000 0.726 191 D CB -0.925 39.886 40.800 0.018 0.000 0.987 191 D HN 1.431 nan 8.370 nan 0.000 0.412 192 G N 0.203 109.023 108.800 0.032 0.000 2.186 192 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.266 192 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.266 192 G C 0.227 175.133 174.900 0.011 0.000 0.982 192 G CA 1.023 46.140 45.100 0.029 0.000 0.670 192 G HN 0.625 nan 8.290 nan 0.000 0.533 193 Q N -0.150 119.639 119.800 -0.019 0.000 2.342 193 Q HA 0.620 4.960 4.340 -0.000 0.000 0.267 193 Q C -0.792 175.076 176.000 -0.220 0.000 1.038 193 Q CA -0.420 55.306 55.803 -0.129 0.000 0.832 193 Q CB 1.465 30.109 28.738 -0.157 0.000 1.323 193 Q HN 0.178 nan 8.270 nan 0.000 0.448 194 T N 3.351 117.726 114.554 -0.299 0.000 2.792 194 T HA 0.420 4.770 4.350 -0.000 0.000 0.280 194 T C -1.188 173.244 174.700 -0.447 0.000 0.990 194 T CA -0.657 61.264 62.100 -0.297 0.000 0.960 194 T CB 0.453 69.289 68.868 -0.054 0.000 0.939 194 T HN 0.396 nan 8.240 nan 0.000 0.439 195 H N 2.894 121.883 119.070 -0.135 0.000 2.547 195 H HA 0.375 4.931 4.556 -0.000 0.000 0.342 195 H C -0.607 174.632 175.328 -0.147 0.000 1.048 195 H CA -0.816 55.172 56.048 -0.101 0.000 1.204 195 H CB 1.783 31.501 29.762 -0.074 0.000 1.493 195 H HN 0.352 nan 8.280 nan 0.000 0.511 196 M N 4.544 124.155 119.600 0.019 0.000 2.149 196 M HA 0.265 4.745 4.480 -0.000 0.000 0.342 196 M C -1.770 174.551 176.300 0.036 0.000 1.068 196 M CA -0.777 54.502 55.300 -0.036 0.000 0.991 196 M CB 0.346 32.920 32.600 -0.044 0.000 1.596 196 M HN 0.385 nan 8.290 nan 0.000 0.439 197 L N 6.533 127.776 121.223 0.033 0.000 2.346 197 L HA 0.567 4.907 4.340 -0.000 0.000 0.276 197 L C -0.836 176.094 176.870 0.099 0.000 1.006 197 L CA -0.238 54.636 54.840 0.056 0.000 0.817 197 L CB 1.555 43.617 42.059 0.006 0.000 1.272 197 L HN 0.621 nan 8.230 nan 0.000 0.421 198 F N 2.397 122.327 119.950 -0.034 0.000 2.443 198 F HA 0.818 5.344 4.527 -0.000 0.000 0.335 198 F C 0.581 176.353 175.800 -0.046 0.000 1.104 198 F CA 0.145 58.102 58.000 -0.072 0.000 1.013 198 F CB 1.452 40.382 39.000 -0.117 0.000 1.136 198 F HN 0.689 nan 8.300 nan 0.000 0.470 199 G N 3.160 111.386 108.800 -0.956 0.000 2.629 199 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.686 199 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.686 199 G C 0.106 174.801 174.900 -0.342 0.000 1.232 199 G CA -0.345 44.257 45.100 -0.830 0.000 0.803 199 G HN 1.421 nan 8.290 nan 0.000 0.638 200 S N -1.235 114.317 115.700 -0.247 0.000 2.558 200 S HA 0.146 4.616 4.470 -0.000 0.000 0.217 200 S C 1.054 175.596 174.600 -0.097 0.000 0.975 200 S CA 1.294 59.433 58.200 -0.101 0.000 0.912 200 S CB 0.172 63.357 63.200 -0.025 0.000 0.776 200 S HN 1.064 nan 8.310 nan 0.000 0.526 201 D N 0.324 120.636 120.400 -0.148 0.000 2.491 201 D HA 0.207 4.847 4.640 -0.000 0.000 0.228 201 D C 0.883 