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 2z4x_1_B DATA FIRST_RESID 9 DATA SEQUENCE KIDELINNDP VWSSQNESLI SKPYNHILLK PGXXXXXNLI VQINRVMNLP DATA SEQUENCE KDQLAIVSQI VELLHNSSLL IDDIEDNAPL RRGQTTSHLI FGVPSTINTA DATA SEQUENCE NYMYFRAMQL VSQLTTKEPL YHNLITIFNE ELINLHRGQG LDIYWRDFLP DATA SEQUENCE EIIPTQEMYL NMVMNKTGGL FRLTLRLMEA LSPSSXXXHS LVPFINLLGI DATA SEQUENCE IYQIRDDYLN LKDFQXXXXX XFAEDITEGK LSFPIVHALN FTKTKGQTEQ DATA SEQUENCE HNEILRILLL RTSDKDIKLK LIQILEFDTN SLAYTKNFIN QLVNMIKND VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.601 176.600 0.002 0.000 0.988 9 K CA 0.000 56.288 56.287 0.002 0.000 0.838 9 K CB 0.000 32.501 32.500 0.001 0.000 1.064 10 I N 2.589 123.160 120.570 0.002 0.000 2.394 10 I HA -0.201 3.969 4.170 -0.001 0.000 0.251 10 I C 2.037 178.156 176.117 0.002 0.000 1.136 10 I CA 2.047 63.348 61.300 0.002 0.000 1.425 10 I CB -0.754 37.247 38.000 0.002 0.000 1.079 10 I HN 0.339 nan 8.210 nan 0.000 0.425 11 D N 0.639 121.040 120.400 0.002 0.000 2.149 11 D HA -0.234 4.406 4.640 -0.001 0.000 0.201 11 D C 2.168 178.469 176.300 0.002 0.000 0.972 11 D CA 1.145 55.146 54.000 0.002 0.000 0.835 11 D CB 0.112 40.913 40.800 0.001 0.000 0.966 11 D HN 0.352 nan 8.370 nan 0.000 0.476 12 E N -0.588 119.614 120.200 0.003 0.000 2.031 12 E HA -0.195 4.154 4.350 -0.001 0.000 0.193 12 E C 2.119 178.722 176.600 0.005 0.000 0.994 12 E CA 0.707 57.109 56.400 0.004 0.000 0.800 12 E CB -0.202 29.500 29.700 0.004 0.000 0.752 12 E HN 0.291 nan 8.360 nan 0.000 0.447 13 L N 1.796 123.022 121.223 0.006 0.000 1.971 13 L HA -0.212 4.128 4.340 -0.001 0.000 0.215 13 L C 2.411 179.285 176.870 0.008 0.000 1.072 13 L CA 2.131 56.976 54.840 0.008 0.000 0.758 13 L CB -0.671 41.393 42.059 0.008 0.000 0.889 13 L HN 0.468 nan 8.230 nan 0.000 0.433 14 I N -3.644 116.929 120.570 0.005 0.000 3.176 14 I HA -0.065 4.104 4.170 -0.001 0.000 0.275 14 I C 1.177 177.296 176.117 0.002 0.000 1.298 14 I CA 1.004 62.305 61.300 0.003 0.000 1.445 14 I CB -0.606 37.394 38.000 0.001 0.000 1.075 14 I HN 0.278 nan 8.210 nan 0.000 0.482 15 N N 1.625 120.327 118.700 0.003 0.000 2.235 15 N HA 0.164 4.904 4.740 -0.001 0.000 0.209 15 N C -0.600 174.912 175.510 0.004 0.000 1.122 15 N CA 0.078 53.130 53.050 0.003 0.000 0.845 15 N CB 0.252 38.740 38.487 0.002 0.000 1.004 15 N HN 0.465 nan 8.380 nan 0.000 0.499 16 N N -0.101 118.603 118.700 0.007 0.000 2.509 16 N HA 0.237 4.976 4.740 -0.001 0.000 0.280 16 N C -0.974 174.543 175.510 0.012 0.000 1.306 16 N CA -0.543 52.513 53.050 0.010 0.000 0.782 16 N CB 1.160 39.654 38.487 0.013 0.000 1.493 16 N HN -0.145 nan 8.380 nan 0.000 0.498 17 D N 0.756 121.165 120.400 0.015 0.000 2.368 17 D HA 0.166 4.806 4.640 -0.001 0.000 0.240 17 D C -1.885 174.432 176.300 0.029 0.000 1.169 17 D CA -0.437 53.574 54.000 0.017 0.000 0.906 17 D CB 0.003 40.816 40.800 0.021 0.000 1.187 17 D HN 0.315 nan 8.370 nan 0.000 0.435 18 P HA 0.002 nan 4.420 nan 0.000 0.267 18 P C -0.338 177.019 177.300 0.094 0.000 1.200 18 P CA -0.229 62.901 63.100 0.049 0.000 0.772 18 P CB 0.496 32.213 31.700 0.028 0.000 0.855 19 V N 4.081 124.060 119.914 0.108 0.000 2.583 19 V HA 0.210 4.329 4.120 -0.001 0.000 0.287 19 V C 0.049 176.300 176.094 0.261 0.000 1.051 19 V CA 0.056 62.433 62.300 0.129 0.000 1.010 19 V CB 0.533 32.397 31.823 0.068 0.000 0.988 19 V HN 0.658 nan 8.190 nan 0.000 0.478 20 W N 5.151 126.442 121.300 -0.014 0.000 3.216 20 W HA 0.456 5.116 4.660 -0.001 0.000 0.335 20 W C -0.218 176.296 176.519 -0.009 0.000 1.077 20 W CA -0.628 56.706 57.345 -0.018 0.000 1.252 20 W CB 2.202 31.652 29.460 -0.016 0.000 1.312 20 W HN 0.699 nan 8.180 nan 0.000 0.446 21 S N 1.669 117.028 115.700 -0.569 0.000 2.730 21 S HA 0.374 4.843 4.470 -0.001 0.000 0.284 21 S C 1.019 175.348 174.600 -0.451 0.000 1.153 21 S CA 0.057 58.029 58.200 -0.381 0.000 0.995 21 S CB 1.681 64.702 63.200 -0.300 0.000 1.058 21 S HN 0.439 nan 8.310 nan 0.000 0.552 22 S N 0.116 115.686 115.700 -0.216 0.000 2.453 22 S HA -0.076 4.393 4.470 -0.001 0.000 0.231 22 S C 1.640 176.137 174.600 -0.173 0.000 1.005 22 S CA 0.211 58.330 58.200 -0.136 0.000 0.949 22 S CB -0.480 62.690 63.200 -0.051 0.000 0.774 22 S HN 0.661 nan 8.310 nan 0.000 0.510 23 Q N 1.857 121.526 119.800 -0.218 0.000 2.079 23 Q HA 0.013 4.353 4.340 -0.001 0.000 0.200 23 Q C 1.721 177.550 176.000 -0.284 0.000 0.974 23 Q CA 1.047 56.734 55.803 -0.193 0.000 0.840 23 Q CB -0.560 28.076 28.738 -0.170 0.000 0.898 23 Q HN 0.542 nan 8.270 nan 0.000 0.430 24 N N 1.109 119.483 118.700 -0.543 0.000 2.104 24 N HA -0.187 4.553 4.740 -0.001 0.000 0.190 24 N C 1.743 176.952 175.510 -0.501 0.000 1.024 24 N CA 1.251 53.799 53.050 -0.836 0.000 0.853 24 N CB -0.253 37.035 38.487 -1.998 0.000 1.008 24 N HN 0.272 nan 8.380 nan 0.000 0.424 25 E N 0.916 120.898 120.200 -0.363 0.000 2.118 25 E HA -0.055 4.294 4.350 -0.001 0.000 0.195 25 E C 1.701 178.373 176.600 0.120 0.000 0.992 25 E CA 1.335 57.850 56.400 0.192 0.000 0.804 25 E CB -0.127 29.730 29.700 0.262 0.000 0.741 25 E HN 0.209 nan 8.360 nan 0.000 0.458 26 S N 0.150 115.857 115.700 0.011 0.000 2.383 26 S HA -0.050 4.419 4.470 -0.001 0.000 0.227 26 S C 1.897 176.505 174.600 0.014 0.000 1.026 26 S CA 0.784 58.998 58.200 0.024 0.000 0.981 26 S CB -0.264 62.935 63.200 -0.002 0.000 0.818 26 S HN 0.247 nan 8.310 nan 0.000 0.472 27 L N 0.751 121.962 121.223 -0.019 0.000 1.970 27 L HA -0.148 4.192 4.340 -0.001 0.000 0.212 27 L C 2.103 178.974 176.870 0.002 0.000 1.071 27 L CA 1.349 56.182 54.840 -0.011 0.000 0.751 27 L CB -0.582 41.459 42.059 -0.031 0.000 0.889 27 L HN 0.298 nan 8.230 nan 0.000 0.432 28 I N -0.488 120.112 120.570 0.050 0.000 2.756 28 I HA -0.187 3.983 4.170 -0.001 0.000 0.262 28 I C 2.393 178.537 176.117 0.046 0.000 1.225 28 I CA 1.098 62.425 61.300 0.045 0.000 1.472 28 I CB -0.535 37.506 38.000 0.068 0.000 1.094 28 I HN 0.076 nan 8.210 nan 0.000 0.454 29 S N -0.367 115.375 115.700 0.071 0.000 2.528 29 S HA 0.002 4.472 4.470 -0.001 0.000 0.219 29 S C 1.803 176.408 174.600 0.007 0.000 0.985 29 S CA 0.103 58.360 58.200 0.095 0.000 0.914 29 S CB -0.023 63.259 63.200 0.136 0.000 0.776 29 S HN 0.416 nan 8.310 nan 0.000 0.526 30 K N 1.697 122.006 120.400 -0.152 0.000 2.044 30 K HA -0.138 4.182 4.320 -0.001 0.000 0.210 30 K C -0.957 175.246 176.600 -0.661 0.000 1.049 30 K CA 1.639 57.691 56.287 -0.391 0.000 0.927 30 K CB -1.277 30.865 32.500 -0.597 0.000 0.713 30 K HN 0.273 nan 8.250 nan 0.000 0.443 31 P HA -0.177 nan 4.420 nan 0.000 0.218 31 P C 0.997 178.287 177.300 -0.016 0.000 1.148 31 P CA 1.089 63.921 63.100 -0.447 0.000 0.822 31 P CB 0.008 31.585 31.700 -0.204 0.000 0.784 32 Y N 0.490 120.741 120.300 -0.083 0.000 2.206 32 Y HA -0.101 4.448 4.550 -0.001 0.000 0.292 32 Y C 2.002 177.916 175.900 0.023 0.000 1.123 32 Y CA 1.431 59.530 58.100 -0.003 0.000 1.142 32 Y CB -0.814 37.649 38.460 0.005 0.000 1.006 32 Y HN -0.168 nan 8.280 nan 0.000 0.518 33 N N -0.353 118.417 118.700 0.118 0.000 2.149 33 N HA -0.249 4.491 4.740 -0.001 0.000 0.188 33 N C 1.731 177.241 175.510 0.000 0.000 1.019 33 N CA 1.758 54.841 53.050 0.055 0.000 0.857 33 N CB -0.763 37.786 38.487 0.103 0.000 0.997 33 N HN 0.563 nan 8.380 nan 0.000 0.426 34 H N 0.675 119.741 119.070 -0.005 0.000 2.319 34 H HA 0.050 4.606 4.556 -0.001 0.000 0.299 34 H C 2.052 177.367 175.328 -0.021 0.000 1.092 34 H CA 1.464 57.551 56.048 0.066 0.000 1.302 34 H CB -0.313 29.607 29.762 0.265 0.000 1.373 34 H HN 0.206 nan 8.280 nan 0.000 0.497 35 I N -0.215 120.275 120.570 -0.132 0.000 2.676 35 I HA -0.148 4.022 4.170 -0.001 0.000 0.259 35 I C 1.557 177.510 176.117 -0.273 0.000 1.194 35 I CA 0.521 61.694 61.300 -0.212 0.000 1.473 35 I CB 0.012 37.915 38.000 -0.162 0.000 1.096 35 I HN 0.344 nan 8.210 nan 0.000 0.443 36 L N 0.090 121.124 121.223 -0.314 0.000 2.141 36 L HA -0.186 4.153 4.340 -0.001 0.000 0.209 36 L C 2.391 179.175 176.870 -0.143 0.000 1.094 36 L CA 1.041 55.741 54.840 -0.233 0.000 0.763 36 L CB -0.380 41.560 42.059 -0.198 0.000 0.908 36 L HN 0.322 nan 8.230 nan 0.000 0.437 37 L N -0.436 120.692 121.223 -0.158 0.000 2.081 37 L HA -0.186 4.153 4.340 -0.001 0.000 0.212 37 L C 0.927 177.733 176.870 -0.107 0.000 1.080 37 L CA 1.180 55.947 54.840 -0.123 0.000 0.754 37 L CB -0.351 41.614 42.059 -0.157 0.000 0.893 37 L HN 0.092 nan 8.230 nan 0.000 0.433 38 K N 0.160 120.481 120.400 -0.131 0.000 2.257 38 K HA 0.256 4.575 4.320 -0.001 0.000 0.270 38 K C -1.753 174.815 176.600 -0.053 0.000 1.098 38 K CA -1.831 54.405 56.287 -0.086 0.000 0.943 38 K CB 0.946 33.388 32.500 -0.096 0.000 1.316 38 K HN -0.129 nan 8.250 nan 0.000 0.447 39 P HA -0.201 nan 4.420 nan 0.000 0.224 39 P C 0.315 177.624 177.300 0.014 0.000 0.980 39 P CA 0.917 64.014 63.100 -0.005 0.000 1.028 39 P CB 0.266 31.969 31.700 0.004 0.000 0.617 47 L N 1.954 123.198 121.223 0.035 0.000 2.131 47 L HA 0.233 4.573 4.340 -0.001 0.000 0.210 47 L C 2.237 179.137 176.870 0.049 0.000 1.092 47 L CA 1.343 56.215 54.840 0.054 0.000 0.759 47 L CB -0.734 41.371 42.059 0.077 0.000 0.903 47 L HN 0.517 nan 8.230 nan 0.000 0.435 48 I N -1.779 118.812 120.570 0.035 0.000 2.142 48 I HA -0.290 3.880 4.170 -0.001 0.000 0.240 48 I C 2.387 178.519 176.117 0.025 0.000 1.078 48 I CA 1.340 62.657 61.300 0.029 0.000 1.343 48 I CB -0.472 37.537 38.000 0.017 0.000 1.046 48 I HN 0.060 nan 8.210 nan 0.000 0.405 49 V N 0.431 120.358 119.914 0.021 0.000 2.332 49 V HA -0.283 3.837 4.120 -0.001 0.000 0.248 49 V C 2.569 178.673 176.094 0.016 0.000 1.055 49 V CA 1.679 63.989 62.300 0.017 0.000 1.038 49 V CB -0.577 31.256 31.823 0.016 0.000 0.651 49 V HN 0.448 nan 8.190 nan 0.000 0.450 50 Q N -0.532 119.279 119.800 0.019 0.000 2.020 50 Q HA -0.125 4.214 4.340 -0.001 0.000 0.202 50 Q C 2.238 178.244 176.000 0.010 0.000 0.982 50 Q CA 1.845 57.657 55.803 0.014 0.000 0.838 50 Q CB -0.479 28.270 28.738 0.019 