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 2z52_1_A DATA FIRST_RESID 4 DATA SEQUENCE NKMEAKIDEL INNDPVWSSQ NESLISKPYN HILLKPXXXX XLNLIVQINR DATA SEQUENCE VMNLPKDQLA IVSQIVELLH NSSLLIDDIE DNAPLRRGQT TSHLIFGVPS DATA SEQUENCE TINTANYMYF RAMQLVSQLT TKEPLYHNLI TIFNEELINL HRGQGLDIYW DATA SEQUENCE RDFLPEIIPT QEMYLNMVMN KTGGLFRLTL RLMEALSPSX XHGHSLVPFI DATA SEQUENCE NLLGIIYQIR DDYLNLKDFQ XXXXXXFAED ITEGKLSFPI VHALNFTKTK DATA SEQUENCE GQTEQHNEIL RILLLRTSDK DIKLKLIQIL EFDTNSLAYT KNFINQLVNM DATA SEQUENCE IKNDXXNKYL P 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 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.510 175.510 0.000 0.000 1.280 4 N CA 0.000 53.050 53.050 0.000 0.000 0.885 4 N CB 0.000 38.487 38.487 0.000 0.000 1.341 5 K N 1.769 122.169 120.400 0.000 0.000 2.155 5 K HA 0.193 4.513 4.320 -0.000 0.000 0.203 5 K C 1.884 178.484 176.600 0.000 0.000 1.052 5 K CA 0.928 57.215 56.287 0.000 0.000 0.948 5 K CB -0.080 32.420 32.500 -0.000 0.000 0.728 5 K HN 0.120 nan 8.250 nan 0.000 0.448 6 M N 0.474 120.075 119.600 0.000 0.000 2.099 6 M HA -0.138 4.341 4.480 -0.000 0.000 0.262 6 M C 1.688 177.989 176.300 0.001 0.000 1.067 6 M CA 1.840 57.141 55.300 0.001 0.000 1.124 6 M CB -0.369 32.232 32.600 0.001 0.000 1.353 6 M HN 0.261 nan 8.290 nan 0.000 0.410 7 E N -0.058 120.142 120.200 0.001 0.000 2.085 7 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 7 E C 1.920 178.521 176.600 0.001 0.000 0.994 7 E CA 1.586 57.987 56.400 0.001 0.000 0.801 7 E CB -0.081 29.620 29.700 0.001 0.000 0.743 7 E HN 0.646 nan 8.360 nan 0.000 0.453 8 A N 1.062 123.883 122.820 0.001 0.000 1.902 8 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 8 A C 1.931 179.516 177.584 0.002 0.000 1.181 8 A CA 1.608 53.646 52.037 0.001 0.000 0.623 8 A CB -0.286 18.715 19.000 0.001 0.000 0.818 8 A HN 0.083 nan 8.150 nan 0.000 0.443 9 K N -0.409 119.991 120.400 0.002 0.000 2.002 9 K HA -0.079 4.241 4.320 -0.000 0.000 0.209 9 K C 1.819 178.420 176.600 0.003 0.000 1.048 9 K CA 1.442 57.730 56.287 0.002 0.000 0.930 9 K CB -0.340 32.161 32.500 0.002 0.000 0.714 9 K HN 0.356 nan 8.250 nan 0.000 0.438 10 I N 1.834 122.405 120.570 0.003 0.000 2.208 10 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 10 I C 2.139 178.258 176.117 0.003 0.000 1.097 10 I CA 1.659 62.960 61.300 0.003 0.000 1.363 10 I CB -1.063 36.938 38.000 0.002 0.000 1.051 10 I HN 0.271 nan 8.210 nan 0.000 0.413 11 D N 0.668 121.069 120.400 0.002 0.000 2.097 11 D HA -0.254 4.386 4.640 -0.000 0.000 0.195 11 D C 2.234 178.535 176.300 0.003 0.000 0.989 11 D CA 1.426 55.428 54.000 0.002 0.000 0.827 11 D CB 0.047 40.848 40.800 0.001 0.000 0.966 11 D HN 0.356 nan 8.370 nan 0.000 0.456 12 E N -0.644 119.558 120.200 0.003 0.000 2.077 12 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 12 E C 2.161 178.765 176.600 0.006 0.000 0.989 12 E CA 0.566 56.969 56.400 0.004 0.000 0.800 12 E CB -0.163 29.539 29.700 0.004 0.000 0.746 12 E HN 0.300 nan 8.360 nan 0.000 0.452 13 L N 1.749 122.976 121.223 0.007 0.000 1.971 13 L HA -0.212 4.128 4.340 -0.000 0.000 0.215 13 L C 2.455 179.330 176.870 0.008 0.000 1.072 13 L CA 2.149 56.995 54.840 0.009 0.000 0.758 13 L CB -0.596 41.468 42.059 0.009 0.000 0.889 13 L HN 0.421 nan 8.230 nan 0.000 0.433 14 I N -3.377 117.196 120.570 0.005 0.000 3.001 14 I HA -0.098 4.072 4.170 -0.000 0.000 0.268 14 I C 1.212 177.330 176.117 0.002 0.000 1.267 14 I CA 1.190 62.492 61.300 0.003 0.000 1.472 14 I CB -0.590 37.411 38.000 0.001 0.000 1.089 14 I HN 0.303 nan 8.210 nan 0.000 0.468 15 N N 1.794 120.496 118.700 0.003 0.000 2.235 15 N HA 0.186 4.926 4.740 -0.000 0.000 0.209 15 N C -0.461 175.052 175.510 0.004 0.000 1.122 15 N CA 0.082 53.134 53.050 0.003 0.000 0.845 15 N CB 0.214 38.702 38.487 0.002 0.000 1.004 15 N HN 0.509 nan 8.380 nan 0.000 0.499 16 N N 0.337 119.041 118.700 0.007 0.000 2.405 16 N HA 0.187 4.927 4.740 -0.000 0.000 0.285 16 N C -1.080 174.437 175.510 0.012 0.000 1.262 16 N CA -0.486 52.570 53.050 0.010 0.000 0.773 16 N CB 1.734 40.229 38.487 0.013 0.000 1.490 16 N HN -0.099 nan 8.380 nan 0.000 0.486 17 D N 1.227 121.636 120.400 0.016 0.000 2.382 17 D HA 0.212 4.852 4.640 -0.000 0.000 0.240 17 D C -1.959 174.360 176.300 0.030 0.000 1.146 17 D CA -0.420 53.591 54.000 0.018 0.000 0.897 17 D CB 0.043 40.857 40.800 0.022 0.000 1.197 17 D HN 0.190 nan 8.370 nan 0.000 0.432 18 P HA 0.010 nan 4.420 nan 0.000 0.266 18 P C -0.502 176.855 177.300 0.096 0.000 1.195 18 P CA -0.211 62.919 63.100 0.050 0.000 0.768 18 P CB 0.487 32.205 31.700 0.029 0.000 0.838 19 V N 4.435 124.415 119.914 0.110 0.000 2.555 19 V HA 0.188 4.308 4.120 -0.000 0.000 0.286 19 V C -0.224 176.025 176.094 0.259 0.000 1.044 19 V CA 0.010 62.388 62.300 0.131 0.000 1.026 19 V CB 0.232 32.098 31.823 0.072 0.000 0.981 19 V HN 0.616 nan 8.190 nan 0.000 0.480 20 W N 5.588 126.883 121.300 -0.009 0.000 2.884 20 W HA 0.461 5.120 4.660 -0.000 0.000 0.336 20 W C -0.080 176.436 176.519 -0.005 0.000 1.038 20 W CA -0.716 56.622 57.345 -0.012 0.000 1.247 20 W CB 2.215 31.671 29.460 -0.007 0.000 1.351 20 W HN 0.684 nan 8.180 nan 0.000 0.446 21 S N 1.726 117.117 115.700 -0.514 0.000 2.652 21 S HA 0.256 4.726 4.470 -0.000 0.000 0.270 21 S C 1.168 175.497 174.600 -0.452 0.000 1.243 21 S CA 0.104 58.079 58.200 -0.376 