177.086 176.300 -0.162 0.000 1.183 201 D CA -0.385 53.540 54.000 -0.126 0.000 0.827 201 D CB -0.053 40.686 40.800 -0.101 0.000 0.989 201 D HN 0.126 nan 8.370 nan 0.000 0.494 202 R N 0.130 120.527 120.500 -0.171 0.000 2.596 202 R HA 0.255 4.595 4.340 -0.000 0.000 0.369 202 R C 1.052 177.222 176.300 -0.216 0.000 1.042 202 R CA -0.199 55.795 56.100 -0.178 0.000 1.120 202 R CB 0.300 30.531 30.300 -0.115 0.000 1.353 202 R HN 0.157 nan 8.270 nan 0.000 0.564 203 M N -0.037 119.399 119.600 -0.273 0.000 2.254 203 M HA -0.036 4.444 4.480 -0.000 0.000 0.265 203 M C 1.848 177.811 176.300 -0.561 0.000 1.066 203 M CA 1.313 56.449 55.300 -0.273 0.000 1.123 203 M CB -0.461 32.056 32.600 -0.137 0.000 1.388 203 M HN 0.170 nan 8.290 nan 0.000 0.425 204 E N 0.419 120.021 120.200 -0.996 0.000 2.106 204 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 204 E C 1.979 178.307 176.600 -0.453 0.000 0.984 204 E CA 0.709 56.456 56.400 -1.089 0.000 0.806 204 E CB 0.066 29.054 29.700 -1.188 0.000 0.750 204 E HN 0.283 nan 8.360 nan 0.000 0.458 205 L N 0.798 121.811 121.223 -0.349 0.000 2.093 205 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 205 L C 2.148 178.919 176.870 -0.165 0.000 1.085 205 L CA 1.152 55.859 54.840 -0.222 0.000 0.755 205 L CB -0.497 41.441 42.059 -0.201 0.000 0.904 205 L HN 0.251 nan 8.230 nan 0.000 0.435 206 L N 0.070 121.183 121.223 -0.183 0.000 2.046 206 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 206 L C 2.507 179.195 176.870 -0.305 0.000 1.077 206 L CA 2.079 56.820 54.840 -0.166 0.000 0.747 206 L CB -1.153 40.865 42.059 -0.068 0.000 0.896 206 L HN 0.273 nan 8.230 nan 0.000 0.432 207 A N -1.277 121.313 122.820 -0.383 0.000 1.908 207 A HA -0.305 4.015 4.320 -0.000 0.000 0.218 207 A C 2.427 179.802 177.584 -0.347 0.000 1.181 207 A CA 1.811 53.483 52.037 -0.608 0.000 0.627 207 A CB -1.182 17.679 19.000 -0.232 0.000 0.818 207 A HN 0.750 nan 8.150 nan 0.000 0.445 208 H N 0.113 119.023 119.070 -0.267 0.000 2.353 208 H HA -0.064 4.492 4.556 -0.000 0.000 0.300 208 H C 1.877 177.087 175.328 -0.198 0.000 1.090 208 H CA 1.926 57.857 56.048 -0.195 0.000 1.327 208 H CB -0.204 29.459 29.762 -0.164 0.000 1.383 208 H HN 0.430 nan 8.280 nan 0.000 0.508 209 L N 0.415 121.555 121.223 -0.138 0.000 2.141 209 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 209 L C 2.625 179.377 176.870 -0.197 0.000 1.094 209 L CA 0.623 55.362 54.840 -0.168 0.000 0.763 209 L CB -0.191 41.781 42.059 -0.146 0.000 0.908 209 L HN 0.237 nan 8.230 nan 0.000 0.437 210 L N -0.606 120.460 121.223 -0.261 0.000 2.509 210 L HA 0.133 4.473 4.340 -0.000 0.000 0.222 210 L C 1.417 178.124 176.870 -0.270 0.000 1.123 210 L CA 0.520 55.201 54.840 -0.264 0.000 0.856 210 L CB -0.394 41.431 42.059 -0.389 0.000 0.985 210 L HN 0.463 nan 8.230 nan 0.000 0.456 211 G N 0.355 108.974 108.800 -0.302 