0.000 0.899 50 Q HN 0.568 nan 8.270 nan 0.000 0.423 51 I N 1.291 121.873 120.570 0.020 0.000 2.335 51 I HA -0.271 3.898 4.170 -0.001 0.000 0.251 51 I C 2.111 178.235 176.117 0.013 0.000 1.129 51 I CA 0.813 62.124 61.300 0.019 0.000 1.402 51 I CB -0.357 37.668 38.000 0.042 0.000 1.069 51 I HN 0.326 nan 8.210 nan 0.000 0.424 52 N N 1.004 119.713 118.700 0.014 0.000 2.520 52 N HA -0.139 4.600 4.740 -0.001 0.000 0.185 52 N C 1.804 177.316 175.510 0.004 0.000 1.068 52 N CA 0.351 53.408 53.050 0.011 0.000 0.911 52 N CB 0.121 38.615 38.487 0.012 0.000 0.961 52 N HN 0.351 nan 8.380 nan 0.000 0.446 53 R N -0.236 120.264 120.500 0.000 0.000 2.193 53 R HA -0.043 4.297 4.340 -0.001 0.000 0.229 53 R C 1.718 178.012 176.300 -0.010 0.000 1.110 53 R CA 0.782 56.878 56.100 -0.006 0.000 0.988 53 R CB 0.225 30.519 30.300 -0.010 0.000 0.871 53 R HN 0.119 nan 8.270 nan 0.000 0.458 54 V N -0.392 119.516 119.914 -0.010 0.000 3.085 54 V HA -0.031 4.088 4.120 -0.001 0.000 0.245 54 V C 1.747 177.838 176.094 -0.005 0.000 1.114 54 V CA 0.749 63.041 62.300 -0.014 0.000 1.108 54 V CB 0.255 32.065 31.823 -0.021 0.000 0.798 54 V HN 0.193 nan 8.190 nan 0.000 0.471 55 M N -0.420 119.182 119.600 0.003 0.000 2.435 55 M HA 0.207 4.687 4.480 -0.001 0.000 0.265 55 M C 0.670 176.974 176.300 0.007 0.000 1.104 55 M CA 0.400 55.705 55.300 0.009 0.000 1.140 55 M CB -0.889 31.721 32.600 0.017 0.000 1.372 55 M HN 0.399 nan 8.290 nan 0.000 0.456 56 N N 1.943 120.646 118.700 0.005 0.000 2.725 56 N HA -0.158 4.582 4.740 -0.001 0.000 0.251 56 N C -0.649 174.866 175.510 0.008 0.000 1.031 56 N CA 0.443 53.496 53.050 0.005 0.000 0.720 56 N CB -1.926 36.563 38.487 0.002 0.000 0.930 56 N HN 0.411 nan 8.380 nan 0.000 0.543 57 L N 0.032 121.261 121.223 0.011 0.000 2.452 57 L HA 0.305 4.644 4.340 -0.001 0.000 0.267 57 L C -1.482 175.395 176.870 0.011 0.000 1.188 57 L CA -1.392 53.455 54.840 0.012 0.000 0.821 57 L CB -0.208 41.860 42.059 0.015 0.000 1.102 57 L HN -0.179 nan 8.230 nan 0.000 0.470 58 P HA 0.055 nan 4.420 nan 0.000 0.267 58 P C 0.112 177.418 177.300 0.010 0.000 1.200 58 P CA -0.163 62.942 63.100 0.009 0.000 0.772 58 P CB 0.526 32.231 31.700 0.009 0.000 0.855 59 K N 1.654 122.060 120.400 0.009 0.000 2.103 59 K HA -0.181 4.139 4.320 -0.001 0.000 0.207 59 K C 1.330 177.936 176.600 0.010 0.000 1.048 59 K CA 1.877 58.170 56.287 0.010 0.000 0.930 59 K CB -0.406 32.100 32.500 0.009 0.000 0.716 59 K HN 0.623 nan 8.250 nan 0.000 0.444 60 D N 0.957 121.362 120.400 0.010 0.000 2.144 60 D HA -0.199 4.440 4.640 -0.001 0.000 0.200 60 D C 1.716 178.023 176.300 0.011 0.000 0.978 60 D CA 1.284 55.290 54.000 0.009 0.000 0.833 60 D CB -0.471 40.333 40.800 0.007 0.000 0.961 60 D HN 0.271 nan 8.370 nan 0.000 0.470 61 Q N -0.506 119.301 119.800 0.012 0.000 2.172 61 Q HA 0.005 4.344 4.340 -0.001 0.000 0.200 61 Q C 2.322 178.331 176.000 0.015 0.000 0.964 61 Q CA 0.414 56.226 55.803 0.014 0.000 0.855 61 Q CB -0.085 28.663 28.738 0.016 0.000 0.918 61 Q HN 0.226 nan 8.270 nan 0.000 0.444 62 L N 0.740 121.972 121.223 0.015 0.000 2.083 62 L HA -0.135 4.205 4.340 -0.001 0.000 0.209 62 L C 2.176 179.055 176.870 0.016 0.000 1.083 62 L CA 1.784 56.633 54.840 0.015 0.000 0.752 62 L CB -0.542 41.526 42.059 0.014 0.000 0.899 62 L HN 0.113 nan 8.230 nan 0.000 0.433 63 A N -0.245 122.584 122.820 0.015 0.000 1.877 63 A HA -0.187 4.132 4.320 -0.001 0.000 0.216 63 A C 2.252 179.846 177.584 0.017 0.000 1.186 63 A CA 2.085 54.132 52.037 0.016 0.000 0.620 63 A CB -0.856 18.153 19.000 0.015 0.000 0.822 63 A HN 0.486 nan 8.150 nan 0.000 0.443 64 I N -0.460 120.119 120.570 0.014 0.000 2.226 64 I HA -0.215 3.955 4.170 -0.001 0.000 0.245 64 I C 2.342 178.468 176.117 0.015 0.000 1.100 64 I CA 1.112 62.419 61.300 0.012 0.000 1.374 64 I CB -0.365 37.640 38.000 0.008 0.000 1.057 64 I HN 0.149 nan 8.210 nan 0.000 0.413 65 V N 0.531 120.456 119.914 0.018 0.000 2.343 65 V HA -0.275 3.845 4.120 -0.001 0.000 0.247 65 V C 2.523 178.629 176.094 0.020 0.000 1.051 65 V CA 2.275 64.588 62.300 0.021 0.000 1.036 65 V CB -0.571 31.265 31.823 0.020 0.000 0.654 65 V HN 0.417 nan 8.190 nan 0.000 0.451 66 S N -0.510 115.201 115.700 0.018 0.000 2.368 66 S HA -0.285 4.185 4.470 -0.001 0.000 0.225 66 S C 1.944 176.561 174.600 0.030 0.000 1.030 66 S CA 1.560 59.771 58.200 0.018 0.000 0.999 66 S CB -0.362 62.850 63.200 0.020 0.000 0.844 66 S HN 0.669 nan 8.310 nan 0.000 0.459 67 Q N 0.576 120.395 119.800 0.032 0.000 2.124 67 Q HA -0.006 4.333 4.340 -0.001 0.000 0.202 67 Q C 2.140 178.168 176.000 0.046 0.000 0.977 67 Q CA 1.177 57.005 55.803 0.042 0.000 0.850 67 Q CB -0.402 28.353 28.738 0.028 0.000 0.901 67 Q HN 0.523 nan 8.270 nan 0.000 0.429 68 I N -0.219 120.375 120.570 0.039 0.000 2.179 68 I HA -0.273 3.897 4.170 -0.001 0.000 0.242 68 I C 2.123 178.284 176.117 0.073 0.000 1.088 68 I CA 0.955 62.291 61.300 0.059 0.000 1.357 68 I CB -0.238 37.804 38.000 0.070 0.000 1.051 68 I HN 0.048 nan 8.210 nan 0.000 0.409 69 V N 0.482 120.423 119.914 0.044 0.000 2.515 69 V HA -0.277 3.843 4.120 -0.001 0.000 0.250 69 V C 2.424 178.552 176.094 0.056 0.000 1.058 69 V CA 1.901 64.210 62.300 0.014 0.000 1.064 69 V CB -0.622 31.176 31.823 -0.043 0.000 0.675 69 V HN 0.467 nan 8.190 nan 0.000 0.461 70 E N 0.002 120.250 120.200 0.081 0.000 2.072 70 E HA -0.184 4.165 4.350 -0.001 0.000 0.191 70 E C 2.268 178.997 176.600 0.215 0.000 0.985 70 E CA 1.134 57.618 56.400 0.140 0.000 0.801 70 E CB -0.069 29.706 29.700 0.125 0.000 0.750 70 E HN 0.544 nan 8.360 nan 0.000 0.452 71 L N 0.570 121.901 121.223 0.180 0.000 1.994 71 L HA -0.225 4.115 4.340 -0.001 0.000 0.208 71 L C 2.588 179.590 176.870 0.220 0.000 1.071 71 L CA 0.987 55.935 54.840 0.180 0.000 0.745 71 L CB -0.397 41.680 42.059 0.030 0.000 0.892 71 L HN 0.262 nan 8.230 nan 0.000 0.431 72 L N -1.146 120.178 121.223 0.168 0.000 1.994 72 L HA -0.286 4.054 4.340 -0.001 0.000 0.208 72 L C 2.718 179.691 176.870 0.172 0.000 1.071 72 L CA 1.500 56.429 54.840 0.148 0.000 0.745 72 L CB -0.870 41.197 42.059 0.014 0.000 0.892 72 L HN 0.341 nan 8.230 nan 0.000 0.431 73 H N 0.673 119.762 119.070 0.032 0.000 2.290 73 H HA -0.175 4.381 4.556 -0.001 0.000 0.298 73 H C 2.158 177.525 175.328 0.065 0.000 1.087 73 H CA 2.141 58.192 56.048 0.004 0.000 1.291 73 H CB -0.078 29.660 29.762 -0.040 0.000 1.369 73 H HN 0.213 nan 8.280 nan 0.000 0.492 74 N N -0.193 118.512 118.700 0.007 0.000 2.142 74 N HA -0.108 4.631 4.740 -0.001 0.000 0.186 74 N C 2.088 177.628 175.510 0.050 0.000 1.023 74 N CA 1.378 54.375 53.050 -0.088 0.000 0.852 74 N CB -0.317 38.134 38.487 -0.061 0.000 0.998 74 N HN 0.328 nan 8.380 nan 0.000 0.424 75 S N 0.623 116.467 115.700 0.240 0.000 2.383 75 S HA -0.107 4.362 4.470 -0.001 0.000 0.227 75 S C 2.225 176.918 174.600 0.156 0.000 1.026 75 S CA 1.310 59.633 58.200 0.205 0.000 0.981 75 S CB -0.291 63.015 63.200 0.176 0.000 0.818 75 S HN 0.577 nan 8.310 nan 0.000 0.472 76 S N 2.204 118.033 115.700 0.215 0.000 2.382 76 S HA 0.012 4.481 4.470 -0.001 0.000 0.228 76 S C 1.795 176.418 174.600 0.039 0.000 1.027 76 S CA 0.813 59.108 58.200 0.158 0.000 0.991 76 S CB -0.712 62.531 63.200 0.073 0.000 0.823 76 S HN 0.442 nan 8.310 nan 0.000 0.469 77 L N 0.547 121.747 121.223 -0.039 0.000 2.156 77 L HA 0.048 4.387 4.340 -0.001 0.000 0.208 77 L C 2.597 179.466 176.870 -0.001 0.000 1.095 77 L CA 0.827 55.631 54.840 -0.060 0.000 0.770 77 L CB -0.642 41.316 42.059 -0.168 0.000 0.914 77 L HN 0.311 nan 8.230 nan 0.000 0.439 78 L N -0.506 120.730 121.223 0.021 0.000 2.046 78 L HA -0.239 4.100 4.340 -0.001 0.000 0.208 78 L C 2.545 179.445 176.870 0.050 0.000 1.077 78 L CA 1.028 55.905 54.840 0.061 0.000 0.747 78 L CB -0.357 41.746 42.059 0.073 0.000 0.896 78 L HN 0.236 nan 8.230 nan 0.000 0.432 79 I N -0.054 120.535 120.570 0.032 0.000 2.286 79 I HA -0.270 3.899 4.170 -0.001 0.000 0.245 79 I C 2.217 178.336 176.117 0.003 0.000 1.104 79 I CA 1.617 62.928 61.300 0.020 0.000 1.397 79 I CB -1.013 37.024 38.000 0.062 0.000 1.072 79 I HN 0.326 nan 8.210 nan 0.000 0.417 80 D N 1.039 121.446 120.400 0.012 0.000 2.149 80 D HA -0.232 4.408 4.640 -0.001 0.000 0.198 80 D C 1.660 177.960 176.300 -0.001 0.000 0.990 80 D CA 1.350 55.352 54.000 0.003 0.000 0.839 80 D CB 0.139 40.943 40.800 0.006 0.000 0.948 80 D HN 0.186 nan 8.370 nan 0.000 0.460 81 D N -0.341 120.070 120.400 0.018 0.000 2.178 81 D HA -0.092 4.548 4.640 -0.001 0.000 0.202 81 D C 2.181 178.436 176.300 -0.076 0.000 0.974 81 D CA 0.548 54.580 54.000 0.053 0.000 0.841 81 D CB -0.081 40.817 40.800 0.163 0.000 0.953 81 D HN 0.408 nan 8.370 nan 0.000 0.478 82 I N 1.016 121.448 120.570 -0.230 0.000 2.202 82 I HA -0.208 3.962 4.170 -0.001 0.000 0.242 82 I C 2.120 178.108 176.117 -0.215 0.000 1.091 82 I CA 1.044 62.060 61.300 -0.473 0.000 1.368 82 I CB -0.152 37.663 38.000 -0.308 0.000 1.058 82 I HN -0.078 nan 8.210 nan 0.000 0.410 83 E N 0.483 120.622 120.200 -0.102 0.000 2.265 83 E HA -0.210 4.139 4.350 -0.001 0.000 0.196 83 E C 0.762 177.343 176.600 -0.032 0.000 0.996 83 E CA 0.999 57.370 56.400 -0.049 0.000 0.832 83 E CB 0.010 29.700 29.700 -0.017 0.000 0.756 83 E HN 0.454 nan 8.360 nan 0.000 0.491 84 D N -0.265 120.118 120.400 -0.028 0.000 2.398 84 D HA -0.000 4.640 4.640 -0.001 0.000 0.210 84 D C -0.193 176.112 176.300 0.008 0.000 1.094 84 D CA -0.024 53.976 54.000 0.000 0.000 0.839 84 D CB 0.039 40.849 40.800 0.017 0.000 0.963 84 D HN -0.029 nan 8.370 nan 0.000 0.506 85 N N 0.663 119.356 118.700 -0.011 0.000 2.714 85 N HA -0.232 4.508 4.740 -0.001 0.000 0.253 85 N C -0.875 174.692 175.510 0.095 0.000 1.024 85 N CA 0.673 53.744 53.050 0.036 0.000 0.726 85 N CB -0.979 37.523 38.487 0.025 0.000 0.908 85 N HN 0.200 nan 8.380 nan 0.000 0.542 86 A N 0.949 123.854 122.820 0.142 0.000 2.289 86 A HA 0.545 4.865 4.320 -0.001 0.000 0.298 86 A C -0.880 176.772 177.584 0.114 