0.000 0.999 21 S CB 1.746 64.761 63.200 -0.309 0.000 0.973 21 S HN 0.491 nan 8.310 nan 0.000 0.544 22 S N 0.794 116.367 115.700 -0.212 0.000 2.423 22 S HA -0.159 4.311 4.470 -0.000 0.000 0.231 22 S C 1.608 176.103 174.600 -0.176 0.000 1.014 22 S CA 0.818 58.938 58.200 -0.133 0.000 0.965 22 S CB -0.698 62.472 63.200 -0.050 0.000 0.785 22 S HN 0.717 nan 8.310 nan 0.000 0.495 23 Q N 1.916 121.590 119.800 -0.210 0.000 2.124 23 Q HA 0.052 4.392 4.340 -0.000 0.000 0.202 23 Q C 2.032 177.865 176.000 -0.277 0.000 0.977 23 Q CA 1.435 57.124 55.803 -0.189 0.000 0.850 23 Q CB -0.406 28.234 28.738 -0.163 0.000 0.901 23 Q HN 0.509 nan 8.270 nan 0.000 0.429 24 N N 0.263 118.645 118.700 -0.530 0.000 2.084 24 N HA -0.187 4.553 4.740 -0.000 0.000 0.190 24 N C 1.639 176.870 175.510 -0.465 0.000 1.030 24 N CA 1.303 53.861 53.050 -0.821 0.000 0.849 24 N CB -0.279 37.000 38.487 -2.014 0.000 1.012 24 N HN 0.222 nan 8.380 nan 0.000 0.423 25 E N 0.907 120.908 120.200 -0.333 0.000 2.058 25 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 25 E C 1.857 178.520 176.600 0.105 0.000 0.997 25 E CA 1.438 57.952 56.400 0.191 0.000 0.801 25 E CB -0.325 29.516 29.700 0.235 0.000 0.746 25 E HN 0.179 nan 8.360 nan 0.000 0.450 26 S N 0.174 115.877 115.700 0.006 0.000 2.353 26 S HA -0.153 4.317 4.470 -0.000 0.000 0.222 26 S C 1.986 176.582 174.600 -0.006 0.000 1.035 26 S CA 1.379 59.585 58.200 0.011 0.000 1.025 26 S CB -0.494 62.697 63.200 -0.015 0.000 0.902 26 S HN 0.269 nan 8.310 nan 0.000 0.440 27 L N 1.380 122.578 121.223 -0.042 0.000 2.013 27 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 27 L C 2.361 179.213 176.870 -0.030 0.000 1.073 27 L CA 1.573 56.388 54.840 -0.042 0.000 0.753 27 L CB -0.862 41.162 42.059 -0.057 0.000 0.890 27 L HN 0.455 nan 8.230 nan 0.000 0.432 28 I N -4.357 116.226 120.570 0.021 0.000 3.291 28 I HA -0.025 4.145 4.170 -0.000 0.000 0.279 28 I C 1.829 177.953 176.117 0.013 0.000 1.294 28 I CA 0.646 61.955 61.300 0.015 0.000 1.428 28 I CB -0.049 37.973 38.000 0.036 0.000 1.070 28 I HN 0.002 nan 8.210 nan 0.000 0.478 29 S N 0.944 116.669 115.700 0.041 0.000 2.558 29 S HA 0.105 4.575 4.470 -0.000 0.000 0.217 29 S C 1.660 176.262 174.600 0.003 0.000 0.975 29 S CA 0.034 58.288 58.200 0.090 0.000 0.912 29 S CB -0.098 63.188 63.200 0.144 0.000 0.776 29 S HN 0.462 nan 8.310 nan 0.000 0.526 30 K N 1.736 122.031 120.400 -0.175 0.000 2.034 30 K HA -0.167 4.153 4.320 -0.000 0.000 0.214 30 K C -0.959 175.298 176.600 -0.572 0.000 1.051 30 K CA 1.770 57.784 56.287 -0.455 0.000 0.931 30 K CB -1.322 30.672 32.500 -0.844 0.000 0.715 30 K HN 0.279 nan 8.250 nan 0.000 0.446 31 P HA -0.177 nan 4.420 nan 0.000 0.216 31 P C 1.051 178.417 177.300 0.110 0.000 1.150 31 P CA 1.113 64.143 63.100 -0.116 0.000 0.837 31 P CB -0.005 31.712 31.700 0.030 0.000 0.786 32 Y N 0.554 120.855 120.300 0.002 0.000 2.184 32 Y HA -0.122 4.428 4.550 -0.000 0.000 0.290 32 Y C 2.018 177.949 175.900 0.051 0.000 1.129 32 Y CA 1.475 59.602 58.100 0.045 0.000 1.144 32 Y CB -0.851 37.639 38.460 0.050 0.000 0.995 32 Y HN -0.150 nan 8.280 nan 0.000 0.513 33 N N -0.464 118.297 118.700 0.102 0.000 2.149 33 N HA -0.249 4.491 4.740 -0.000 0.000 0.188 33 N C 1.745 177.260 175.510 0.009 0.000 1.019 33 N CA 1.730 54.803 53.050 0.037 0.000 0.857 33 N CB -0.762 37.772 38.487 0.078 0.000 0.997 33 N HN 0.542 nan 8.380 nan 0.000 0.426 34 H N 0.931 120.000 119.070 -0.001 0.000 2.319 34 H HA 0.051 4.607 4.556 0.000 0.000 0.299 34 H C 2.057 177.382 175.328 -0.006 0.000 1.092 34 H CA 1.403 57.497 56.048 0.076 0.000 1.302 34 H CB -0.419 29.501 29.762 0.264 0.000 1.373 34 H HN 0.201 nan 8.280 nan 0.000 0.497 35 I N -0.193 120.268 120.570 -0.183 0.000 2.676 35 I HA -0.161 4.009 4.170 -0.000 0.000 0.259 35 I C 1.612 177.557 176.117 -0.288 0.000 1.194 35 I CA 0.590 61.726 61.300 -0.273 0.000 1.473 35 I CB -0.019 37.866 38.000 -0.191 0.000 1.096 35 I HN 0.320 nan 8.210 nan 0.000 0.443 36 L N 0.264 121.303 121.223 -0.306 0.000 2.191 36 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 36 L C 1.808 178.596 176.870 -0.136 0.000 1.103 36 L CA 0.903 55.608 54.840 -0.224 0.000 0.769 36 L CB -0.387 41.564 42.059 -0.181 0.000 0.908 36 L HN 0.283 nan 8.230 nan 0.000 0.438 37 L N -0.048 121.089 121.223 -0.144 0.000 2.821 37 L HA -0.062 4.278 4.340 -0.000 0.000 0.254 37 L C 0.249 177.059 176.870 -0.101 0.000 1.151 37 L CA 0.719 55.498 54.840 -0.101 0.000 0.937 37 L CB -0.801 41.197 42.059 -0.101 0.000 1.141 37 L HN 0.148 nan 8.230 nan 0.000 0.425 38 K N 0.066 120.404 120.400 -0.105 0.000 2.435 38 K HA 0.564 4.884 4.320 -0.000 0.000 0.251 38 K C -2.343 174.232 176.600 -0.042 0.000 0.954 38 K CA -1.660 54.583 56.287 -0.074 0.000 0.820 38 K CB 1.870 34.315 32.500 -0.091 0.000 1.292 38 K HN -0.223 nan 8.250 nan 0.000 0.436 46 N N 0.295 118.978 118.700 -0.029 0.000 2.244 46 N HA -0.150 4.590 4.740 -0.000 0.000 0.183 46 N C 1.710 177.213 175.510 -0.012 0.000 1.016 46 N CA 2.094 55.135 53.050 -0.015 0.000 0.866 46 N CB -0.114 38.370 38.487 -0.006 0.000 0.980 46 N HN 0.415 nan 8.380 nan 0.000 0.430 47 L N 0.379 121.586 121.223 -0.027 0.000 2.109 47 L HA 0.149 4.489 4.340 -0.000 0.000 0.207 47 L C 1.943 178.803 176.870 -0.017 0.000 1.086 47 L CA 1.217 56.050 54.840 -0.012 0.000 0.760 47 L CB -0.408 41.627 42.059 -0.039 