0.000 2.160 211 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.244 211 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.244 211 G C 0.087 174.843 174.900 -0.239 0.000 1.022 211 G CA -0.046 44.905 45.100 -0.249 0.000 0.741 211 G HN 0.329 nan 8.290 nan 0.000 0.508 212 E N -0.468 119.508 120.200 -0.375 0.000 2.239 212 E HA 0.461 4.811 4.350 -0.000 0.000 0.261 212 E C 0.083 176.567 176.600 -0.193 0.000 1.016 212 E CA -0.866 55.285 56.400 -0.415 0.000 0.882 212 E CB 1.331 30.346 29.700 -1.143 0.000 1.190 212 E HN 0.276 nan 8.360 nan 0.000 0.415 213 K N 1.427 121.865 120.400 0.064 0.000 2.227 213 K HA 0.116 4.436 4.320 -0.000 0.000 0.280 213 K C -0.751 176.132 176.600 0.473 0.000 1.041 213 K CA -0.512 55.912 56.287 0.229 0.000 0.905 213 K CB 0.908 33.533 32.500 0.209 0.000 1.068 213 K HN 0.469 nan 8.250 nan 0.000 0.470 214 W N 7.535 128.955 121.300 0.200 0.000 2.322 214 W HA 0.193 4.853 4.660 -0.000 0.000 0.307 214 W C -0.739 175.923 176.519 0.238 0.000 1.220 214 W CA -0.548 56.943 57.345 0.244 0.000 1.210 214 W CB 0.766 30.306 29.460 0.134 0.000 1.223 214 W HN 0.626 nan 8.180 nan 0.000 0.511 215 M N 6.712 126.097 119.600 -0.358 0.000 2.692 215 M HA 0.247 4.727 4.480 -0.000 0.000 0.372 215 M C 0.517 176.435 176.300 -0.638 0.000 1.192 215 M CA 0.164 55.257 55.300 -0.345 0.000 0.928 215 M CB 0.382 32.907 32.600 -0.125 0.000 1.366 215 M HN 0.647 nan 8.290 nan 0.000 0.517 216 G N 1.812 109.778 108.800 -1.390 0.000 2.756 216 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.678 216 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.678 216 G C -2.580 171.801 174.900 -0.865 0.000 1.349 216 G CA -0.873 43.713 45.100 -0.856 0.000 0.847 216 G HN 0.182 nan 8.290 nan 0.000 0.548 217 P HA 0.090 nan 4.420 nan 0.000 0.233 217 P C 0.795 177.921 177.300 -0.289 0.000 1.167 217 P CA 1.016 64.001 63.100 -0.191 0.000 0.770 217 P CB 0.160 31.730 31.700 -0.217 0.000 0.837 218 I N 2.495 122.858 120.570 -0.345 0.000 2.750 218 I HA 0.256 4.426 4.170 -0.000 0.000 0.279 218 I C -2.200 173.690 176.117 -0.379 0.000 1.206 218 I CA -2.350 58.748 61.300 -0.335 0.000 1.101 218 I CB 1.283 39.137 38.000 -0.244 0.000 1.431 218 I HN -0.172 nan 8.210 nan 0.000 0.551 219 P HA 0.163 nan 4.420 nan 0.000 0.269 219 P C -2.368 174.718 177.300 -0.357 0.000 1.209 219 P CA -0.722 62.064 63.100 -0.524 0.000 0.776 219 P CB -0.173 30.972 31.700 -0.924 0.000 0.876 220 P HA 0.124 nan 4.420 nan 0.000 0.271 220 P C -1.076 176.120 177.300 -0.174 0.000 1.218 220 P CA 0.460 63.453 63.100 -0.177 0.000 0.780 220 P CB 0.616 32.240 31.700 -0.126 0.000 0.901 221 A N 0.000 122.737 122.820 -0.138 0.000 2.254 221 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 221 A CA 0.000 51.965 52.037 -0.120 0.000 0.836 221 A CB 0.000 18.943 19.000 -0.096 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486