0.000 1.208 86 A CA -0.890 51.213 52.037 0.111 0.000 0.845 86 A CB 0.897 19.949 19.000 0.086 0.000 1.125 86 A HN 0.318 nan 8.150 nan 0.000 0.517 87 P HA 0.117 nan 4.420 nan 0.000 0.230 87 P C -0.134 177.128 177.300 -0.064 0.000 1.168 87 P CA 0.674 63.758 63.100 -0.027 0.000 0.793 87 P CB 0.268 31.959 31.700 -0.014 0.000 0.851 88 L N -0.476 120.706 121.223 -0.068 0.000 2.401 88 L HA 0.612 4.952 4.340 -0.001 0.000 0.266 88 L C -0.177 176.658 176.870 -0.058 0.000 0.991 88 L CA -1.056 53.733 54.840 -0.085 0.000 0.818 88 L CB 2.671 44.630 42.059 -0.167 0.000 1.321 88 L HN -0.291 nan 8.230 nan 0.000 0.413 89 R N 2.455 122.935 120.500 -0.033 0.000 2.518 89 R HA 0.494 4.834 4.340 -0.001 0.000 0.296 89 R C -0.824 175.458 176.300 -0.029 0.000 1.080 89 R CA -0.673 55.415 56.100 -0.020 0.000 0.922 89 R CB 0.734 31.039 30.300 0.010 0.000 1.184 89 R HN 0.546 nan 8.270 nan 0.000 0.445 90 R N 3.603 124.084 120.500 -0.033 0.000 3.261 90 R HA -0.165 4.174 4.340 -0.001 0.000 0.257 90 R C 0.588 176.866 176.300 -0.037 0.000 1.014 90 R CA 0.797 56.880 56.100 -0.028 0.000 0.681 90 R CB -1.905 28.376 30.300 -0.032 0.000 1.155 90 R HN 1.230 nan 8.270 nan 0.000 0.424 91 G N -0.144 108.625 108.800 -0.052 0.000 2.200 91 G HA2 -0.413 3.547 3.960 -0.001 0.000 0.267 91 G HA3 -0.413 3.547 3.960 -0.001 0.000 0.267 91 G C 0.033 174.909 174.900 -0.041 0.000 0.993 91 G CA 1.150 46.217 45.100 -0.054 0.000 0.701 91 G HN 0.607 nan 8.290 nan 0.000 0.524 92 Q N -0.345 119.436 119.800 -0.033 0.000 2.387 92 Q HA 0.593 4.932 4.340 -0.001 0.000 0.273 92 Q C -0.004 176.012 176.000 0.026 0.000 1.089 92 Q CA -0.475 55.329 55.803 0.001 0.000 0.824 92 Q CB 1.285 30.016 28.738 -0.012 0.000 1.367 92 Q HN 0.150 nan 8.270 nan 0.000 0.443 93 T N 2.724 117.304 114.554 0.043 0.000 2.934 93 T HA 0.057 4.407 4.350 -0.001 0.000 0.306 93 T C -0.075 174.643 174.700 0.030 0.000 1.042 93 T CA 0.425 62.520 62.100 -0.007 0.000 1.145 93 T CB 0.133 68.967 68.868 -0.057 0.000 0.982 93 T HN 0.694 nan 8.240 nan 0.000 0.544 94 T N 1.660 116.166 114.554 -0.079 0.000 2.926 94 T HA 0.121 4.471 4.350 -0.001 0.000 0.307 94 T C 1.622 176.232 174.700 -0.150 0.000 1.059 94 T CA -0.803 61.255 62.100 -0.070 0.000 1.122 94 T CB 0.745 69.532 68.868 -0.135 0.000 0.972 94 T HN 0.415 nan 8.240 nan 0.000 0.545 95 S N 1.692 117.419 115.700 0.045 0.000 2.387 95 S HA -0.223 4.247 4.470 -0.001 0.000 0.230 95 S C 1.774 176.425 174.600 0.085 0.000 1.035 95 S CA 1.966 60.219 58.200 0.088 0.000 1.014 95 S CB -0.773 62.593 63.200 0.277 0.000 0.836 95 S HN 1.072 nan 8.310 nan 0.000 0.466 96 H N 0.549 119.662 119.070 0.073 0.000 2.491 96 H HA 0.170 4.725 4.556 -0.001 0.000 0.290 96 H C 1.633 176.964 175.328 0.005 0.000 1.050 96 H CA 0.916 56.999 56.048 0.059 0.000 1.309 96 H CB -0.486 29.302 29.762 0.044 0.000 1.392 96 H HN 0.307 nan 8.280 nan 0.000 0.554 97 L N -0.260 120.698 121.223 -0.441 0.000 2.395 97 L HA 0.059 4.398 4.340 -0.001 0.000 0.218 97 L C 1.831 178.555 176.870 -0.244 0.000 1.130 97 L CA 0.525 55.194 54.840 -0.285 0.000 0.826 97 L CB -0.061 41.807 42.059 -0.318 0.000 0.941 97 L HN 0.342 nan 8.230 nan 0.000 0.451 98 I N -1.574 118.796 120.570 -0.335 0.000 2.512 98 I HA -0.105 4.065 4.170 -0.001 0.000 0.247 98 I C 1.432 177.198 176.117 -0.584 0.000 1.094 98 I CA 1.022 61.986 61.300 -0.560 0.000 1.427 98 I CB 0.126 37.550 38.000 -0.959 0.000 1.149 98 I HN 0.035 nan 8.210 nan 0.000 0.438 99 F N 0.970 120.863 119.950 -0.096 0.000 2.727 99 F HA 0.446 4.972 4.527 -0.000 0.000 0.302 99 F C 1.104 176.902 175.800 -0.005 0.000 1.097 99 F CA 0.155 58.132 58.000 -0.039 0.000 1.330 99 F CB -0.053 38.934 39.000 -0.022 0.000 1.084 99 F HN 0.078 nan 8.300 nan 0.000 0.578 100 G N 0.167 109.043 108.800 0.127 0.000 2.690 100 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.686 100 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.686 100 G C 0.299 175.291 174.900 0.152 0.000 1.277 100 G CA -0.604 44.564 45.100 0.113 0.000 0.799 100 G HN -0.116 nan 8.290 nan 0.000 0.613 101 V N 2.165 122.155 119.914 0.127 0.000 2.358 101 V HA -0.073 4.046 4.120 -0.001 0.000 0.246 101 V C 0.586 176.724 176.094 0.073 0.000 1.047 101 V CA 2.861 65.222 62.300 0.101 0.000 1.035 101 V CB -1.005 30.848 31.823 0.050 0.000 0.658 101 V HN 0.647 nan 8.190 nan 0.000 0.452 102 P HA -0.132 nan 4.420 nan 0.000 0.213 102 P C 2.039 179.371 177.300 0.053 0.000 1.170 102 P CA 1.928 65.057 63.100 0.048 0.000 0.902 102 P CB -0.114 31.612 31.700 0.043 0.000 0.789 103 S N -1.164 114.579 115.700 0.072 0.000 2.382 103 S HA -0.136 4.334 4.470 -0.001 0.000 0.228 103 S C 1.926 176.559 174.600 0.055 0.000 1.027 103 S CA 1.870 60.107 58.200 0.061 0.000 0.991 103 S CB -1.421 61.830 63.200 0.084 0.000 0.823 103 S HN 0.288 nan 8.310 nan 0.000 0.469 104 T N 2.445 117.053 114.554 0.090 0.000 2.746 104 T HA 0.038 4.388 4.350 -0.001 0.000 0.267 104 T C 1.727 176.455 174.700 0.047 0.000 1.039 104 T CA 1.019 63.173 62.100 0.089 0.000 1.142 104 T CB -0.351 68.613 68.868 0.160 0.000 0.866 104 T HN 0.319 nan 8.240 nan 0.000 0.444 105 I N 1.612 122.204 120.570 0.036 0.000 2.202 105 I HA -0.172 3.998 4.170 -0.001 0.000 0.242 105 I C 2.730 178.844 176.117 -0.004 0.000 1.091 105 I CA 1.036 62.340 61.300 0.007 0.000 1.368 105 I CB -0.395 37.614 38.000 0.015 0.000 1.058 105 I HN 0.310 nan 8.210 nan 0.000 0.410 106 N N 0.458 119.167 118.700 0.015 0.000 2.166 106 N HA -0.163 4.577 4.740 -0.001 0.000 0.186 106 N C 1.736 177.269 175.510 0.037 0.000 1.019 106 N CA 1.858 54.920 53.050 0.019 0.000 0.856 106 N CB 0.088 38.579 38.487 0.006 0.000 0.993 106 N HN 0.256 nan 8.380 nan 0.000 0.426 107 T N 0.694 115.269 114.554 0.036 0.000 2.777 107 T HA 0.017 4.367 4.350 -0.001 0.000 0.266 107 T C 1.954 176.686 174.700 0.053 0.000 1.040 107 T CA 1.222 63.373 62.100 0.084 0.000 1.141 107 T CB -0.339 68.565 68.868 0.060 0.000 0.868 107 T HN 0.420 nan 8.240 nan 0.000 0.444 108 A N 2.045 124.843 122.820 -0.038 0.000 1.877 108 A HA -0.154 4.166 4.320 -0.001 0.000 0.216 108 A C 2.131 179.401 177.584 -0.523 0.000 1.186 108 A CA 1.857 53.775 52.037 -0.199 0.000 0.620 108 A CB -0.864 18.021 19.000 -0.192 0.000 0.822 108 A HN 0.613 nan 8.150 nan 0.000 0.443 109 N N -1.985 116.483 118.700 -0.386 0.000 2.188 109 N HA -0.179 4.560 4.740 -0.001 0.000 0.184 109 N C 1.750 177.289 175.510 0.049 0.000 1.018 109 N CA 1.358 54.210 53.050 -0.329 0.000 0.858 109 N CB -0.276 38.215 38.487 0.006 0.000 0.989 109 N HN 0.624 nan 8.380 nan 0.000 0.426 110 Y N 1.751 122.043 120.300 -0.014 0.000 2.165 110 Y HA -0.133 4.416 4.550 -0.001 0.000 0.286 110 Y C 2.109 178.038 175.900 0.047 0.000 1.155 110 Y CA 1.391 59.532 58.100 0.069 0.000 1.164 110 Y CB -0.187 38.255 38.460 -0.031 0.000 0.978 110 Y HN 0.008 nan 8.280 nan 0.000 0.513 111 M N -0.918 118.548 119.600 -0.224 0.000 2.296 111 M HA -0.209 4.271 4.480 -0.001 0.000 0.265 111 M C 2.040 178.287 176.300 -0.089 0.000 1.064 111 M CA 1.158 56.260 55.300 -0.330 0.000 1.109 111 M CB -1.594 30.796 32.600 -0.349 0.000 1.396 111 M HN 0.468 nan 8.290 nan 0.000 0.430 112 Y N -0.968 119.239 120.300 -0.155 0.000 2.165 112 Y HA -0.259 4.291 4.550 -0.001 0.000 0.286 112 Y C 2.201 177.936 175.900 -0.275 0.000 1.155 112 Y CA 0.793 58.760 58.100 -0.222 0.000 1.164 112 Y CB -0.456 37.763 38.460 -0.402 0.000 0.978 112 Y HN 0.066 nan 8.280 nan 0.000 0.513 113 F N -0.537 119.487 119.950 0.123 0.000 2.407 113 F HA -0.112 4.415 4.527 -0.001 0.000 0.299 113 F C 2.185 177.910 175.800 -0.125 0.000 1.097 113 F CA 0.474 58.481 58.000 0.012 0.000 1.422 113 F CB -0.130 38.874 39.000 0.007 0.000 1.067 113 F HN -0.115 nan 8.300 nan 0.000 0.539 114 R N 0.397 120.826 120.500 -0.118 0.000 2.092 114 R HA -0.007 4.332 4.340 -0.001 0.000 0.231 114 R C 2.354 178.576 176.300 -0.130 0.000 1.119 114 R CA 1.114 57.086 56.100 -0.213 0.000 0.970 114 R CB -1.223 28.834 30.300 -0.404 0.000 0.864 114 R HN 0.295 nan 8.270 nan 0.000 0.440 115 A N 1.058 123.831 122.820 -0.078 0.000 1.898 115 A HA -0.122 4.197 4.320 -0.001 0.000 0.216 115 A C 2.248 179.702 177.584 -0.216 0.000 1.181 115 A CA 1.346 53.362 52.037 -0.034 0.000 0.620 115 A CB -0.439 18.649 19.000 0.146 0.000 0.819 115 A HN 0.248 nan 8.150 nan 0.000 0.442 116 M N -0.850 118.570 119.600 -0.301 0.000 2.108 116 M HA -0.250 4.229 4.480 -0.001 0.000 0.261 116 M C 2.386 178.454 176.300 -0.385 0.000 1.066 116 M CA 2.246 57.120 55.300 -0.710 0.000 1.107 116 M CB -0.192 32.221 32.600 -0.312 0.000 1.356 116 M HN 0.637 nan 8.290 nan 0.000 0.406 117 Q N 0.226 119.922 119.800 -0.174 0.000 2.167 117 Q HA -0.149 4.190 4.340 -0.001 0.000 0.202 117 Q C 1.825 177.767 176.000 -0.096 0.000 0.970 117 Q CA 1.173 56.917 55.803 -0.098 0.000 0.855 117 Q CB -0.117 28.584 28.738 -0.062 0.000 0.911 117 Q HN 0.599 nan 8.270 nan 0.000 0.438 118 L N -0.181 120.972 121.223 -0.117 0.000 2.275 118 L HA -0.124 4.216 4.340 -0.001 0.000 0.215 118 L C 2.119 178.947 176.870 -0.070 0.000 1.119 118 L CA 0.229 55.023 54.840 -0.077 0.000 0.790 118 L CB -0.122 41.899 42.059 -0.063 0.000 0.919 118 L HN 0.144 nan 8.230 nan 0.000 0.443 119 V N -0.301 119.532 119.914 -0.135 0.000 2.594 119 V HA -0.255 3.864 4.120 -0.001 0.000 0.253 119 V C 2.598 178.754 176.094 0.104 0.000 1.069 119 V CA 1.944 64.192 62.300 -0.087 0.000 1.082 119 V CB -0.475 31.183 31.823 -0.275 0.000 0.680 119 V HN 0.650 nan 8.190 nan 0.000 0.469 120 S N -0.492 115.288 115.700 0.133 0.000 2.453 120 S HA -0.163 4.307 4.470 -0.001 0.000 0.231 120 S C 1.699 176.297 174.600 -0.004 0.000 1.005 120 S CA 0.749 59.020 58.200 0.118 0.000 0.949 120 S CB -0.335 62.837 63.200 -0.047 0.000 0.774 120 S HN 0.685 nan 8.310 nan 0.000 0.510 121 Q N 0.270 120.069 119.800 -0.002 0.000 2.415 121 Q HA 0.290 4.629 4.340 -0.001 0.000 0.206 121 Q C 1.543 177.547 176.000 0.006 0.000 0.946 121 Q CA 0.087 55.882 55.803 -0.013 0.000 0.951 121 Q