0.000 0.910 47 L HN 0.242 nan 8.230 nan 0.000 0.437 48 I N -1.610 118.934 120.570 -0.043 0.000 2.226 48 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 48 I C 2.319 178.425 176.117 -0.019 0.000 1.100 48 I CA 1.157 62.434 61.300 -0.039 0.000 1.374 48 I CB -0.451 37.519 38.000 -0.050 0.000 1.057 48 I HN 0.089 nan 8.210 nan 0.000 0.413 49 V N 0.533 120.438 119.914 -0.015 0.000 2.295 49 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 49 V C 2.567 178.659 176.094 -0.004 0.000 1.049 49 V CA 1.617 63.912 62.300 -0.008 0.000 1.024 49 V CB -0.669 31.151 31.823 -0.005 0.000 0.648 49 V HN 0.432 nan 8.190 nan 0.000 0.447 50 Q N -0.418 119.383 119.800 0.001 0.000 2.020 50 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 50 Q C 2.296 178.293 176.000 -0.004 0.000 0.982 50 Q CA 1.484 57.289 55.803 0.004 0.000 0.838 50 Q CB -0.625 28.125 28.738 0.020 0.000 0.899 50 Q HN 0.468 nan 8.270 nan 0.000 0.423 51 I N 1.600 122.172 120.570 0.003 0.000 2.248 51 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 51 I C 1.978 178.079 176.117 -0.027 0.000 1.107 51 I CA 1.051 62.345 61.300 -0.010 0.000 1.373 51 I CB -1.454 36.548 38.000 0.002 0.000 1.055 51 I HN 0.376 nan 8.210 nan 0.000 0.418 52 N N 0.921 119.611 118.700 -0.016 0.000 2.453 52 N HA -0.143 4.597 4.740 -0.000 0.000 0.183 52 N C 1.886 177.390 175.510 -0.010 0.000 1.041 52 N CA 0.347 53.389 53.050 -0.012 0.000 0.900 52 N CB 0.164 38.648 38.487 -0.006 0.000 0.961 52 N HN 0.396 nan 8.380 nan 0.000 0.443 53 R N -0.056 120.435 120.500 -0.014 0.000 2.096 53 R HA -0.060 4.280 4.340 -0.000 0.000 0.235 53 R C 2.126 178.417 176.300 -0.015 0.000 1.127 53 R CA 0.953 57.046 56.100 -0.012 0.000 0.968 53 R CB -0.043 30.247 30.300 -0.015 0.000 0.861 53 R HN 0.094 nan 8.270 nan 0.000 0.440 54 V N 0.393 120.287 119.914 -0.033 0.000 2.446 54 V HA -0.140 3.980 4.120 -0.000 0.000 0.244 54 V C 2.098 178.182 176.094 -0.017 0.000 1.039 54 V CA 1.309 63.582 62.300 -0.045 0.000 1.045 54 V CB -0.171 31.586 31.823 -0.110 0.000 0.681 54 V HN 0.248 nan 8.190 nan 0.000 0.459 55 M N -0.511 119.073 119.600 -0.027 0.000 2.388 55 M HA 0.151 4.631 4.480 -0.000 0.000 0.265 55 M C 0.641 176.976 176.300 0.058 0.000 1.088 55 M CA 0.427 55.738 55.300 0.019 0.000 1.134 55 M CB -1.007 31.581 32.600 -0.021 0.000 1.384 55 M HN 0.441 nan 8.290 nan 0.000 0.447 56 N N 1.965 120.683 118.700 0.030 0.000 2.725 56 N HA -0.148 4.592 4.740 -0.000 0.000 0.251 56 N C -0.714 174.813 175.510 0.027 0.000 1.031 56 N CA 0.465 53.531 53.050 0.027 0.000 0.720 56 N CB -1.993 36.513 38.487 0.032 0.000 0.930 56 N HN 0.414 nan 8.380 nan 0.000 0.543 57 L N 0.280 121.517 121.223 0.023 0.000 2.436 57 L HA 0.412 4.752 4.340 -0.000 0.000 0.265 57 L C -1.319 175.560 176.870 0.016 0.000 1.168 57 L CA -1.410 53.443 54.840 0.022 0.000 0.815 57 L CB -0.050 42.021 42.059 0.019 0.000 1.109 57 L HN -0.096 nan 8.230 nan 0.000 0.462 58 P HA 0.107 nan 4.420 nan 0.000 0.272 58 P C -0.127 177.179 177.300 0.011 0.000 1.230 58 P CA -0.412 62.696 63.100 0.012 0.000 0.788 58 P CB 0.993 32.700 31.700 0.012 0.000 0.949 59 K N 0.747 121.152 120.400 0.009 0.000 2.103 59 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 59 K C 1.536 178.142 176.600 0.009 0.000 1.048 59 K CA 2.128 58.420 56.287 0.008 0.000 0.930 59 K CB -0.367 32.136 32.500 0.007 0.000 0.716 59 K HN 0.595 nan 8.250 nan 0.000 0.444 60 D N 0.345 120.751 120.400 0.010 0.000 2.178 60 D HA -0.220 4.420 4.640 -0.000 0.000 0.202 60 D C 1.830 178.137 176.300 0.012 0.000 0.974 60 D CA 1.205 55.211 54.000 0.011 0.000 0.841 60 D CB -0.301 40.505 40.800 0.010 0.000 0.953 60 D HN 0.243 nan 8.370 nan 0.000 0.478 61 Q N -0.754 119.054 119.800 0.014 0.000 2.137 61 Q HA -0.005 4.335 4.340 -0.000 0.000 0.198 61 Q C 2.153 178.162 176.000 0.015 0.000 0.960 61 Q CA 0.252 56.065 55.803 0.016 0.000 0.847 61 Q CB -0.063 28.687 28.738 0.019 0.000 0.915 61 Q HN 0.223 nan 8.270 nan 0.000 0.448 62 L N 0.659 121.889 121.223 0.012 0.000 2.042 62 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 62 L C 2.206 179.080 176.870 0.007 0.000 1.076 62 L CA 2.133 56.977 54.840 0.007 0.000 0.749 62 L CB -0.764 41.297 42.059 0.004 0.000 0.893 62 L HN 0.240 nan 8.230 nan 0.000 0.432 63 A N -0.514 122.311 122.820 0.009 0.000 1.940 63 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 63 A C 2.274 179.867 177.584 0.014 0.000 1.176 63 A CA 2.204 54.248 52.037 0.010 0.000 0.631 63 A CB -0.876 18.131 19.000 0.012 0.000 0.814 63 A HN 0.516 nan 8.150 nan 0.000 0.446 64 I N -0.705 119.874 120.570 0.015 0.000 2.353 64 I HA -0.174 3.996 4.170 -0.000 0.000 0.248 64 I C 2.282 178.412 176.117 0.021 0.000 1.119 64 I CA 0.817 62.128 61.300 0.019 0.000 1.417 64 I CB -0.212 37.800 38.000 0.019 0.000 1.078 64 I HN 0.149 nan 8.210 nan 0.000 0.421 65 V N -0.042 119.882 119.914 0.017 0.000 2.343 65 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 65 V C 2.603 178.701 176.094 0.007 0.000 1.051 65 V CA 2.244 64.553 62.300 0.016 0.000 1.036 65 V CB -0.543 31.284 31.823 0.007 0.000 0.654 65 V HN 0.477 nan 8.190 nan 0.000 0.451 66 S N -0.851 114.850 115.700 0.002 0.000 2.368 66 S HA -0.267 4.203 4.470 -0.000 0.000 0.224 66 S C 2.031 176.638 174.600 0.012 0.000 1.029 66 S CA 1.877 60.074 58.200 -0.005 0.000 0.988 66 S CB -0.199 62.997 63.200 -0.008 0.000 0.838 66 S HN 0.693 nan 8.310 nan 0.000 0.462 67 Q N 0.214 120.028 119.800 0.024 0.000 2.084 67 Q HA -0.030 4.310 4.340 -0.000 0.000 0.202 67 Q C 2.168 178.196 176.000 0.048 0.000 0.978 67 Q CA 1.842 57.669 55.803 0.039 0.000 0.844 67 Q CB -0.282 28.476 28.738 0.033 0.000 0.898 67 Q HN 0.597 nan 8.270 nan 0.000 0.426 68 I N -0.277 120.319 120.570 0.044 0.000 2.179 68 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 68 I C 2.094 178.248 176.117 0.062 0.000 1.088 68 I CA 0.909 62.249 61.300 0.067 0.000 1.357 68 I CB -0.200 37.853 38.000 0.088 0.000 1.051 68 I HN 0.050 nan 8.210 nan 0.000 0.409 69 V N 0.345 120.275 119.914 0.026 0.000 2.515 69 V HA -0.210 3.910 4.120 -0.000 0.000 0.250 69 V C 2.447 178.564 176.094 0.039 0.000 1.058 69 V CA 1.556 63.851 62.300 -0.008 0.000 1.064 69 V CB -0.624 31.157 31.823 -0.071 0.000 0.675 69 V HN 0.385 nan 8.190 nan 0.000 0.461 70 E N -0.020 120.219 120.200 0.066 0.000 2.072 70 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 70 E C 2.222 178.942 176.600 0.200 0.000 0.985 70 E CA 0.927 57.407 56.400 0.134 0.000 0.801 70 E CB -0.273 29.494 29.700 0.112 0.000 0.750 70 E HN 0.492 nan 8.360 nan 0.000 0.452 71 L N 0.425 121.748 121.223 0.167 0.000 2.017 71 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 71 L C 2.526 179.505 176.870 0.182 0.000 1.073 71 L CA 0.899 55.843 54.840 0.174 0.000 0.745 71 L CB -0.262 41.825 42.059 0.047 0.000 0.894 71 L HN 0.136 nan 8.230 nan 0.000 0.432 72 L N -1.378 119.921 121.223 0.126 0.000 2.056 72 L HA -0.268 4.072 4.340 -0.000 0.000 0.207 72 L C 2.623 179.565 176.870 0.121 0.000 1.078 72 L CA 1.201 56.088 54.840 0.079 0.000 0.749 72 L CB -0.714 41.306 42.059 -0.066 0.000 0.901 72 L HN 0.372 nan 8.230 nan 0.000 0.433 73 H N 0.555 119.638 119.070 0.021 0.000 2.293 73 H HA -0.133 4.423 4.556 0.000 0.000 0.300 73 H C 2.138 177.513 175.328 0.077 0.000 1.082 73 H CA 1.920 57.974 56.048 0.010 0.000 1.308 73 H CB -0.006 29.735 29.762 -0.035 0.000 1.375 73 H HN 0.171 nan 8.280 nan 0.000 0.495 74 N N -0.015 118.681 118.700 -0.008 0.000 2.120 74 N HA -0.131 4.609 4.740 -0.000 0.000 0.188 74 N C 2.117 177.679 175.510 0.086 0.000 1.024 74 N CA 1.395 54.410 53.050 -0.058 0.000 0.852 74 N CB -0.472 38.036 38.487 0.034 0.000 1.003 74 N HN 0.301 nan 8.380 nan 0.000 0.424 75 S N 0.495 116.357 115.700 0.270 0.000 2.370 75 S HA -0.070 4.400 4.470 -0.000 0.000 0.226 75 S C 2.184 176.929 174.600 0.241 0.000 1.033 75 S CA 0.926 59.297 58.200 0.285 0.000 1.011 75 S CB -0.263 63.144 63.200 0.346 0.000 0.852 75 S HN 0.300 nan 8.310 nan 0.000 0.457 76 S N 1.475 117.304 115.700 0.214 0.000 2.374 76 S HA -0.035 4.435 4.470 -0.000 0.000 0.227 76 S C 1.768 176.402 174.600 0.057 0.000 1.037 76 S CA 1.052 59.331 58.200 0.131 0.000 1.024 76 S CB -0.446 62.776 63.200 0.036 0.000 0.861 76 S HN 0.386 nan 8.310 nan 0.000 0.456 77 L N 0.835 122.046 121.223 -0.020 0.000 2.093 77 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 77 L C 2.253 179.151 176.870 0.046 0.000 1.085 77 L CA 0.941 55.767 54.840 -0.023 0.000 0.755 77 L CB -0.662 41.326 42.059 -0.118 0.000 0.904 77 L HN 0.306 nan 8.230 nan 0.000 0.435 78 L N -0.302 120.964 121.223 0.072 0.000 2.012 78 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 78 L C 2.523 179.449 176.870 0.093 0.000 1.073 78 L CA 1.541 56.450 54.840 0.115 0.000 0.748 78 L CB -0.370 41.770 42.059 0.135 0.000 0.891 78 L HN 0.199 nan 8.230 nan 0.000 0.431 79 I N -0.187 120.431 120.570 0.079 0.000 2.286 79 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 79 I C 2.187 178.322 176.117 0.029 0.000 1.104 79 I CA 1.448 62.782 61.300 0.056 0.000 1.397 79 I CB -0.204 37.859 38.000 0.104 0.000 1.072 79 I HN 0.252 nan 8.210 nan 0.000 0.417 80 D N 0.687 121.111 120.400 0.041 0.000 2.149 80 D HA -0.247 4.393 4.640 -0.000 0.000 0.198 80 D C 1.715 178.026 176.300 0.018 0.000 0.990 80 D CA 1.451 55.466 54.000 0.026 0.000 0.839 80 D CB 0.027 40.848 40.800 0.035 0.000 0.948 80 D HN 0.220 nan 8.370 nan 0.000 0.460 81 D N -0.462 119.962 120.400 0.040 0.000 2.178 81 D HA -0.082 4.558 4.640 -0.000 0.000 0.202 81 D C 2.135 178.373 176.300 -0.103 0.000 0.974 81 D CA 0.504 54.544 54.000 0.067 0.000 0.841 81 D CB -0.065 40.848 40.800 0.189 0.000 0.953 81 D HN 0.407 nan 8.370 nan 0.000 0.478 82 I N 0.860 121.280 120.570 -0.251 0.000 2.233 82 I HA -0.189 3.981 4.170 -0.000 0.000 0.243 82 I C 2.154 178.134 176.117 -0.229 0.000 1.093 82 I CA 0.966 61.962 61.300 -0.506 0.000 1.380 82 I CB -0.096 37.715 38.000 -0.314 0.000 1.067 82 I HN -0.098 nan 8.210 nan 0.000 0.413 83 E N 0.561 120.697 120.200 -0.105 0.000 2.204 83 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 83 E C 0.802 177.377 176.600 -0.041 0.000 0.990 83 E CA 1.079 57.448 56.400 -0.052 0.000 0.821 83 E CB 0.035 29.727 29.700 -0.014 0.000 0.750 83 E HN 0.448 nan 8.360 nan 0.000 0.477 84 D N -0.307 120.074 120.400 -0.032 0.000 2.363 84 D HA 0.005 4.645 4.640 -0.000 0.000 0.214 84 D C -0.212 176.084 176.300 -0.006 0.000 1.093 84 D CA 0.007 54.003 54.000 -0.006 0.000 0.837 84 D CB -0.169 40.646 40.800 0.025 0.000 0.948 84 D HN 0.122 nan 8.370 nan 0.000 0.507 85 N N 0.324 119.008 118.700 -0.028 0.000 2.725 85 N HA -0.231 4.509 4.740 -0.000 0.000 0.251 85 N C -0.558 174.994 175.510 0.070 0.000 1.031 85 N CA 0.031 