CB -0.178 28.550 28.738 -0.016 0.000 1.026 121 Q HN 0.589 nan 8.270 nan 0.000 0.510 122 L N -0.830 120.413 121.223 0.034 0.000 2.127 122 L HA 0.032 4.371 4.340 -0.001 0.000 0.203 122 L C 1.213 178.109 176.870 0.044 0.000 1.080 122 L CA 0.841 55.705 54.840 0.041 0.000 0.768 122 L CB 0.419 42.510 42.059 0.053 0.000 0.924 122 L HN 0.029 nan 8.230 nan 0.000 0.444 123 T N -2.846 111.745 114.554 0.061 0.000 2.840 123 T HA 0.221 4.570 4.350 -0.001 0.000 0.317 123 T C 0.510 175.220 174.700 0.016 0.000 1.401 123 T CA 0.067 62.196 62.100 0.049 0.000 1.028 123 T CB 1.580 70.496 68.868 0.081 0.000 1.317 123 T HN 0.166 nan 8.240 nan 0.000 0.495 124 T N -0.224 114.330 114.554 -0.000 0.000 3.023 124 T HA 0.329 4.679 4.350 -0.001 0.000 0.249 124 T C 0.502 175.200 174.700 -0.004 0.000 1.050 124 T CA 0.014 62.093 62.100 -0.035 0.000 1.088 124 T CB -0.211 68.638 68.868 -0.032 0.000 0.946 124 T HN 0.550 nan 8.240 nan 0.000 0.480 125 K N 2.488 122.908 120.400 0.033 0.000 2.402 125 K HA 0.082 4.401 4.320 -0.001 0.000 0.279 125 K C 0.892 177.551 176.600 0.099 0.000 1.082 125 K CA -0.184 56.134 56.287 0.051 0.000 1.080 125 K CB 0.634 33.163 32.500 0.049 0.000 0.899 125 K HN 0.192 nan 8.250 nan 0.000 0.469 126 E N 3.474 123.727 120.200 0.089 0.000 2.153 126 E HA -0.138 4.211 4.350 -0.001 0.000 0.194 126 E C -0.865 175.834 176.600 0.165 0.000 0.988 126 E CA 1.177 57.666 56.400 0.150 0.000 0.811 126 E CB -0.719 29.042 29.700 0.101 0.000 0.746 126 E HN 0.595 nan 8.360 nan 0.000 0.466 127 P HA -0.155 nan 4.420 nan 0.000 0.213 127 P C 1.897 179.266 177.300 0.115 0.000 1.170 127 P CA 0.862 64.014 63.100 0.086 0.000 0.893 127 P CB -0.075 31.655 31.700 0.050 0.000 0.784 128 L N -0.990 120.295 121.223 0.104 0.000 2.042 128 L HA -0.188 4.152 4.340 -0.001 0.000 0.210 128 L C 2.778 179.715 176.870 0.111 0.000 1.076 128 L CA 1.745 56.642 54.840 0.095 0.000 0.749 128 L CB -1.838 40.271 42.059 0.083 0.000 0.893 128 L HN -0.143 nan 8.230 nan 0.000 0.432 129 Y N -0.548 119.777 120.300 0.042 0.000 2.165 129 Y HA -0.339 4.211 4.550 -0.001 0.000 0.286 129 Y C 2.765 178.678 175.900 0.023 0.000 1.155 129 Y CA 2.283 60.397 58.100 0.023 0.000 1.164 129 Y CB -0.596 37.875 38.460 0.017 0.000 0.978 129 Y HN 0.527 nan 8.280 nan 0.000 0.513 130 H N -0.297 118.707 119.070 -0.110 0.000 2.353 130 H HA -0.125 4.431 4.556 -0.001 0.000 0.300 130 H C 1.969 177.206 175.328 -0.153 0.000 1.090 130 H CA 2.090 58.043 56.048 -0.159 0.000 1.327 130 H CB -0.175 29.573 29.762 -0.023 0.000 1.383 130 H HN 0.283 nan 8.280 nan 0.000 0.508 131 N N 0.103 118.821 118.700 0.031 0.000 2.120 131 N HA -0.124 4.615 4.740 -0.001 0.000 0.188 131 N C 1.971 177.437 175.510 -0.073 0.000 1.024 131 N CA 1.229 54.285 53.050 0.011 0.000 0.852 131 N CB -0.307 38.206 38.487 0.043 0.000 1.003 131 N HN 0.374 nan 8.380 nan 0.000 0.424 132 L N 0.196 121.348 121.223 -0.119 0.000 2.056 132 L HA -0.085 4.255 4.340 -0.001 0.000 0.207 132 L C 1.911 178.686 176.870 -0.159 0.000 1.078 132 L CA 0.641 55.413 54.840 -0.114 0.000 0.749 132 L CB -0.358 41.638 42.059 -0.105 0.000 0.901 132 L HN 0.128 nan 8.230 nan 0.000 0.433 133 I N -0.107 120.249 120.570 -0.356 0.000 2.226 133 I HA -0.235 3.935 4.170 -0.001 0.000 0.245 133 I C 2.544 178.575 176.117 -0.144 0.000 1.100 133 I CA 1.671 62.781 61.300 -0.318 0.000 1.374 133 I CB -1.384 36.286 38.000 -0.550 0.000 1.057 133 I HN 0.270 nan 8.210 nan 0.000 0.413 134 T N 1.388 115.821 114.554 -0.201 0.000 2.788 134 T HA -0.096 4.254 4.350 -0.001 0.000 0.268 134 T C 2.082 176.758 174.700 -0.040 0.000 1.044 134 T CA 1.159 63.195 62.100 -0.107 0.000 1.139 134 T CB -0.197 68.630 68.868 -0.068 0.000 0.867 134 T HN 0.210 nan 8.240 nan 0.000 0.454 135 I N 0.243 120.798 120.570 -0.025 0.000 2.179 135 I HA -0.127 4.043 4.170 -0.001 0.000 0.242 135 I C 2.082 178.196 176.117 -0.006 0.000 1.088 135 I CA 1.292 62.587 61.300 -0.010 0.000 1.357 135 I CB -0.345 37.657 38.000 0.004 0.000 1.051 135 I HN 0.158 nan 8.210 nan 0.000 0.409 136 F N 1.849 121.730 119.950 -0.114 0.000 2.069 136 F HA -0.313 4.214 4.527 -0.001 0.000 0.298 136 F C 2.420 178.146 175.800 -0.123 0.000 1.113 136 F CA 1.947 59.875 58.000 -0.120 0.000 1.214 136 F CB -0.455 38.466 39.000 -0.132 0.000 0.978 136 F HN 0.065 nan 8.300 nan 0.000 0.474 137 N N 0.762 119.471 118.700 0.014 0.000 2.043 137 N HA -0.211 4.528 4.740 -0.001 0.000 0.193 137 N C 1.837 177.261 175.510 -0.142 0.000 1.037 137 N CA 2.079 55.085 53.050 -0.072 0.000 0.851 137 N CB -0.411 38.071 38.487 -0.009 0.000 1.027 137 N HN 0.504 nan 8.380 nan 0.000 0.422 138 E N 0.143 120.284 120.200 -0.099 0.000 2.058 138 E HA -0.162 4.188 4.350 -0.001 0.000 0.194 138 E C 1.633 178.160 176.600 -0.121 0.000 0.997 138 E CA 0.908 57.254 56.400 -0.089 0.000 0.801 138 E CB -0.017 29.648 29.700 -0.057 0.000 0.746 138 E HN 0.385 nan 8.360 nan 0.000 0.450 139 E N 0.467 120.572 120.200 -0.159 0.000 2.208 139 E HA -0.093 4.256 4.350 -0.001 0.000 0.193 139 E C 2.183 178.646 176.600 -0.227 0.000 0.988 139 E CA 0.461 56.757 56.400 -0.173 0.000 0.828 139 E CB -0.037 29.564 29.700 -0.165 0.000 0.763 139 E HN 0.298 nan 8.360 nan 0.000 0.478 140 L N 0.332 121.355 121.223 -0.333 0.000 2.156 140 L HA -0.078 4.261 4.340 -0.001 0.000 0.208 140 L C 2.370 179.183 176.870 -0.094 0.000 1.095 140 L CA 0.545 55.199 54.840 -0.310 0.000 0.770 140 L CB -0.169 41.564 42.059 -0.544 0.000 0.914 140 L HN 0.071 nan 8.230 nan 0.000 0.439 141 I N -0.242 120.250 120.570 -0.131 0.000 2.202 141 I HA -0.294 3.876 4.170 -0.001 0.000 0.242 141 I C 2.142 178.234 176.117 -0.043 0.000 1.091 141 I CA 1.033 62.288 61.300 -0.075 0.000 1.368 141 I CB -0.307 37.644 38.000 -0.082 0.000 1.058 141 I HN 0.337 nan 8.210 nan 0.000 0.410 142 N N 0.738 119.396 118.700 -0.071 0.000 2.104 142 N HA -0.201 4.539 4.740 -0.001 0.000 0.190 142 N C 1.783 177.245 175.510 -0.081 0.000 1.024 142 N CA 1.210 54.219 53.050 -0.068 0.000 0.853 142 N CB -0.603 37.842 38.487 -0.070 0.000 1.008 142 N HN 0.208 nan 8.380 nan 0.000 0.424 143 L N 1.374 122.530 121.223 -0.111 0.000 1.989 143 L HA -0.172 4.167 4.340 -0.001 0.000 0.211 143 L C 2.065 178.806 176.870 -0.214 0.000 1.071 143 L CA 1.874 56.605 54.840 -0.182 0.000 0.749 143 L CB -0.868 41.030 42.059 -0.268 0.000 0.890 143 L HN 0.314 nan 8.230 nan 0.000 0.431 144 H N -0.556 118.429 119.070 -0.143 0.000 2.423 144 H HA -0.051 4.504 4.556 -0.001 0.000 0.297 144 H C 2.361 177.626 175.328 -0.106 0.000 1.075 144 H CA 1.416 57.397 56.048 -0.113 0.000 1.342 144 H CB 0.110 29.807 29.762 -0.109 0.000 1.395 144 H HN 0.411 nan 8.280 nan 0.000 0.530 145 R N 0.025 120.521 120.500 -0.007 0.000 2.081 145 R HA -0.077 4.263 4.340 -0.001 0.000 0.235 145 R C 2.682 178.910 176.300 -0.120 0.000 1.131 145 R CA 1.039 57.100 56.100 -0.064 0.000 0.960 145 R CB -0.322 29.938 30.300 -0.067 0.000 0.856 145 R HN 0.250 nan 8.270 nan 0.000 0.436 146 G N 0.296 109.022 108.800 -0.123 0.000 2.403 146 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.216 146 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.216 146 G C 1.376 176.167 174.900 -0.181 0.000 1.154 146 G CA 0.440 45.444 45.100 -0.160 0.000 0.784 146 G HN 0.240 nan 8.290 nan 0.000 0.538 147 Q N 0.677 120.387 119.800 -0.150 0.000 2.119 147 Q HA 0.105 4.445 4.340 -0.001 0.000 0.201 147 Q C 2.502 178.434 176.000 -0.113 0.000 0.972 147 Q CA 1.925 57.651 55.803 -0.128 0.000 0.847 147 Q CB -0.844 27.805 28.738 -0.147 0.000 0.903 147 Q HN 0.277 nan 8.270 nan 0.000 0.433 148 G N 0.367 109.106 108.800 -0.100 0.000 2.432 148 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.219 148 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.219 148 G C 1.256 176.061 174.900 -0.159 0.000 1.135 148 G CA 0.843 45.898 45.100 -0.074 0.000 0.767 148 G HN 0.382 nan 8.290 nan 0.000 0.550 149 L N 0.679 121.709 121.223 -0.320 0.000 2.131 149 L HA 0.126 4.466 4.340 -0.001 0.000 0.206 149 L C 2.211 178.612 176.870 -0.781 0.000 1.087 149 L CA 1.794 56.236 54.840 -0.663 0.000 0.767 149 L CB -0.511 41.066 42.059 -0.802 0.000 0.917 149 L HN 0.168 nan 8.230 nan 0.000 0.441 150 D N -0.547 119.581 120.400 -0.454 0.000 2.104 150 D HA -0.210 4.430 4.640 -0.001 0.000 0.194 150 D C 2.257 178.534 176.300 -0.038 0.000 0.994 150 D CA 1.564 55.449 54.000 -0.192 0.000 0.830 150 D CB -0.056 40.700 40.800 -0.074 0.000 0.959 150 D HN 0.389 nan 8.370 nan 0.000 0.452 151 I N -0.495 120.054 120.570 -0.034 0.000 2.286 151 I HA -0.265 3.905 4.170 -0.001 0.000 0.248 151 I C 2.028 178.208 176.117 0.105 0.000 1.115 151 I CA 0.856 62.180 61.300 0.041 0.000 1.392 151 I CB -0.313 37.709 38.000 0.037 0.000 1.065 151 I HN 0.135 nan 8.210 nan 0.000 0.418 152 Y N 0.876 121.150 120.300 -0.043 0.000 2.114 152 Y HA -0.285 4.265 4.550 -0.000 0.000 0.284 152 Y C 2.314 178.360 175.900 0.242 0.000 1.143 152 Y CA 1.728 59.868 58.100 0.066 0.000 1.135 152 Y CB -0.221 38.133 38.460 -0.176 0.000 0.980 152 Y HN 0.098 nan 8.280 nan 0.000 0.499 153 W N 0.779 122.265 121.300 0.311 0.000 2.338 153 W HA -0.186 4.474 4.660 -0.001 0.000 0.304 153 W C 2.715 179.304 176.519 0.117 0.000 1.212 153 W CA 1.664 59.139 57.345 0.218 0.000 1.264 153 W CB -1.243 28.321 29.460 0.174 0.000 1.142 153 W HN 0.152 nan 8.180 nan 0.000 0.512 154 R N 0.561 121.243 120.500 0.303 0.000 2.073 154 R HA -0.156 4.183 4.340 -0.001 0.000 0.234 154 R C 1.553 177.900 176.300 0.078 0.000 1.134 154 R CA 2.154 58.354 56.100 0.166 0.000 0.952 154 R CB -0.470 29.904 30.300 0.124 0.000 0.850 154 R HN -0.058 nan 8.270 nan 0.000 0.433 155 D N -0.683 119.743 120.400 0.043 0.000 2.277 155 D HA -0.078 4.562 4.640 -0.001 0.000 0.208 155 D C 1.098 177.247 176.300 -0.251 0.000 0.962 155 D CA 0.940 54.887 54.000 -0.088 0.000 0.865 155 D CB 0.037 40.780 40.800 -0.096 0.000 0.939 155 D HN 0.261 nan 8.370 nan 0.000 0.510 156 F N 0.066 119.874 119.950 -0.236 0.000 2.727 156 