53.088 53.050 0.012 0.000 0.720 85 N CB -0.484 37.999 38.487 -0.006 0.000 0.930 85 N HN 0.171 nan 8.380 nan 0.000 0.543 86 A N 0.931 123.828 122.820 0.127 0.000 2.366 86 A HA 0.402 4.722 4.320 -0.000 0.000 0.272 86 A C -0.961 176.696 177.584 0.123 0.000 1.135 86 A CA -1.062 51.041 52.037 0.110 0.000 0.804 86 A CB 0.692 19.764 19.000 0.120 0.000 1.064 86 A HN 0.320 nan 8.150 nan 0.000 0.499 87 P HA 0.138 nan 4.420 nan 0.000 0.239 87 P C -0.154 177.131 177.300 -0.026 0.000 1.188 87 P CA 0.655 63.724 63.100 -0.051 0.000 0.794 87 P CB 0.285 31.923 31.700 -0.103 0.000 0.937 88 L N -0.657 120.582 121.223 0.028 0.000 2.409 88 L HA 0.642 4.982 4.340 -0.000 0.000 0.262 88 L C -0.351 176.609 176.870 0.151 0.000 0.992 88 L CA -1.060 53.842 54.840 0.104 0.000 0.817 88 L CB 2.713 44.880 42.059 0.181 0.000 1.350 88 L HN -0.270 nan 8.230 nan 0.000 0.411 89 R N 1.731 122.309 120.500 0.130 0.000 2.515 89 R HA 0.452 4.792 4.340 -0.000 0.000 0.278 89 R C -0.826 175.517 176.300 0.071 0.000 1.107 89 R CA -0.736 55.430 56.100 0.110 0.000 0.945 89 R CB 1.055 31.409 30.300 0.090 0.000 1.219 89 R HN 0.536 nan 8.270 nan 0.000 0.434 90 R N 3.377 123.915 120.500 0.063 0.000 3.416 90 R HA -0.212 4.128 4.340 -0.000 0.000 0.263 90 R C 0.568 176.886 176.300 0.029 0.000 1.053 90 R CA 1.073 57.192 56.100 0.031 0.000 0.705 90 R CB -1.852 28.446 30.300 -0.002 0.000 1.124 90 R HN 1.248 nan 8.270 nan 0.000 0.444 91 G N -0.494 108.341 108.800 0.059 0.000 2.168 91 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.263 91 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.263 91 G C 0.024 174.963 174.900 0.065 0.000 0.977 91 G CA 1.061 46.199 45.100 0.063 0.000 0.659 91 G HN 0.724 nan 8.290 nan 0.000 0.533 92 Q N -1.043 118.798 119.800 0.068 0.000 2.587 92 Q HA 0.695 5.035 4.340 -0.000 0.000 0.293 92 Q C -0.432 175.634 176.000 0.109 0.000 1.083 92 Q CA -0.528 55.323 55.803 0.081 0.000 0.792 92 Q CB 0.815 29.590 28.738 0.062 0.000 1.484 92 Q HN 0.096 nan 8.270 nan 0.000 0.446 93 T N 2.663 117.284 114.554 0.112 0.000 2.928 93 T HA 0.113 4.463 4.350 -0.000 0.000 0.305 93 T C -0.006 174.764 174.700 0.117 0.000 1.035 93 T CA 0.535 62.666 62.100 0.052 0.000 1.145 93 T CB 0.199 69.043 68.868 -0.041 0.000 0.963 93 T HN 0.646 nan 8.240 nan 0.000 0.545 94 T N 1.776 116.332 114.554 0.003 0.000 2.932 94 T HA 0.087 4.437 4.350 -0.000 0.000 0.312 94 T C 1.614 176.284 174.700 -0.051 0.000 1.071 94 T CA -0.721 61.392 62.100 0.022 0.000 1.128 94 T CB 0.659 69.502 68.868 -0.041 0.000 0.984 94 T HN 0.409 nan 8.240 nan 0.000 0.549 95 S N 1.595 117.394 115.700 0.165 0.000 2.383 95 S HA -0.192 4.278 4.470 -0.000 0.000 0.229 95 S C 1.783 176.445 174.600 0.103 0.000 1.030 95 S CA 1.819 60.130 58.200 0.185 0.000 1.002 95 S CB -0.755 62.679 63.200 0.389 0.000 0.829 95 S HN 1.074 nan 8.310 nan 0.000 0.467 96 H N 0.637 119.764 119.070 0.096 0.000 2.456 96 H HA 0.139 4.695 4.556 -0.000 0.000 0.296 96 H C 1.679 177.003 175.328 -0.005 0.000 1.079 96 H CA 1.058 57.145 56.048 0.065 0.000 1.322 96 H CB -0.469 29.327 29.762 0.056 0.000 1.388 96 H HN 0.301 nan 8.280 nan 0.000 0.538 97 L N -0.277 120.644 121.223 -0.502 0.000 2.313 97 L HA 0.030 4.370 4.340 -0.000 0.000 0.214 97 L C 1.934 178.630 176.870 -0.290 0.000 1.119 97 L CA 0.633 55.265 54.840 -0.346 0.000 0.809 97 L CB -0.101 41.737 42.059 -0.368 0.000 0.933 97 L HN 0.353 nan 8.230 nan 0.000 0.449 98 I N -1.476 118.854 120.570 -0.400 0.000 2.512 98 I HA -0.137 4.033 4.170 -0.000 0.000 0.247 98 I C 1.580 177.290 176.117 -0.679 0.000 1.094 98 I CA 1.149 62.060 61.300 -0.649 0.000 1.427 98 I CB 0.032 37.380 38.000 -1.088 0.000 1.149 98 I HN 0.022 nan 8.210 nan 0.000 0.438 99 F N 0.890 120.792 119.950 -0.080 0.000 2.749 99 F HA 0.426 4.953 4.527 0.000 0.000 0.300 99 F C 1.100 176.902 175.800 0.003 0.000 1.103 99 F CA 0.207 58.190 58.000 -0.030 0.000 1.342 99 F CB 0.027 39.021 39.000 -0.010 0.000 1.098 99 F HN 0.097 nan 8.300 nan 0.000 0.586 100 G N 0.184 109.050 108.800 0.109 0.000 2.675 100 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.686 100 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.686 100 G C 0.322 175.315 174.900 0.155 0.000 1.215 100 G CA -0.639 44.525 45.100 0.107 0.000 0.777 100 G HN -0.113 nan 8.290 nan 0.000 0.638 101 V N 2.380 122.377 119.914 0.139 0.000 2.287 101 V HA -0.139 3.981 4.120 -0.000 0.000 0.248 101 V C 0.701 176.847 176.094 0.087 0.000 1.053 101 V CA 2.979 65.349 62.300 0.116 0.000 1.027 101 V CB -1.198 30.663 31.823 0.063 0.000 0.646 101 V HN 0.680 nan 8.190 nan 0.000 0.447 102 P HA -0.140 nan 4.420 nan 0.000 0.214 102 P C 2.026 179.362 177.300 0.061 0.000 1.163 102 P CA 1.996 65.130 63.100 0.057 0.000 0.889 102 P CB -0.124 31.605 31.700 0.049 0.000 0.790 103 S N -1.505 114.244 115.700 0.082 0.000 2.402 103 S HA -0.099 4.371 4.470 -0.000 0.000 0.229 103 S C 1.871 176.519 174.600 0.080 0.000 1.021 103 S CA 1.633 59.877 58.200 0.073 0.000 0.974 103 S CB -1.207 62.050 63.200 0.095 0.000 0.800 103 S HN 0.278 nan 8.310 nan 0.000 0.484 104 T N 2.326 116.952 114.554 0.120 0.000 2.812 104 T HA 0.112 4.462 4.350 -0.000 0.000 0.264 104 T C 1.719 176.466 174.700 0.079 0.000 1.042 104 T CA 0.806 62.985 62.100 0.132 0.000 1.140 104 T CB -0.266 68.724 68.868 0.202 0.000 0.870 104 T HN 0.304 nan 8.240 nan 0.000 