F HA 0.176 4.702 4.527 -0.000 0.000 0.302 156 F C 0.773 176.529 175.800 -0.072 0.000 1.097 156 F CA -0.717 57.142 58.000 -0.235 0.000 1.330 156 F CB 0.271 38.971 39.000 -0.500 0.000 1.084 156 F HN -0.151 nan 8.300 nan 0.000 0.578 157 L N 3.696 124.978 121.223 0.099 0.000 2.543 157 L HA 0.018 4.358 4.340 -0.001 0.000 0.285 157 L C -1.606 175.279 176.870 0.025 0.000 1.236 157 L CA -0.776 54.110 54.840 0.077 0.000 0.871 157 L CB 0.177 42.267 42.059 0.053 0.000 1.121 157 L HN -0.135 nan 8.230 nan 0.000 0.501 158 P HA 0.062 nan 4.420 nan 0.000 0.236 158 P C 0.372 177.717 177.300 0.076 0.000 1.749 158 P CA -0.096 63.028 63.100 0.041 0.000 0.994 158 P CB 0.332 32.038 31.700 0.010 0.000 1.599 159 E N 0.692 120.968 120.200 0.126 0.000 2.072 159 E HA -0.051 4.298 4.350 -0.001 0.000 0.191 159 E C 0.154 176.841 176.600 0.146 0.000 0.985 159 E CA 0.898 57.394 56.400 0.159 0.000 0.801 159 E CB 0.103 29.958 29.700 0.259 0.000 0.750 159 E HN 0.318 nan 8.360 nan 0.000 0.452 160 I N 1.503 122.172 120.570 0.165 0.000 2.466 160 I HA 0.311 4.480 4.170 -0.001 0.000 0.289 160 I C -0.635 175.459 176.117 -0.037 0.000 1.026 160 I CA -0.631 60.725 61.300 0.093 0.000 1.078 160 I CB 2.122 40.244 38.000 0.203 0.000 1.249 160 I HN -0.035 nan 8.210 nan 0.000 0.429 161 I N 7.940 128.448 120.570 -0.104 0.000 2.328 161 I HA 0.302 4.472 4.170 -0.001 0.000 0.287 161 I C -2.027 173.900 176.117 -0.316 0.000 1.012 161 I CA -1.813 59.386 61.300 -0.167 0.000 1.195 161 I CB 1.590 39.555 38.000 -0.058 0.000 1.350 161 I HN 0.263 nan 8.210 nan 0.000 0.464 162 P HA 0.104 nan 4.420 nan 0.000 0.271 162 P C -0.123 176.951 177.300 -0.377 0.000 1.218 162 P CA -0.125 62.548 63.100 -0.712 0.000 0.780 162 P CB 0.659 31.522 31.700 -1.394 0.000 0.901 163 T N -1.624 112.771 114.554 -0.265 0.000 2.824 163 T HA 0.088 4.438 4.350 -0.001 0.000 0.277 163 T C 1.321 175.943 174.700 -0.130 0.000 0.975 163 T CA -0.442 61.558 62.100 -0.168 0.000 0.966 163 T CB 0.750 69.562 68.868 -0.094 0.000 1.054 163 T HN 0.519 nan 8.240 nan 0.000 0.533 164 Q N -0.160 119.569 119.800 -0.119 0.000 2.124 164 Q HA -0.197 4.142 4.340 -0.001 0.000 0.202 164 Q C 2.108 178.175 176.000 0.111 0.000 0.977 164 Q CA 1.808 57.560 55.803 -0.086 0.000 0.850 164 Q CB -0.147 28.509 28.738 -0.136 0.000 0.901 164 Q HN 0.908 nan 8.270 nan 0.000 0.429 165 E N -0.025 120.229 120.200 0.091 0.000 2.051 165 E HA -0.205 4.145 4.350 -0.001 0.000 0.192 165 E C 2.038 178.731 176.600 0.155 0.000 0.991 165 E CA 1.343 57.823 56.400 0.133 0.000 0.799 165 E CB -0.068 29.686 29.700 0.091 0.000 0.748 165 E HN 0.440 nan 8.360 nan 0.000 0.449 166 M N -0.342 119.324 119.600 0.111 0.000 2.117 166 M HA -0.180 4.300 4.480 -0.001 0.000 0.262 166 M C 2.232 178.732 176.300 0.333 0.000 1.065 166 M CA 1.662 57.067 55.300 0.175 0.000 1.114 166 M CB -0.462 32.141 32.600 0.004 0.000 1.361 166 M HN 0.264 nan 8.290 nan 0.000 0.408 167 Y N 1.237 121.609 120.300 0.119 0.000 2.128 167 Y HA -0.253 4.297 4.550 -0.001 0.000 0.284 167 Y C 1.894 177.957 175.900 0.271 0.000 1.154 167 Y CA 1.758 60.009 58.100 0.252 0.000 1.149 167 Y CB -0.235 38.287 38.460 0.103 0.000 0.976 167 Y HN 0.079 nan 8.280 nan 0.000 0.505 168 L N 0.268 121.733 121.223 0.402 0.000 2.083 168 L HA -0.240 4.099 4.340 -0.001 0.000 0.209 168 L C 2.159 179.108 176.870 0.132 0.000 1.083 168 L CA 1.193 56.203 54.840 0.283 0.000 0.752 168 L CB -0.667 41.593 42.059 0.336 0.000 0.899 168 L HN 0.290 nan 8.230 nan 0.000 0.433 169 N N -0.237 118.550 118.700 0.144 0.000 2.166 169 N HA -0.195 4.544 4.740 -0.001 0.000 0.186 169 N C 1.838 177.375 175.510 0.044 0.000 1.019 169 N CA 1.195 54.301 53.050 0.095 0.000 0.856 169 N CB -0.246 38.308 38.487 0.112 0.000 0.993 169 N HN 0.253 nan 8.380 nan 0.000 0.426 170 M N 0.955 120.587 119.600 0.054 0.000 2.086 170 M HA -0.093 4.387 4.480 -0.001 0.000 0.261 170 M C 1.665 177.897 176.300 -0.114 0.000 1.067 170 M CA 1.237 56.499 55.300 -0.063 0.000 1.116 170 M CB -0.472 32.086 32.600 -0.069 0.000 1.348 170 M HN -0.116 nan 8.290 nan 0.000 0.407 171 V N 0.961 120.776 119.914 -0.164 0.000 2.332 171 V HA -0.325 3.795 4.120 -0.001 0.000 0.248 171 V C 2.734 178.811 176.094 -0.029 0.000 1.055 171 V CA 1.614 63.839 62.300 -0.125 0.000 1.038 171 V CB -0.802 30.938 31.823 -0.140 0.000 0.651 171 V HN 0.480 nan 8.190 nan 0.000 0.450 172 M N -0.204 119.392 119.600 -0.007 0.000 2.149 172 M HA -0.163 4.317 4.480 -0.001 0.000 0.261 172 M C 2.076 178.371 176.300 -0.008 0.000 1.064 172 M CA 1.638 56.942 55.300 0.007 0.000 1.102 172 M CB -1.225 31.385 32.600 0.017 0.000 1.369 172 M HN 0.484 nan 8.290 nan 0.000 0.408 173 N N -0.113 118.570 118.700 -0.030 0.000 2.148 173 N HA -0.109 4.631 4.740 -0.001 0.000 0.186 173 N C 1.732 177.206 175.510 -0.059 0.000 1.031 173 N CA 0.943 53.964 53.050 -0.048 0.000 0.848 173 N CB -0.060 38.386 38.487 -0.067 0.000 1.005 173 N HN 0.376 nan 8.380 nan 0.000 0.427 174 K N 0.750 121.109 120.400 -0.068 0.000 1.965 174 K HA -0.054 4.265 4.320 -0.001 0.000 0.214 174 K C 1.871 178.457 176.600 -0.023 0.000 1.042 174 K CA 1.750 57.995 56.287 -0.070 0.000 0.950 174 K CB -0.209 32.244 32.500 -0.079 0.000 0.733 174 K HN 0.015 nan 8.250 nan 0.000 0.441 175 T N -0.079 114.496 114.554 0.035 0.000 2.821 175 T HA -0.071 4.279 4.350 -0.001 0.000 0.267 175 T C 1.801 176.624 174.700 0.204 0.000 1.046 175 T CA 1.200 63.385 62.100 0.141 0.000 1.139 175 T CB -0.493 68.499 68.868 0.208 0.000 0.871 175 T HN 0.547 nan 8.240 nan 0.000 0.454 176 G N 0.974 109.849 108.800 0.125 0.000 2.443 176 G HA2 0.013 3.973 3.960 -0.001 0.000 0.219 176 G HA3 0.013 3.973 3.960 -0.001 0.000 0.219 176 G C 1.666 176.610 174.900 0.074 0.000 1.131 176 G CA 0.801 45.978 45.100 0.129 0.000 0.775 176 G HN 0.557 nan 8.290 nan 0.000 0.547 177 G N 0.992 109.789 108.800 -0.005 0.000 2.491 177 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.218 177 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.218 177 G C 1.654 176.485 174.900 -0.115 0.000 1.180 177 G CA 0.983 46.039 45.100 -0.073 0.000 0.774 177 G HN 0.345 nan 8.290 nan 0.000 0.562 178 L N -0.650 120.467 121.223 -0.177 0.000 2.156 178 L HA 0.280 4.620 4.340 -0.001 0.000 0.208 178 L C 2.528 179.191 176.870 -0.346 0.000 1.095 178 L CA 0.915 55.580 54.840 -0.292 0.000 0.770 178 L CB -0.553 41.275 42.059 -0.385 0.000 0.914 178 L HN 0.189 nan 8.230 nan 0.000 0.439 179 F N -0.388 119.497 119.950 -0.110 0.000 2.113 179 F HA -0.135 4.391 4.527 -0.001 0.000 0.297 179 F C 2.604 178.359 175.800 -0.075 0.000 1.103 179 F CA 1.236 59.171 58.000 -0.109 0.000 1.248 179 F CB -0.490 38.433 39.000 -0.129 0.000 0.999 179 F HN -0.039 nan 8.300 nan 0.000 0.475 180 R N -0.311 120.248 120.500 0.099 0.000 2.092 180 R HA -0.147 4.193 4.340 -0.001 0.000 0.231 180 R C 2.131 178.434 176.300 0.005 0.000 1.119 180 R CA 1.119 57.247 56.100 0.046 0.000 0.970 180 R CB -0.847 29.464 30.300 0.020 0.000 0.864 180 R HN 0.227 nan 8.270 nan 0.000 0.440 181 L N 0.923 122.122 121.223 -0.041 0.000 1.989 181 L HA -0.195 4.145 4.340 -0.001 0.000 0.211 181 L C 1.906 178.763 176.870 -0.022 0.000 1.071 181 L CA 2.043 56.851 54.840 -0.054 0.000 0.749 181 L CB -0.904 41.088 42.059 -0.111 0.000 0.890 181 L HN 0.081 nan 8.230 nan 0.000 0.431 182 T N -0.095 114.438 114.554 -0.034 0.000 2.652 182 T HA -0.227 4.122 4.350 -0.001 0.000 0.267 182 T C 1.841 176.555 174.700 0.022 0.000 1.039 182 T CA 1.886 63.979 62.100 -0.012 0.000 1.153 182 T CB -0.562 68.289 68.868 -0.029 0.000 0.863 182 T HN 0.354 nan 8.240 nan 0.000 0.428 183 L N 1.013 122.262 121.223 0.044 0.000 2.046 183 L HA -0.058 4.281 4.340 -0.001 0.000 0.208 183 L C 2.528 179.424 176.870 0.043 0.000 1.077 183 L CA 1.725 56.600 54.840 0.058 0.000 0.747 183 L CB -0.316 41.794 42.059 0.085 0.000 0.896 183 L HN 0.087 nan 8.230 nan 0.000 0.432 184 R N -0.899 119.620 120.500 0.032 0.000 2.115 184 R HA -0.075 4.265 4.340 -0.001 0.000 0.230 184 R C 2.265 178.579 176.300 0.024 0.000 1.111 184 R CA 1.416 57.532 56.100 0.026 0.000 0.976 184 R CB -0.457 29.852 30.300 0.015 0.000 0.870 184 R HN 0.385 nan 8.270 nan 0.000 0.445 185 L N 0.207 121.445 121.223 0.024 0.000 2.046 185 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 185 L C 2.511 179.397 176.870 0.027 0.000 1.077 185 L CA 1.462 56.317 54.840 0.026 0.000 0.747 185 L CB -0.308 41.770 42.059 0.032 0.000 0.896 185 L HN 0.237 nan 8.230 nan 0.000 0.432 186 M N -0.902 118.715 119.600 0.028 0.000 2.132 186 M HA -0.190 4.290 4.480 -0.001 0.000 0.263 186 M C 2.112 178.429 176.300 0.028 0.000 1.065 186 M CA 1.632 56.949 55.300 0.028 0.000 1.122 186 M CB -0.386 32.233 32.600 0.031 0.000 1.365 186 M HN 0.189 nan 8.290 nan 0.000 0.411 187 E N 0.528 120.747 120.200 0.032 0.000 2.110 187 E HA -0.161 4.189 4.350 -0.001 0.000 0.193 187 E C 2.095 178.711 176.600 0.028 0.000 0.988 187 E CA 1.265 57.684 56.400 0.032 0.000 0.804 187 E CB -0.147 29.576 29.700 0.038 0.000 0.745 187 E HN 0.512 nan 8.360 nan 0.000 0.458 188 A N 0.825 123.661 122.820 0.026 0.000 1.969 188 A HA -0.093 4.227 4.320 -0.001 0.000 0.218 188 A C 2.072 179.672 177.584 0.026 0.000 1.169 188 A CA 0.880 52.932 52.037 0.025 0.000 0.635 188 A CB -0.295 18.719 19.000 0.023 0.000 0.810 188 A HN 0.128 nan 8.150 nan 0.000 0.445 189 L N -0.473 120.765 121.223 0.025 0.000 2.446 189 L HA 0.061 4.400 4.340 -0.001 0.000 0.219 189 L C 1.379 178.261 176.870 0.021 0.000 1.116 189 L CA 0.168 55.023 54.840 0.025 0.000 0.844 189 L CB -0.096 41.978 42.059 0.025 0.000 0.970 189 L HN 0.344 nan 8.230 nan 0.000 0.457 190 S N 1.756 117.468 115.700 0.020 0.000 2.546 190 S HA 0.064 4.533 4.470 -0.001 0.000 0.290 190 S C -1.067 173.541 174.600 0.014 0.000 1.262 190 S CA -1.099 57.111 58.200 0.016 0.000 1.083 190 S CB 0.558 63.767 63.200 0.016 0.000 0.859 190 S HN 0.089 nan 8.310 nan 0.000 0.495 191 P HA 0.116 nan 4.420 nan 0.000 0.245 191 P C -0.209 177.094 177.300 0.005 0.000 1.212 191 P CA -0.026 63.079 63.100 0.009 0.000 0.774 191 P CB 0.114 31.818 31.700 0.008 0.000 0.999 192 S N -0.456 115.247 115.700 0.004 0.000 2.654 192 S HA 0.396 4.866 4.470 -0.001 0.000 0.283 192 S C 0.277 174.876 174.600 -0.001 0.000 1.180 192 S CA -0.382 57.817 58.200 -0.000 0.000 1.021 192 S CB 1.522 64.720 63.200 -0.003 0.000 1.018 192 S HN 0.062 nan 8.310 nan 0.000 0.532 198 S N -0.948 114.895 115.700 0.237 0.000 2.617 198 S HA 0.460 4.930 4.470 -0.001 0.000 0.283 198 S C 0.527 175.182 174.600 0.092 0.000 1.189 198 S CA -0.839 57.442 58.200 0.134 0.000 1.036 198 S CB 0.304 63.539 63.200 0.058 0.000 1.014 198 S HN 0.535 nan 8.310 nan 0.000 0.522 199 L N 3.998 125.284 121.223 0.105 0.000 2.611 199 L HA 0.148 4.488 4.340 -0.001 0.000 0.229 199 L C 1.653 178.596 176.870 0.120 0.000 1.137 199 L CA -0.013 54.896 54.840 0.116 0.000 0.901 199 L CB -0.024 42.116 42.059 0.135 0.000 1.098 199 L HN 0.542 nan 8.230 nan 0.000 0.456 200 V N 0.908 120.859 119.914 0.062 0.000 2.287 200 V HA -0.186 3.934 4.120 -0.001 0.000 0.248 200 V C -0.141 175.965 176.094 0.020 0.000 1.053 200 V CA 2.029 64.355 62.300 0.042 0.000 1.027 200 V CB -1.327 30.511 31.823 0.024 0.000 0.646 200 V HN 0.366 nan 8.190 nan 0.000 0.447 201 P HA -0.200 nan 4.420 nan 0.000 0.215 201 P C 1.747 179.043 177.300 -0.006 0.000 1.153 201 P CA 1.579 64.669 63.100 -0.017 0.000 0.853 201 P CB -0.151 31.523 31.700 -0.044 0.000 0.788 202 F N -0.107 119.788 119.950 -0.092 0.000 2.102 202 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 202 F C 2.005 177.748 175.800 -0.096 0.000 1.105 202 F CA 1.290 59.239 58.000 -0.085 0.000 1.239 202 F CB -0.941 38.017 39.000 -0.069 0.000 0.991 202 F HN -0.254 nan 8.300 nan 0.000 0.474 203 I N 1.104 121.584 120.570 -0.149 0.000 2.361 203 I HA -0.292 3.878 4.170 -0.001 0.000 0.251 203 I C 2.026 177.964 176.117 -0.299 0.000 1.133 203 I CA 1.564 62.705 61.300 -0.266 0.000 1.413 203 I CB -0.910 37.099 38.000 0.015 0.000 1.073 203 I HN 0.237 nan 8.210 nan 0.000 0.424 204 N N -0.386 118.213 118.700 -0.168 0.000 2.120 204 N HA -0.207 4.533 4.740 -0.001 0.000 0.188 204 N C 1.775 177.168 175.510 -0.194 0.000 1.024 204 N CA 1.086 54.060 53.050 -0.128 0.000 0.852 204 N CB -0.147 38.303 38.487 -0.062 0.000 1.003 204 N HN 0.219 nan 8.380 nan 0.000 0.424 205 L N 0.822 121.894 121.223 -0.251 0.000 2.141 205 L HA -0.005 4.334 4.340 -0.001 0.000 0.209 205 L C 1.865 178.525 176.870 -0.349 0.000 1.094 205 L CA 1.085 55.776 54.840 -0.248 0.000 0.763 205 L CB -0.442 41.484 42.059 -0.221 0.000 0.908 205 L HN 0.161 nan 8.230 nan 0.000 0.437 206 L N -0.316 120.560 121.223 -0.579 0.000 2.046 206 L HA -0.008 4.332 4.340 -0.001 0.000 0.208 206 L C 2.342 178.892 176.870 -0.534 0.000 1.077 206 L CA 2.039 56.500 54.840 -0.632 0.000 0.747 206 L CB -1.310 40.214 42.059 -0.892 0.000 0.896 206 L HN 0.297 nan 8.230 nan 0.000 0.432 207 G N -0.225 108.223 108.800 -0.587 0.000 2.446 207 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.217 207 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.217 207 G C 1.634 176.495 174.900 -0.066 0.000 1.168 207 G CA 1.295 46.172 45.100 -0.372 0.000 0.771 207 G HN 0.468 nan 8.290 nan 0.000 0.551 208 I N 0.400 120.931 120.570 -0.065 0.000 2.226 208 I HA -0.143 4.026 4.170 -0.001 0.000 0.245 208 I C 2.688 178.815 176.117 0.016 0.000 1.100 208 I CA 0.794 62.108 61.300 0.023 0.000 1.374 208 I CB -0.193 37.829 38.000 0.035 0.000 1.057 208 I HN 0.150 nan 8.210 nan 0.000 0.413 209 I N -0.472 120.068 120.570 -0.051 0.000 2.226 209 I HA -0.352 3.818 4.170 -0.001 0.000 0.245 209 I C 2.563 178.680 176.117 -0.001 0.000 1.100 209 I CA 1.569 62.836 61.300 -0.056 0.000 1.374 209 I CB -0.404 37.535 38.000 -0.102 0.000 1.057 209 I HN 0.186 nan 8.210 nan 0.000 0.413 210 Y N 1.374 121.603 120.300 -0.118 0.000 2.097 210 Y HA -0.371 4.178 4.550 -0.000 0.000 0.282 210 Y C 2.735 178.655 175.900 0.033 0.000 1.152 210 Y CA 2.188 60.258 58.100 -0.050 0.000 1.136 210 Y CB -0.406 38.009 38.460 -0.074 0.000 0.975 210 Y HN 0.140 nan 8.280 nan 0.000 0.498 211 Q N 0.464 120.352 119.800 0.147 0.000 2.050 211 Q HA -0.166 4.174 4.340 -0.001 0.000 0.202 211 Q C 2.124 178.188 176.000 0.107 0.000 0.980 211 Q CA 2.353 58.232 55.803 0.127 0.000 0.840 211 Q CB -0.612 28.233 28.738 0.178 0.000 0.898 211 Q HN 0.663 nan 8.270 nan 0.000 0.424 212 I N -0.313 120.301 120.570 0.074 0.000 2.394 212 I HA -0.229 3.941 4.170 -0.001 0.000 0.251 212 I C 2.546 178.659 176.117 -0.005 0.000 1.136 212 I CA 1.097 62.389 61.300 -0.013 0.000 1.425 212 I CB -0.303 37.514 38.000 -0.304 0.000 1.079 212 I HN 0.197 nan 8.210 nan 0.000 0.425 213 R N 1.107 121.580 120.500 -0.045 0.000 2.092 213 R HA -0.231 4.109 4.340 -0.001 0.000 0.231 213 R C 2.017 178.318 176.300 0.002 0.000 1.119 213 R CA 2.105 58.190 56.100 -0.024 0.000 0.970 213 R CB -0.227 30.018 30.300 -0.092 0.000 0.864 213 R HN 0.334 nan 8.270 nan 0.000 0.440 214 D N 0.285 120.629 120.400 -0.093 0.000 2.144 214 D HA -0.183 4.456 4.640 -0.001 0.000 0.199 214 D C 1.101 177.420 176.300 0.033 0.000 0.984 214 D CA 1.733 55.688 54.000 -0.074 0.000 0.834 214 D CB -0.127 40.599 40.800 -0.124 0.000 0.955 214 D HN 0.218 nan 8.370 nan 0.000 0.465 215 D N -1.158 119.298 120.400 0.093 0.000 2.123 215 D HA -0.127 4.513 4.640 -0.001 0.000 0.200 215 D C 1.665 178.038 176.300 0.123 0.000 0.976 215 D CA 0.739 54.817 54.000 0.131 0.000 0.831 215 D CB -0.648 40.279 40.800 0.211 0.000 0.974 215 D HN 0.340 nan 8.370 nan 0.000 0.469 216 Y N 1.523 121.838 120.300 0.025 0.000 2.089 216 Y HA -0.155 4.395 4.550 -0.000 0.000 0.282 216 Y C 2.115 178.025 175.900 0.016 0.000 1.139 216 Y CA 1.463 59.573 58.100 0.018 0.000 1.123 216 Y CB -0.498 37.955 38.460 -0.011 0.000 0.980 216 Y HN -0.106 nan 8.280 nan 0.000 0.493 217 L N 0.540 121.781 121.223 0.031 0.000 2.083 217 L HA -0.275 4.065 4.340 -0.001 0.000 0.209 217 L C 2.522 179.357 176.870 -0.058 0.000 1.083 217 L CA 1.578 56.389 54.840 -0.048 0.000 0.752 217 L CB -0.804 41.289 42.059 0.056 0.000 0.899 217 L HN 0.425 nan 8.230 nan 0.000 0.433 218 N N 0.538 119.225 118.700 -0.021 0.000 2.192 218 N HA -0.208 4.532 4.740 -0.001 0.000 0.188 218 N C 1.769 177.268 175.510 -0.019 0.000 1.013 218 N CA 1.413 54.460 53.050 -0.004 0.000 0.863 218 N CB 0.123 38.611 38.487 0.003 0.000 0.990 218 N HN 0.361 nan 8.380 nan 0.000 0.430 219 L N -0.155 121.023 121.223 -0.075 0.000 2.221 219 L HA 0.037 4.377 4.340 -0.001 0.000 0.202 219 L C 2.395 179.231 176.870 -0.056 0.000 1.074 219 L CA 0.407 55.207 54.840 -0.066 0.000 0.795 219 L CB -0.353 41.645 42.059 -0.101 0.000 0.960 219 L HN -0.062 nan 8.230 nan 0.000 0.458 220 K N 0.728 120.984 120.400 -0.240 0.000 2.097 220 K HA -0.159 4.160 4.320 -0.001 0.000 0.206 220 K C 1.554 178.117 176.600 -0.062 0.000 1.049 220 K CA 1.335 57.480 56.287 -0.238 0.000 0.933 220 K CB -0.189 32.000 32.500 -0.518 0.000 0.717 220 K HN 0.116 nan 8.250 nan 0.000 0.442 221 D N -0.876 119.517 120.400 -0.011 0.000 2.263 221 D HA -0.134 4.506 4.640 -0.001 0.000 0.208 221 D C 1.358 177.731 176.300 0.122 0.000 0.971 221 D CA 0.686 54.721 54.000 0.058 0.000 0.867 221 D CB -0.037 40.813 40.800 0.084 0.000 0.929 221 D HN 0.183 nan 8.370 nan 0.000 0.492 222 F N 0.897 120.831 119.950 -0.027 0.000 2.220 222 F HA 0.089 4.615 4.527 -0.001 0.000 0.290 222 F C 1.404 177.185 175.800 -0.032 0.000 1.080 222 F CA 0.367 58.356 58.000 -0.018 0.000 1.318 222 F CB -0.009 38.984 39.000 -0.011 0.000 1.063 222 F HN -0.205 nan 8.300 nan 0.000 0.498 231 A N 1.200 123.939 122.820 -0.135 0.000 2.610 231 A HA -0.253 4.067 4.320 -0.001 0.000 0.299 231 A C 1.391 178.860 177.584 -0.190 0.000 1.487 231 A CA 1.084 52.928 52.037 -0.321 0.000 0.743 231 A CB -1.727 16.804 19.000 -0.782 0.000 1.070 231 A HN 0.475 nan 8.150 nan 0.000 0.439 232 E N -0.114 120.061 120.200 -0.043 0.000 2.267 232 E HA -0.203 4.147 4.350 -0.001 0.000 0.197 232 E C 1.123 177.705 176.600 -0.030 0.000 0.998 232 E CA 1.299 57.688 56.400 -0.019 0.000 0.830 232 E CB -0.100 29.600 29.700 0.000 0.000 0.751 232 E HN 0.819 nan 8.360 nan 0.000 0.491 233 D N 0.706 121.086 120.400 -0.033 0.000 2.182 233 D HA -0.126 4.514 4.640 -0.001 0.000 0.201 233 D C 1.977 178.263 176.300 -0.023 0.000 0.986 233 D CA 0.615 54.610 54.000 -0.010 0.000 0.847 233 D CB -0.153 40.651 40.800 0.007 0.000 0.942 233 D HN 0.264 nan 8.370 nan 0.000 0.467 234 I N 0.576 121.107 120.570 -0.066 0.000 2.202 234 I HA -0.218 3.952 4.170 -0.001 0.000 0.242 234 I C 2.164 178.254 176.117 -0.045 0.000 1.091 234 I CA 1.046 62.306 61.300 -0.068 0.000 1.368 234 I CB -0.532 37.395 38.000 -0.121 0.000 1.058 234 I HN -0.019 nan 8.210 nan 0.000 0.410 235 T N -0.005 114.521 114.554 -0.047 0.000 2.788 235 T HA -0.234 4.116 4.350 -0.001 0.000 0.268 235 T C 1.806 176.502 174.700 -0.007 0.000 1.044 235 T CA 1.426 63.513 62.100 -0.022 0.000 1.139 235 T CB -0.251 68.612 68.868 -0.010 0.000 0.867 235 T HN 0.395 nan 8.240 nan 0.000 0.454 236 E N 0.315 120.514 120.200 -0.002 0.000 2.150 236 E HA -0.019 4.331 4.350 -0.001 0.000 0.193 236 E C 1.570 178.178 176.600 0.014 0.000 0.985 236 E CA 0.682 57.089 56.400 0.010 0.000 0.814 236 E CB -0.185 29.527 29.700 0.020 0.000 0.752 236 E HN 0.562 nan 8.360 nan 0.000 0.466 237 G N 1.912 110.718 108.800 0.011 0.000 2.132 237 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.234 237 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.234 237 G C 0.153 175.080 174.900 0.046 0.000 0.989 237 G CA 0.427 45.537 45.100 0.016 0.000 0.676 237 G HN 0.294 nan 8.290 nan 0.000 0.522 238 K N 0.466 120.902 120.400 0.060 0.000 2.436 238 K HA 0.266 4.586 4.320 -0.001 0.000 0.275 238 K C 0.661 177.339 176.600 0.131 0.000 0.999 238 K CA -0.593 55.758 56.287 0.107 0.000 0.980 238 K CB 0.045 32.609 32.500 0.106 0.000 0.919 238 K HN 0.030 nan 8.250 nan 