0.445 105 I N 1.531 122.136 120.570 0.057 0.000 2.179 105 I HA -0.182 3.988 4.170 -0.000 0.000 0.242 105 I C 2.561 178.681 176.117 0.006 0.000 1.088 105 I CA 1.239 62.553 61.300 0.024 0.000 1.357 105 I CB -0.360 37.657 38.000 0.027 0.000 1.051 105 I HN 0.223 nan 8.210 nan 0.000 0.409 106 N N 0.312 119.024 118.700 0.021 0.000 2.084 106 N HA -0.172 4.568 4.740 -0.000 0.000 0.190 106 N C 1.733 177.262 175.510 0.031 0.000 1.030 106 N CA 2.063 55.121 53.050 0.015 0.000 0.849 106 N CB -0.061 38.427 38.487 0.000 0.000 1.012 106 N HN 0.162 nan 8.380 nan 0.000 0.423 107 T N -0.205 114.374 114.554 0.042 0.000 2.708 107 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 107 T C 1.847 176.598 174.700 0.084 0.000 1.037 107 T CA 1.355 63.513 62.100 0.097 0.000 1.146 107 T CB -0.661 68.261 68.868 0.091 0.000 0.865 107 T HN 0.435 nan 8.240 nan 0.000 0.435 108 A N 2.072 124.895 122.820 0.005 0.000 1.883 108 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 108 A C 2.155 179.456 177.584 -0.471 0.000 1.186 108 A CA 1.975 53.938 52.037 -0.124 0.000 0.624 108 A CB -0.949 17.990 19.000 -0.102 0.000 0.822 108 A HN 0.631 nan 8.150 nan 0.000 0.444 109 N N -1.957 116.489 118.700 -0.423 0.000 2.166 109 N HA -0.201 4.539 4.740 -0.000 0.000 0.186 109 N C 1.763 177.232 175.510 -0.067 0.000 1.019 109 N CA 1.443 54.192 53.050 -0.502 0.000 0.856 109 N CB -0.309 38.127 38.487 -0.086 0.000 0.993 109 N HN 0.621 nan 8.380 nan 0.000 0.426 110 Y N 1.776 122.042 120.300 -0.058 0.000 2.165 110 Y HA -0.165 4.385 4.550 0.000 0.000 0.286 110 Y C 2.119 178.041 175.900 0.037 0.000 1.155 110 Y CA 1.433 59.566 58.100 0.054 0.000 1.164 110 Y CB -0.191 38.253 38.460 -0.027 0.000 0.978 110 Y HN 0.026 nan 8.280 nan 0.000 0.513 111 M N -0.923 118.581 119.600 -0.161 0.000 2.296 111 M HA -0.220 4.260 4.480 -0.000 0.000 0.265 111 M C 2.019 178.264 176.300 -0.092 0.000 1.064 111 M CA 1.170 56.294 55.300 -0.294 0.000 1.109 111 M CB -1.598 30.806 32.600 -0.326 0.000 1.396 111 M HN 0.479 nan 8.290 nan 0.000 0.430 112 Y N -0.847 119.348 120.300 -0.176 0.000 2.165 112 Y HA -0.265 4.285 4.550 -0.000 0.000 0.286 112 Y C 2.173 177.867 175.900 -0.342 0.000 1.155 112 Y CA 0.806 58.740 58.100 -0.277 0.000 1.164 112 Y CB -0.485 37.677 38.460 -0.497 0.000 0.978 112 Y HN 0.081 nan 8.280 nan 0.000 0.513 113 F N -0.650 119.367 119.950 0.112 0.000 2.367 113 F HA -0.080 4.447 4.527 -0.000 0.000 0.298 113 F C 2.196 177.914 175.800 -0.136 0.000 1.094 113 F CA 0.397 58.395 58.000 -0.003 0.000 1.409 113 F CB -0.173 38.817 39.000 -0.017 0.000 1.064 113 F HN -0.126 nan 8.300 nan 0.000 0.528 114 R N 0.592 121.002 120.500 -0.150 0.000 2.075 114 R HA -0.031 4.309 4.340 -0.000 0.000 0.232 114 R C 2.433 178.665 176.300 -0.113 0.000 1.126 114 R CA 1.205 57.169 56.100 -0.226 0.000 0.963 114 R CB -1.293 28.765 30.300 -0.402 0.000 0.858 114 R HN 0.301 nan 8.270 nan 0.000 0.435 115 A N 1.566 124.352 122.820 -0.057 0.000 1.908 115 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 115 A C 2.274 179.831 177.584 -0.046 0.000 1.181 115 A CA 1.704 53.759 52.037 0.031 0.000 0.627 115 A CB -0.538 18.559 19.000 0.163 0.000 0.818 115 A HN 0.318 nan 8.150 nan 0.000 0.445 116 M N -0.978 118.533 119.600 -0.147 0.000 2.108 116 M HA -0.272 4.208 4.480 -0.000 0.000 0.261 116 M C 2.373 178.485 176.300 -0.314 0.000 1.066 116 M CA 2.365 57.315 55.300 -0.584 0.000 1.107 116 M CB -0.255 32.102 32.600 -0.405 0.000 1.356 116 M HN 0.606 nan 8.290 nan 0.000 0.406 117 Q N 0.240 119.961 119.800 -0.133 0.000 2.124 117 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 117 Q C 1.922 177.891 176.000 -0.052 0.000 0.977 117 Q CA 1.413 57.175 55.803 -0.069 0.000 0.850 117 Q CB -0.181 28.527 28.738 -0.050 0.000 0.901 117 Q HN 0.619 nan 8.270 nan 0.000 0.429 118 L N -0.313 120.875 121.223 -0.059 0.000 2.265 118 L HA -0.164 4.176 4.340 -0.000 0.000 0.215 118 L C 2.169 179.034 176.870 -0.010 0.000 1.117 118 L CA 0.294 55.118 54.840 -0.026 0.000 0.782 118 L CB -0.253 41.798 42.059 -0.014 0.000 0.914 118 L HN 0.126 nan 8.230 nan 0.000 0.441 119 V N -0.175 119.713 119.914 -0.043 0.000 2.392 119 V HA -0.294 3.826 4.120 -0.000 0.000 0.249 119 V C 2.643 178.827 176.094 0.151 0.000 1.059 119 V CA 2.048 64.346 62.300 -0.003 0.000 1.051 119 V CB -0.564 31.170 31.823 -0.149 0.000 0.658 119 V HN 0.689 nan 8.190 nan 0.000 0.455 120 S N -0.386 115.430 115.700 0.193 0.000 2.447 120 S HA -0.238 4.232 4.470 -0.000 0.000 0.233 120 S C 1.733 176.350 174.600 0.027 0.000 1.006 120 S CA 1.211 59.484 58.200 0.121 0.000 0.957 120 S CB -0.441 62.718 63.200 -0.069 0.000 0.773 120 S HN 0.724 nan 8.310 nan 0.000 0.507 121 Q N 0.185 120.002 119.800 0.029 0.000 2.482 121 Q HA 0.261 4.601 4.340 -0.000 0.000 0.209 121 Q C 1.565 177.582 176.000 0.029 0.000 0.961 121 Q CA 0.371 56.182 55.803 0.013 0.000 0.945 121 Q CB -0.267 28.476 28.738 0.008 0.000 1.012 121 Q HN 0.588 nan 8.270 nan 0.000 0.515 122 L N -0.652 120.605 121.223 0.056 0.000 2.418 122 L HA 0.065 4.405 4.340 -0.000 0.000 0.218 122 L C 0.934 177.838 176.870 0.056 0.000 1.125 122 L CA 0.545 55.418 54.840 0.054 0.000 0.835 122 L CB 0.543 42.639 42.059 0.062 0.000 0.953 122 L HN 0.002 nan 8.230 nan 0.000 0.454 123 T N -2.690 111.901 114.554 0.062 0.000 2.770 123 T HA 0.156 4.506 4.350 -0.000 0.000 0.323 123 T C 