0.000 0.484 239 L N 5.259 126.605 121.223 0.205 0.000 2.391 239 L HA 0.037 4.377 4.340 -0.001 0.000 0.249 239 L C 0.634 177.660 176.870 0.259 0.000 1.308 239 L CA 0.411 55.369 54.840 0.198 0.000 1.209 239 L CB -1.118 41.093 42.059 0.254 0.000 1.401 239 L HN 0.680 nan 8.230 nan 0.000 0.416 240 S N -0.018 115.787 115.700 0.175 0.000 2.608 240 S HA 0.089 4.558 4.470 -0.001 0.000 0.261 240 S C 1.241 175.854 174.600 0.021 0.000 1.314 240 S CA -0.370 57.954 58.200 0.208 0.000 0.992 240 S CB 0.727 64.008 63.200 0.135 0.000 0.935 240 S HN 0.389 nan 8.310 nan 0.000 0.564 241 F N 2.463 122.266 119.950 -0.246 0.000 2.095 241 F HA 0.070 4.596 4.527 -0.001 0.000 0.298 241 F C -1.067 174.565 175.800 -0.279 0.000 1.104 241 F CA 1.462 59.088 58.000 -0.623 0.000 1.232 241 F CB -1.372 37.295 39.000 -0.555 0.000 0.987 241 F HN 0.475 nan 8.300 nan 0.000 0.475 242 P HA -0.181 nan 4.420 nan 0.000 0.217 242 P C 2.041 179.300 177.300 -0.069 0.000 1.150 242 P CA 1.410 64.527 63.100 0.028 0.000 0.832 242 P CB -0.065 31.690 31.700 0.092 0.000 0.787 243 I N -1.109 119.413 120.570 -0.079 0.000 2.315 243 I HA -0.135 4.035 4.170 -0.001 0.000 0.248 243 I C 2.218 178.244 176.117 -0.152 0.000 1.117 243 I CA 1.361 62.610 61.300 -0.085 0.000 1.404 243 I CB -1.199 36.775 38.000 -0.043 0.000 1.071 243 I HN -0.140 nan 8.210 nan 0.000 0.419 244 V N 0.680 120.451 119.914 -0.239 0.000 2.343 244 V HA -0.289 3.831 4.120 -0.001 0.000 0.247 244 V C 2.603 178.480 176.094 -0.363 0.000 1.051 244 V CA 1.911 64.023 62.300 -0.313 0.000 1.036 244 V CB -0.958 30.601 31.823 -0.440 0.000 0.654 244 V HN 0.497 nan 8.190 nan 0.000 0.451 245 H N 0.778 119.530 119.070 -0.529 0.000 2.293 245 H HA -0.164 4.392 4.556 -0.001 0.000 0.300 245 H C 2.282 177.437 175.328 -0.288 0.000 1.082 245 H CA 2.030 57.761 56.048 -0.528 0.000 1.308 245 H CB -0.037 29.315 29.762 -0.684 0.000 1.375 245 H HN 0.366 nan 8.280 nan 0.000 0.495 246 A N 1.430 124.090 122.820 -0.268 0.000 1.892 246 A HA -0.165 4.155 4.320 -0.001 0.000 0.218 246 A C 2.875 180.418 177.584 -0.068 0.000 1.188 246 A CA 1.831 53.770 52.037 -0.163 0.000 0.631 246 A CB -0.979 17.984 19.000 -0.062 0.000 0.822 246 A HN 0.460 nan 8.150 nan 0.000 0.447 247 L N -0.603 120.574 121.223 -0.077 0.000 2.109 247 L HA -0.127 4.213 4.340 -0.001 0.000 0.207 247 L C 2.208 179.108 176.870 0.050 0.000 1.086 247 L CA 1.053 55.924 54.840 0.052 0.000 0.760 247 L CB -0.545 41.495 42.059 -0.031 0.000 0.910 247 L HN 0.405 nan 8.230 nan 0.000 0.437 248 N N -0.400 118.232 118.700 -0.114 0.000 2.354 248 N HA -0.132 4.608 4.740 -0.001 0.000 0.179 248 N C 1.761 177.175 175.510 -0.160 0.000 1.021 248 N CA 0.967 53.927 53.050 -0.150 0.000 0.887 248 N CB 0.047 38.414 38.487 -0.201 0.000 0.974 248 N HN 0.226 nan 8.380 nan 0.000 0.437 249 F N 2.512 122.229 119.950 -0.390 0.000 2.074 249 F HA -0.161 4.365 4.527 -0.001 0.000 0.293 249 F C 2.690 178.370 175.800 -0.200 0.000 1.116 249 F CA 1.780 59.559 58.000 -0.368 0.000 1.212 249 F CB -0.841 37.830 39.000 -0.550 0.000 0.998 249 F HN -0.011 nan 8.300 nan 0.000 0.471 250 T N -1.448 113.116 114.554 0.017 0.000 2.833 250 T HA -0.250 4.100 4.350 -0.001 0.000 0.269 250 T C 1.983 176.563 174.700 -0.199 0.000 1.054 250 T CA 1.633 63.703 62.100 -0.051 0.000 1.135 250 T CB -0.607 68.352 68.868 0.151 0.000 0.869 250 T HN 0.416 nan 8.240 nan 0.000 0.466 251 K N 0.861 121.111 120.400 -0.250 0.000 2.001 251 K HA -0.066 4.254 4.320 -0.001 0.000 0.208 251 K C 2.490 178.924 176.600 -0.277 0.000 1.048 251 K CA 1.587 57.642 56.287 -0.387 0.000 0.932 251 K CB -0.677 31.603 32.500 -0.368 0.000 0.715 251 K HN 0.236 nan 8.250 nan 0.000 0.437 252 T N 0.971 115.373 114.554 -0.252 0.000 2.759 252 T HA -0.078 4.271 4.350 -0.001 0.000 0.269 252 T C 0.705 175.254 174.700 -0.253 0.000 1.042 252 T CA 1.384 63.347 62.100 -0.229 0.000 1.140 252 T CB -0.026 68.715 68.868 -0.212 0.000 0.864 252 T HN 0.236 nan 8.240 nan 0.000 0.455 253 K N 0.922 121.114 120.400 -0.347 0.000 3.101 253 K HA 0.333 4.653 4.320 -0.001 0.000 0.229 253 K C 1.026 177.486 176.600 -0.233 0.000 1.232 253 K CA -0.154 55.939 56.287 -0.324 0.000 1.210 253 K CB 0.164 32.359 32.500 -0.507 0.000 1.284 253 K HN 0.291 nan 8.250 nan 0.000 0.448 254 G N 1.762 110.448 108.800 -0.190 0.000 2.475 254 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.321 254 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.321 254 G C 0.138 174.967 174.900 -0.118 0.000 0.922 254 G CA 0.491 45.504 45.100 -0.145 0.000 0.843 254 G HN 0.562 nan 8.290 nan 0.000 0.511 255 Q N -0.107 119.616 119.800 -0.128 0.000 3.254 255 Q HA 0.212 4.552 4.340 -0.001 0.000 0.315 255 Q C 1.889 177.881 176.000 -0.015 0.000 1.405 255 Q CA 0.230 55.996 55.803 -0.062 0.000 0.966 255 Q CB -0.055 28.654 28.738 -0.047 0.000 1.706 255 Q HN 0.418 nan 8.270 nan 0.000 0.525 256 T N 0.954 115.491 114.554 -0.028 0.000 2.594 256 T HA -0.283 4.067 4.350 -0.001 0.000 0.266 256 T C 1.602 176.337 174.700 0.058 0.000 1.070 256 T CA 2.066 64.169 62.100 0.006 0.000 1.166 256 T CB 0.009 68.871 68.868 -0.010 0.000 0.862 256 T HN 0.469 nan 8.240 nan 0.000 0.436 257 E N 0.509 120.732 120.200 0.038 0.000 2.150 257 E HA -0.109 4.240 4.350 -0.001 0.000 0.193 257 E C 2.254 178.886 176.600 0.054 0.000 0.985 257 E CA 1.182 57.606 56.400 0.041 0.000 0.814 257 E CB -0.193 29.522 29.700 0.026 0.000 0.752 257 E HN 0.427 nan 8.360 nan 0.000 0.466 258 Q N -1.164 118.676 119.800 0.067 0.000 2.083 258 Q HA -0.086 4.254 4.340 -0.001 0.000 0.198 258 Q C 1.949 178.002 176.000 0.089 0.000 0.969 258 Q CA 1.738 57.586 55.803 0.076 0.000 0.838 258 Q CB -0.597 28.197 28.738 0.094 0.000 0.900 258 Q HN 0.491 nan 8.270 nan 0.000 0.436 259 H N 0.756 119.825 119.070 -0.002 0.000 2.319 259 H HA -0.079 4.477 4.556 -0.001 0.000 0.299 259 H C 1.315 176.635 175.328 -0.014 0.000 1.092 259 H CA 1.916 57.955 56.048 -0.015 0.000 1.302 259 H CB 0.042 29.784 29.762 -0.032 0.000 1.373 259 H HN 0.192 nan 8.280 nan 0.000 0.497 260 N N 0.190 118.920 118.700 0.051 0.000 2.244 260 N HA -0.120 4.620 4.740 -0.001 0.000 0.183 260 N C 1.875 177.359 175.510 -0.043 0.000 1.016 260 N CA 1.133 54.171 53.050 -0.021 0.000 0.866 260 N CB -0.277 38.229 38.487 0.031 0.000 0.980 260 N HN 0.449 nan 8.380 nan 0.000 0.430 261 E N 1.158 121.349 120.200 -0.014 0.000 2.077 261 E HA 0.003 4.353 4.350 -0.001 0.000 0.193 261 E C 1.914 178.492 176.600 -0.037 0.000 0.989 261 E CA 0.690 57.082 56.400 -0.014 0.000 0.800 261 E CB -0.300 29.405 29.700 0.009 0.000 0.746 261 E HN 0.325 nan 8.360 nan 0.000 0.452 262 I N 0.132 120.667 120.570 -0.058 0.000 2.163 262 I HA -0.317 3.852 4.170 -0.001 0.000 0.243 262 I C 2.311 178.367 176.117 -0.101 0.000 1.085 262 I CA 1.067 62.321 61.300 -0.077 0.000 1.347 262 I CB -0.312 37.627 38.000 -0.103 0.000 1.044 262 I HN 0.156 nan 8.210 nan 0.000 0.408 263 L N 0.049 121.178 121.223 -0.157 0.000 2.042 263 L HA -0.221 4.118 4.340 -0.001 0.000 0.210 263 L C 2.774 179.599 176.870 -0.075 0.000 1.076 263 L CA 1.472 56.231 54.840 -0.135 0.000 0.749 263 L CB -0.605 41.348 42.059 -0.176 0.000 0.893 263 L HN 0.188 nan 8.230 nan 0.000 0.432 264 R N -0.007 120.458 120.500 -0.058 0.000 2.096 264 R HA -0.131 4.208 4.340 -0.001 0.000 0.235 264 R C 2.241 178.523 176.300 -0.029 0.000 1.127 264 R CA 1.336 57.415 56.100 -0.035 0.000 0.968 264 R CB -0.344 29.942 30.300 -0.023 0.000 0.861 264 R HN 0.348 nan 8.270 nan 0.000 0.440 265 I N 0.562 121.114 120.570 -0.030 0.000 2.286 265 I HA -0.237 3.933 4.170 -0.001 0.000 0.245 265 I C 2.127 178.228 176.117 -0.027 0.000 1.104 265 I CA 1.036 62.322 61.300 -0.023 0.000 1.397 265 I CB -0.185 37.804 38.000 -0.018 0.000 1.072 265 I HN 0.117 nan 8.210 nan 0.000 0.417 266 L N 0.285 121.487 121.223 -0.034 0.000 2.042 266 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 266 L C 2.418 179.274 176.870 -0.024 0.000 1.076 266 L CA 1.414 56.236 54.840 -0.029 0.000 0.749 266 L CB -0.486 41.554 42.059 -0.031 0.000 0.893 266 L HN 0.280 nan 8.230 nan 0.000 0.432 267 L N -0.678 120.528 121.223 -0.029 0.000 2.376 267 L HA -0.159 4.180 4.340 -0.001 0.000 0.219 267 L C 2.324 179.180 176.870 -0.024 0.000 1.133 267 L CA 0.488 55.312 54.840 -0.027 0.000 0.816 267 L CB -0.260 41.780 42.059 -0.031 0.000 0.933 267 L HN 0.309 nan 8.230 nan 0.000 0.449 268 L N -0.587 120.624 121.223 -0.021 0.000 2.201 268 L HA -0.068 4.272 4.340 -0.001 0.000 0.212 268 L C 0.768 177.629 176.870 -0.014 0.000 1.105 268 L CA 0.156 54.986 54.840 -0.016 0.000 0.775 268 L CB -0.144 41.908 42.059 -0.012 0.000 0.913 268 L HN 0.286 nan 8.230 nan 0.000 0.440 269 R N 0.320 120.811 120.500 -0.015 0.000 3.422 269 R HA -0.152 4.188 4.340 -0.001 0.000 0.267 269 R C 0.287 176.583 176.300 -0.006 0.000 1.074 269 R CA 0.797 56.891 56.100 -0.011 0.000 0.718 269 R CB -3.033 27.261 30.300 -0.010 0.000 1.157 269 R HN 0.274 nan 8.270 nan 0.000 0.440 270 T N -1.490 113.058 114.554 -0.009 0.000 2.904 270 T HA 0.363 4.713 4.350 -0.001 0.000 0.290 270 T C 1.084 175.784 174.700 -0.001 0.000 1.018 270 T CA 0.104 62.203 62.100 -0.003 0.000 1.075 270 T CB 0.975 69.842 68.868 -0.003 0.000 0.986 270 T HN 0.252 nan 8.240 nan 0.000 0.523 271 S N 2.233 117.941 115.700 0.013 0.000 2.539 271 S HA 0.144 4.614 4.470 -0.001 0.000 0.221 271 S C 0.364 174.983 174.600 0.032 0.000 0.987 271 S CA -0.417 57.800 58.200 0.028 0.000 0.929 271 S CB 0.076 63.303 63.200 0.045 0.000 0.832 271 S HN 0.794 nan 8.310 nan 0.000 0.492 272 D N 2.398 122.812 120.400 0.024 0.000 2.349 272 D HA 0.009 4.649 4.640 -0.001 0.000 0.266 272 D C 1.091 177.427 176.300 0.061 0.000 1.293 272 D CA 0.154 54.175 54.000 0.034 0.000 0.926 272 D CB 0.792 41.607 40.800 0.025 0.000 1.090 272 D HN 0.038 nan 8.370 nan 0.000 0.502 273 K N 3.555 124.010 120.400 0.092 0.000 2.113 273 K HA -0.222 4.098 4.320 -0.001 0.000 0.208 273 K C 0.900 177.599 176.600 0.164 0.000 1.047 273 K CA 1.827 58.226 56.287 0.187 0.000 0.928 273 K CB 0.128 32.696 32.500 0.114 0.000 0.716 273 K HN 0.335 nan 8.250 nan 0.000 0.446 274 D N -0.395 120.056 120.400 0.084 0.000 2.149 274 D HA -0.006 4.634 4.640 -0.001 0.000 0.201 274 D C 1.665 178.006 176.300 0.069 0.000 0.972 274 D CA 1.250 55.289 54.000 0.065 0.000 0.835 274 D CB 0.095 40.915 40.800 0.034 0.000 0.966 274 D HN 0.256 nan 8.370 nan 0.000 0.476 275 I N 0.500 121.103 120.570 0.056 0.000 2.286 275 I HA -0.188 3.982 4.170 -0.001 0.000 0.245 275 I C 2.017 178.160 176.117 0.044 0.000 1.104 275 I CA 0.918 62.242 61.300 0.039 0.000 1.397 275 I CB -0.135 37.878 38.000 0.020 0.000 1.072 275 I HN -0.070 nan 8.210 nan 0.000 0.417 276 K N 1.035 121.465 120.400 0.049 0.000 2.026 276 K HA -0.127 4.193 4.320 -0.001 0.000 0.208 276 K C 2.102 178.770 176.600 0.113 0.000 1.048 276 K CA 1.324 57.618 56.287 0.013 0.000 0.929 276 K CB -0.244 32.184 32.500 -0.120 0.000 0.713 276 K HN 0.242 nan 8.250 nan 0.000 0.439 277 L N 1.206 122.568 121.223 0.233 0.000 2.131 277 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 277 L C 2.564 179.516 176.870 0.137 0.000 1.092 277 L CA 1.169 56.148 54.840 0.231 0.000 0.759 277 L CB -0.345 41.818 42.059 0.174 0.000 0.903 277 L HN 0.183 nan 8.230 nan 0.000 0.435 278 K N 0.361 120.820 120.400 0.099 0.000 2.148 278 K HA -0.215 4.105 4.320 -0.001 0.000 0.204 278 K C 2.132 178.775 176.600 0.071 0.000 1.050 278 K CA 1.172 57.505 56.287 0.076 0.000 0.942 278 K CB 0.014 32.545 32.500 0.052 0.000 0.724 278 K HN 0.120 nan 8.250 nan 0.000 0.446 279 L N 1.331 122.586 121.223 0.054 0.000 2.044 279 L HA -0.019 4.321 4.340 -0.001 0.000 0.205 279 L C 1.876 178.770 176.870 0.041 0.000 1.075 279 L CA 1.408 56.267 54.840 0.033 0.000 0.747 279 L CB -0.292 41.768 42.059 0.002 0.000 0.903 279 L HN 0.181 nan 8.230 nan 0.000 0.435 280 I N -0.389 120.214 120.570 0.055 0.000 2.208 280 I HA -0.344 3.826 4.170 -0.001 0.000 0.245 280 I C 2.634 178.787 176.117 0.061 0.000 1.097 280 I CA 1.724 63.054 61.300 0.051 0.000 1.363 280 I CB -0.369 37.692 38.000 0.102 0.000 1.051 280 I HN 0.506 nan 8.210 nan 0.000 0.413 281 Q N 1.283 121.159 119.800 0.127 0.000 2.096 281 Q HA -0.222 4.118 4.340 -0.001 0.000 0.204 281 Q C 2.297 178.434 176.000 0.229 0.000 0.982 281 Q CA 1.787 57.734 55.803 0.241 0.000 0.850 281 Q CB -0.071 28.813 28.738 0.244 0.000 0.901 281 Q HN 0.536 nan 8.270 nan 0.000 0.422 282 I N 0.232 120.883 120.570 0.135 0.000 2.394 282 I HA -0.247 3.923 4.170 -0.001 0.000 0.251 282 I C 1.822 177.973 176.117 0.057 0.000 1.136 282 I CA 0.373 61.738 61.300 0.109 0.000 1.425 282 I CB -0.094 37.948 38.000 0.071 0.000 1.079 282 I HN 0.262 nan 8.210 nan 0.000 0.425 283 L N 0.319 121.551 121.223 0.014 0.000 2.179 283 L HA -0.094 4.245 4.340 -0.001 0.000 0.208 283 L C 2.355 179.166 176.870 -0.099 0.000 1.096 283 L CA 1.653 56.474 54.840 -0.033 0.000 0.779 283 L CB -0.782 41.261 42.059 -0.026 0.000 0.922 283 L HN 0.232 nan 8.230 nan 0.000 0.443 284 E N -1.401 118.695 120.200 -0.173 0.000 2.021 284 E HA -0.114 4.235 4.350 -0.001 0.000 0.189 284 E C 1.992 178.272 176.600 -0.533 0.000 0.980 284 E CA 1.167 57.303 56.400 -0.440 0.000 0.803 284 E CB -0.112 29.129 29.700 -0.765 0.000 0.766 284 E HN 0.394 nan 8.360 nan 0.000 0.449 285 F N 0.302 120.261 119.950 0.014 0.000 2.530 285 F HA 0.030 4.556 4.527 -0.000 0.000 0.292 285 F C 2.127 177.943 175.800 0.028 0.000 1.109 285 F CA 0.359 58.370 58.000 0.020 0.000 1.450 285 F CB 0.312 39.326 39.000 0.023 0.000 1.114 285 F HN -0.013 nan 8.300 nan 0.000 0.560 286 D N -0.120 120.377 120.400 0.161 0.000 2.369 286 D HA -0.074 4.566 4.640 -0.001 0.000 0.231 286 D C 2.031 178.393 176.300 0.102 0.000 0.967 286 D CA 1.845 55.935 54.000 0.150 0.000 0.905 286 D CB 0.087 40.980 40.800 0.154 0.000 1.044 286 D HN 0.263 nan 8.370 nan 0.000 0.487 287 T N -2.300 112.223 114.554 -0.051 0.000 3.037 287 T HA 0.076 4.426 4.350 -0.001 0.000 0.251 287 T C 0.952 175.356 174.700 -0.493 0.000 1.079 287 T CA 0.400 62.226 62.100 -0.456 0.000 1.067 287 T CB -0.240 68.425 68.868 -0.338 0.000 0.948 287 T HN 0.279 nan 8.240 nan 0.000 0.496 288 N N 0.395 118.967 118.700 -0.214 0.000 2.740 288 N HA -0.212 4.527 4.740 -0.001 0.000 0.248 288 N C 0.355 175.772 175.510 -0.155 0.000 1.062 288 N CA 0.346 53.297 53.050 -0.165 0.000 0.704 288 N CB -0.933 37.477 38.487 -0.129 0.000 0.968 288 N HN 0.410 nan 8.380 nan 0.000 0.547 289 S N -0.153 115.479 115.700 -0.114 0.000 2.436 289 S HA 0.057 4.527 4.470 -0.001 0.000 0.228 289 S C 1.865 176.474 174.600 0.016 0.000 1.014 289 S CA 0.248 58.409 58.200 -0.065 0.000 0.950 289 S CB 0.208 63.452 63.200 0.073 0.000 0.784 289 S HN 0.358 nan 8.310 nan 0.000 0.504 290 L N 0.993 122.229 121.223 0.021 0.000 2.056 290 L HA -0.075 4.265 4.340 -0.001 0.000 0.207 290 L C 2.756 179.731 176.870 0.175 0.000 1.078 290 L CA 1.294 56.211 54.840 0.128 0.000 0.749 290 L CB -0.665 41.411 42.059 0.028 0.000 0.901 290 L HN 0.332 nan 8.230 nan 0.000 0.433 291 A N -0.903 121.948 122.820 0.051 0.000 1.929 291 A HA -0.254 4.066 4.320 -0.001 0.000 0.216 291 A C 2.160 179.738 177.584 -0.010 0.000 1.176 291 A CA 1.003 53.051 52.037 0.018 0.000 0.628 291 A CB -0.763 18.229 19.000 -0.015 0.000 0.816 291 A HN 0.458 nan 8.150 nan 0.000 0.444 292 Y N 1.336 121.546 120.300 -0.150 0.000 2.207 292 Y HA -0.204 4.345 4.550 -0.001 0.000 0.287 292 Y C 2.530 178.398 175.900 -0.053 0.000 1.156 292 Y CA 2.358 60.336 58.100 -0.204 0.000 1.182 292 Y CB -0.464 37.612 38.460 -0.639 0.000 0.979 292 Y HN 0.306 nan 8.280 nan 0.000 0.521 293 T N 0.374 115.005 114.554 0.129 0.000 2.770 293 T HA -0.157 4.193 4.350 -0.001 0.000 0.263 293 T C 1.865 176.469 174.700 -0.159 0.000 1.039 293 T CA 1.509 63.687 62.100 0.130 0.000 1.142 293 T CB -0.251 68.805 68.868 0.314 0.000 0.868 293 T HN 0.260 nan 8.240 nan 0.000 0.435 294 K N 1.367 121.610 120.400 -0.262 0.000 2.063 294 K HA -0.161 4.158 4.320 -0.001 0.000 0.208 294 K C 2.316 178.749 176.600 -0.278 0.000 1.048 294 K CA 1.367 57.373 56.287 -0.467 0.000 0.928 294 K CB -0.227 32.068 32.500 -0.341 0.000 0.713 294 K HN 0.290 nan 8.250 nan 0.000 0.442 295 N N -0.198 118.378 118.700 -0.206 0.000 2.188 295 N HA -0.175 4.565 4.740 -0.001 0.000 0.184 295 N C 1.873 177.253 175.510 -0.216 0.000 1.018 295 N CA 0.866 53.798 53.050 -0.197 0.000 0.858 295 N CB -0.097 38.276 38.487 -0.191 0.000 0.989 295 N HN 0.178 nan 8.380 nan 0.000 0.426 296 F N 1.822 121.536 119.950 -0.393 0.000 2.134 296 F HA -0.028 4.499 4.527 -0.000 0.000 0.299 296 F C 2.243 177.862 175.800 -0.303 0.000 1.097 296 F CA 1.053 58.836 58.000 -0.363 0.000 1.264 296 F CB -0.101 38.669 39.000 -0.382 0.000 1.001 296 F HN -0.010 nan 8.300 nan 0.000 0.479 297 I N 0.225 120.706 120.570 -0.149 0.000 2.179 297 I HA -0.373 3.796 4.170 -0.001 0.000 0.242 297 I C 1.956 177.947 176.117 -0.211 0.000 1.088 297 I CA 1.968 63.151 61.300 -0.195 0.000 1.357 297 I CB -0.854 37.001 38.000 -0.242 0.000 1.051 297 I HN 0.222 nan 8.210 nan 0.000 0.409 298 N N 0.419 118.995 118.700 -0.207 0.000 2.094 298 N HA -0.257 4.483 4.740 -0.001 0.000 0.191 298 N C 1.851 177.249 175.510 -0.186 0.000 1.023 298 N CA 1.215 54.161 53.050 -0.174 0.000 0.857 298 N CB -0.141 38.254 38.487 -0.154 0.000 1.013 298 N HN 0.453 nan 8.380 nan 0.000 0.426 299 Q N 0.550 120.201 119.800 -0.248 0.000 2.170 299 Q HA -0.069 4.270 4.340 -0.001 0.000 0.203 299 Q C 2.084 177.924 176.000 -0.266 0.000 0.976 299 Q CA 0.866 56.510 55.803 -0.264 0.000 0.858 299 Q CB -0.029 28.492 28.738 -0.361 0.000 0.907 299 Q HN 0.441 nan 8.270 nan 0.000 0.433 300 L N -0.411 120.626 121.223 -0.310 0.000 2.056 300 L HA -0.149 4.190 4.340 -0.001 0.000 0.207 300 L C 2.288 179.064 176.870 -0.157 0.000 1.078 300 L CA 0.654 55.348 54.840 -0.243 0.000 0.749 300 L CB -0.403 41.518 42.059 -0.230 0.000 0.901 300 L HN 0.084 nan 8.230 nan 0.000 0.433 301 V N 0.225 120.054 119.914 -0.142 0.000 2.407 301 V HA -0.250 3.870 4.120 -0.001 0.000 0.248 301 V C 2.142 178.193 176.094 -0.073 0.000 1.055 301 V CA 1.634 63.878 62.300 -0.094 0.000 1.049 301 V CB -0.642 31.129 31.823 -0.087 0.000 0.662 301 V HN 0.484 nan 8.190 nan 0.000 0.455 302 N N -0.346 118.298 118.700 -0.094 0.000 2.309 302 N HA -0.065 4.675 4.740 -0.001 0.000 0.182 302 N C 1.734 177.207 175.510 -0.062 0.000 1.018 302 N CA 1.202 54.208 53.050 -0.075 0.000 0.876 302 N CB -0.296 38.139 38.487 -0.088 0.000 0.972 302 N HN 0.440 nan 8.380 nan 0.000 0.434 303 M N -0.152 119.402 119.600 -0.077 0.000 2.213 303 M HA -0.066 4.413 4.480 -0.001 0.000 0.263 303 M C 1.692 177.982 176.300 -0.017 0.000 1.062 303 M CA 1.213 56.479 55.300 -0.056 0.000 1.105 303 M CB -0.080 32.476 32.600 -0.074 0.000 1.385 303 M HN 0.091 nan 8.290 nan 0.000 0.417 304 I N -0.520 120.049 120.570 -0.000 0.000 2.296 304 I HA -0.186 3.983 4.170 -0.001 0.000 0.242 304 I C 1.535 177.670 176.117 0.031 0.000 1.087 304 I CA 0.988 62.321 61.300 0.055 0.000 1.393 304 I CB -0.253 37.821 38.000 0.122 0.000 1.093 304 I HN 0.104 nan 8.210 nan 0.000 0.421 305 K N 1.350 121.756 120.400 0.010 0.000 2.699 305 K HA -0.037 4.283 4.320 -0.001 0.000 0.205 305 K C 0.669 177.263 176.600 -0.010 0.000 1.008 305 K CA 0.259 56.546 56.287 -0.001 0.000 1.100 305 K CB -0.157 32.336 32.500 -0.011 0.000 0.878 305 K HN 0.243 nan 8.250 nan 0.000 0.496 306 N N 0.252 118.947 118.700 -0.009 0.000 1.986 306 N HA -0.035 4.705 4.740 -0.001 0.000 0.227 306 N C -0.625 174.880 175.510 -0.008 0.000 1.387 306 N CA 0.086 53.129 53.050 -0.013 0.000 0.810 306 N CB 0.738 39.212 38.487 -0.022 0.000 1.140 306 N HN 0.185 nan 8.380 nan 0.000 0.504 307 D N 0.000 120.400 120.400 0.000 0.000 6.856 307 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 307 D CA 0.000 54.004 54.000 0.006 0.000 0.868 307 D CB 0.000 40.812 40.800 0.019 0.000 0.688 307 D HN 0.000 nan 8.370 nan 0.000 0.683