0.388 175.099 174.700 0.019 0.000 1.683 123 T CA 0.069 62.199 62.100 0.051 0.000 1.024 123 T CB 1.170 70.086 68.868 0.081 0.000 1.557 123 T HN 0.046 nan 8.240 nan 0.000 0.494 124 T N -0.293 114.264 114.554 0.004 0.000 3.001 124 T HA 0.361 4.711 4.350 -0.000 0.000 0.251 124 T C 0.412 175.105 174.700 -0.011 0.000 1.040 124 T CA -0.116 61.967 62.100 -0.028 0.000 0.985 124 T CB -0.105 68.750 68.868 -0.023 0.000 1.011 124 T HN 0.493 nan 8.240 nan 0.000 0.509 125 K N 2.529 122.944 120.400 0.026 0.000 2.315 125 K HA 0.194 4.513 4.320 -0.000 0.000 0.291 125 K C 0.833 177.484 176.600 0.085 0.000 1.074 125 K CA -0.363 55.950 56.287 0.044 0.000 0.936 125 K CB 0.818 33.347 32.500 0.048 0.000 1.049 125 K HN 0.088 nan 8.250 nan 0.000 0.471 126 E N 2.800 123.041 120.200 0.070 0.000 2.070 126 E HA -0.188 4.162 4.350 -0.000 0.000 0.197 126 E C -0.929 175.782 176.600 0.186 0.000 1.004 126 E CA 1.707 58.180 56.400 0.122 0.000 0.805 126 E CB -1.142 28.605 29.700 0.078 0.000 0.744 126 E HN 0.504 nan 8.360 nan 0.000 0.451 127 P HA -0.151 nan 4.420 nan 0.000 0.214 127 P C 1.799 179.170 177.300 0.119 0.000 1.163 127 P CA 0.844 63.996 63.100 0.086 0.000 0.883 127 P CB -0.121 31.603 31.700 0.039 0.000 0.788 128 L N -1.501 119.790 121.223 0.113 0.000 2.017 128 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 128 L C 2.424 179.377 176.870 0.138 0.000 1.073 128 L CA 1.749 56.652 54.840 0.106 0.000 0.745 128 L CB -1.742 40.370 42.059 0.088 0.000 0.894 128 L HN -0.085 nan 8.230 nan 0.000 0.432 129 Y N -0.494 119.838 120.300 0.053 0.000 2.114 129 Y HA -0.340 4.210 4.550 -0.000 0.000 0.282 129 Y C 2.870 178.802 175.900 0.053 0.000 1.165 129 Y CA 2.356 60.477 58.100 0.035 0.000 1.148 129 Y CB -0.695 37.776 38.460 0.018 0.000 0.972 129 Y HN 0.451 nan 8.280 nan 0.000 0.504 130 H N 0.418 119.486 119.070 -0.004 0.000 2.352 130 H HA -0.164 4.392 4.556 0.000 0.000 0.299 130 H C 1.647 176.904 175.328 -0.118 0.000 1.097 130 H CA 2.029 58.026 56.048 -0.084 0.000 1.311 130 H CB -0.200 29.579 29.762 0.028 0.000 1.377 130 H HN 0.408 nan 8.280 nan 0.000 0.504 131 N N 0.624 119.404 118.700 0.132 0.000 2.188 131 N HA -0.092 4.647 4.740 -0.000 0.000 0.184 131 N C 2.425 177.929 175.510 -0.011 0.000 1.018 131 N CA 0.653 53.751 53.050 0.079 0.000 0.858 131 N CB -0.437 38.090 38.487 0.066 0.000 0.989 131 N HN 0.365 nan 8.380 nan 0.000 0.426 132 L N 0.477 121.658 121.223 -0.070 0.000 2.083 132 L HA -0.079 4.261 4.340 -0.000 0.000 0.209 132 L C 2.021 178.805 176.870 -0.142 0.000 1.083 132 L CA 0.714 55.502 54.840 -0.087 0.000 0.752 132 L CB -0.307 41.699 42.059 -0.087 0.000 0.899 132 L HN 0.121 nan 8.230 nan 0.000 0.433 133 I N -0.177 120.193 120.570 -0.333 0.000 2.315 133 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 133 I C 2.502 178.550 176.117 -0.115 0.000 1.117 133 I CA 1.531 62.632 61.300 -0.333 0.000 1.404 133 I CB -1.078 36.575 38.000 -0.578 0.000 1.071 133 I HN 0.285 nan 8.210 nan 0.000 0.419 134 T N 1.442 115.934 114.554 -0.102 0.000 2.746 134 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 134 T C 2.063 176.776 174.700 0.022 0.000 1.039 134 T CA 1.191 63.279 62.100 -0.020 0.000 1.142 134 T CB -0.188 68.699 68.868 0.031 0.000 0.866 134 T HN 0.205 nan 8.240 nan 0.000 0.444 135 I N 0.286 120.872 120.570 0.027 0.000 2.142 135 I HA -0.147 4.023 4.170 -0.000 0.000 0.240 135 I C 2.120 178.267 176.117 0.050 0.000 1.078 135 I CA 1.436 62.755 61.300 0.033 0.000 1.343 135 I CB -0.408 37.611 38.000 0.032 0.000 1.046 135 I HN 0.155 nan 8.210 nan 0.000 0.405 136 F N 1.995 121.891 119.950 -0.090 0.000 2.065 136 F HA -0.346 4.181 4.527 -0.000 0.000 0.298 136 F C 2.458 178.201 175.800 -0.096 0.000 1.112 136 F CA 2.148 60.089 58.000 -0.099 0.000 1.212 136 F CB -0.376 38.553 39.000 -0.119 0.000 0.975 136 F HN 0.078 nan 8.300 nan 0.000 0.476 137 N N 0.651 119.487 118.700 0.227 0.000 2.084 137 N HA -0.200 4.540 4.740 -0.000 0.000 0.190 137 N C 1.746 177.248 175.510 -0.012 0.000 1.030 137 N CA 1.989 55.105 53.050 0.110 0.000 0.849 137 N CB -0.330 38.206 38.487 0.082 0.000 1.012 137 N HN 0.521 nan 8.380 nan 0.000 0.423 138 E N -0.018 120.176 120.200 -0.010 0.000 2.051 138 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 138 E C 1.617 178.182 176.600 -0.058 0.000 0.991 138 E CA 0.928 57.313 56.400 -0.025 0.000 0.799 138 E CB -0.011 29.683 29.700 -0.009 0.000 0.748 138 E HN 0.379 nan 8.360 nan 0.000 0.449 139 E N 0.468 120.612 120.200 -0.094 0.000 2.208 139 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 139 E C 2.109 178.605 176.600 -0.174 0.000 0.988 139 E CA 0.371 56.698 56.400 -0.123 0.000 0.828 139 E CB -0.004 29.619 29.700 -0.129 0.000 0.763 139 E HN 0.217 nan 8.360 nan 0.000 0.478 140 L N 0.687 121.757 121.223 -0.255 0.000 2.093 140 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 140 L C 2.344 179.201 176.870 -0.022 0.000 1.085 140 L CA 1.108 55.807 54.840 -0.236 0.000 0.755 140 L CB -0.777 41.058 42.059 -0.373 0.000 0.904 140 L HN 0.141 nan 8.230 nan 0.000 0.435 141 I N -0.070 120.470 120.570 -0.050 0.000 2.202 141 I HA -0.316 3.854 4.170 -0.000 0.000 0.242 141 I C 2.172 178.291 176.117 0.003 0.000 1.091 141 I CA 0.982 62.275 61.300 -0.011 0.000 1.368 141 I CB -0.265 37.721 38.000 -0.024 0.000 1.058 141 I HN 0.341 nan 8.210 nan 0.000 0.410 142 N N 1.060 119.742 118.700 -0.030 0.000 2.104 142 N HA -0.153 4.587 4.740 -0.000 0.000 0.190 142 N C 1.953 177.430 175.510 -0.056 0.000 1.024 142 N CA 1.271 54.298 53.050 -0.038 0.000 0.853 142 N CB -0.559 37.902 38.487 -0.043 0.000 1.008 142 N HN 0.298 nan 8.380 nan 0.000 0.424 143 L N 0.511 121.682 121.223 -0.086 0.000 2.012 143 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 143 L C 2.301 179.052 176.870 -0.198 0.000 1.073 143 L CA 1.290 56.036 54.840 -0.157 0.000 0.748 143 L CB -0.531 41.380 42.059 -0.246 0.000 0.891 143 L HN 0.367 nan 8.230 nan 0.000 0.431 144 H N -0.442 118.563 119.070 -0.109 0.000 2.423 144 H HA -0.058 4.498 4.556 -0.000 0.000 0.297 144 H C 2.477 177.760 175.328 -0.075 0.000 1.075 144 H CA 1.087 57.087 56.048 -0.079 0.000 1.342 144 H CB 0.124 29.845 29.762 -0.068 0.000 1.395 144 H HN 0.326 nan 8.280 nan 0.000 0.530 145 R N -0.039 120.471 120.500 0.016 0.000 2.070 145 R HA -0.085 4.255 4.340 -0.000 0.000 0.233 145 R C 2.706 178.944 176.300 -0.103 0.000 1.137 145 R CA 1.106 57.182 56.100 -0.039 0.000 0.945 145 R CB -0.458 29.819 30.300 -0.040 0.000 0.845 145 R HN 0.255 nan 8.270 nan 0.000 0.430 146 G N 0.433 109.165 108.800 -0.113 0.000 2.418 146 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.217 146 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.217 146 G C 1.376 176.164 174.900 -0.186 0.000 1.158 146 G CA 0.675 45.678 45.100 -0.161 0.000 0.771 146 G HN 0.260 nan 8.290 nan 0.000 0.545 147 Q N 0.640 120.353 119.800 -0.145 0.000 2.124 147 Q HA 0.055 4.395 4.340 -0.000 0.000 0.202 147 Q C 2.523 178.458 176.000 -0.108 0.000 0.977 147 Q CA 2.011 57.740 55.803 -0.124 0.000 0.850 147 Q CB -0.878 27.777 28.738 -0.138 0.000 0.901 147 Q HN 0.311 nan 8.270 nan 0.000 0.429 148 G N 0.386 109.130 108.800 -0.092 0.000 2.418 148 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 148 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 148 G C 1.332 176.153 174.900 -0.132 0.000 1.158 148 G CA 0.922 45.989 45.100 -0.056 0.000 0.771 148 G HN 0.376 nan 8.290 nan 0.000 0.545 149 L N -0.039 120.992 121.223 -0.320 0.000 2.044 149 L HA -0.019 4.321 4.340 -0.000 0.000 0.205 149 L C 2.553 178.909 176.870 -0.857 0.000 1.075 149 L CA 1.280 55.689 54.840 -0.718 0.000 0.747 149 L CB -0.381 41.098 42.059 -0.967 0.000 0.903 149 L HN 0.151 nan 8.230 nan 0.000 0.435 150 D N 0.444 120.536 120.400 -0.513 0.000 2.123 150 D HA -0.187 4.452 4.640 -0.000 0.000 0.196 150 D C 2.156 178.453 176.300 -0.006 0.000 0.992 150 D CA 1.287 55.171 54.000 -0.193 0.000 0.833 150 D CB 0.056 40.812 40.800 -0.073 0.000 0.954 150 D HN 0.233 nan 8.370 nan 0.000 0.455 151 I N -0.726 119.831 120.570 -0.022 0.000 2.286 151 I HA -0.226 3.943 4.170 -0.000 0.000 0.245 151 I C 1.976 178.161 176.117 0.114 0.000 1.104 151 I CA 0.659 61.986 61.300 0.045 0.000 1.397 151 I CB -0.287 37.738 38.000 0.042 0.000 1.072 151 I HN 0.085 nan 8.210 nan 0.000 0.417 152 Y N 1.063 121.395 120.300 0.054 0.000 2.114 152 Y HA -0.296 4.254 4.550 0.000 0.000 0.284 152 Y C 2.339 178.485 175.900 0.411 0.000 1.143 152 Y CA 1.792 60.040 58.100 0.246 0.000 1.135 152 Y CB -0.255 38.235 38.460 0.051 0.000 0.980 152 Y HN 0.098 nan 8.280 nan 0.000 0.499 153 W N 0.780 122.292 121.300 0.354 0.000 2.318 153 W HA -0.235 4.425 4.660 -0.000 0.000 0.313 153 W C 2.734 179.317 176.519 0.107 0.000 1.221 153 W CA 1.779 59.270 57.345 0.245 0.000 1.266 153 W CB -1.326 28.245 29.460 0.186 0.000 1.150 153 W HN 0.163 nan 8.180 nan 0.000 0.496 154 R N 0.536 121.229 120.500 0.322 0.000 2.062 154 R HA -0.152 4.188 4.340 -0.000 0.000 0.231 154 R C 1.613 177.903 176.300 -0.016 0.000 1.136 154 R CA 2.138 58.318 56.100 0.133 0.000 0.948 154 R CB -0.601 29.760 30.300 0.101 0.000 0.845 154 R HN -0.067 nan 8.270 nan 0.000 0.430 155 D N -0.604 119.725 120.400 -0.117 0.000 2.269 155 D HA -0.099 4.541 4.640 -0.000 0.000 0.208 155 D C 0.781 176.632 176.300 -0.749 0.000 0.963 155 D CA 0.990 54.746 54.000 -0.406 0.000 0.864 155 D CB 0.072 40.576 40.800 -0.494 0.000 0.936 155 D HN 0.256 nan 8.370 nan 0.000 0.505 156 F N -0.155 119.666 119.950 -0.215 0.000 2.661 156 F HA 0.232 4.759 4.527 -0.000 0.000 0.306 156 F C 0.566 176.341 175.800 -0.042 0.000 1.094 156 F CA -0.781 57.101 58.000 -0.198 0.000 1.254 156 F CB 0.076 38.798 39.000 -0.464 0.000 1.040 156 F HN -0.181 nan 8.300 nan 0.000 0.562 157 L N 4.171 125.430 121.223 0.059 0.000 2.543 157 L HA 0.085 4.425 4.340 -0.000 0.000 0.285 157 L C -1.447 175.446 176.870 0.038 0.000 1.236 157 L CA -0.693 54.186 54.840 0.065 0.000 0.871 157 L CB 0.280 42.353 42.059 0.023 0.000 1.121 157 L HN -0.120 nan 8.230 nan 0.000 0.501 158 P HA 0.031 nan 4.420 nan 0.000 0.249 158 P C 0.562 177.918 177.300 0.092 0.000 1.583 158 P CA -0.059 63.076 63.100 0.057 0.000 0.988 158 P CB 0.272 31.999 31.700 0.044 0.000 1.530 159 E N 0.777 121.065 120.200 0.147 0.000 2.097 159 E HA -0.121 4.229 4.350 -0.000 0.000 0.196 159 E C 0.108 176.800 176.600 0.153 0.000 1.000 159 E CA 0.993 57.499 56.400 0.176 0.000 0.804 159 E CB 0.014 29.882 29.700 0.280 0.000 0.740 159 E HN 0.321 nan 8.360 nan 0.000 0.454 160 I N 1.693 122.363 120.570 0.167 0.000 2.466 160 I HA 0.226 4.396 4.170 -0.000 0.000 0.289 160 I C -0.759 175.298 176.117 -0.099 0.000 1.026 160 I CA -0.812 60.522 61.300 0.057 0.000 1.078 160 I CB 2.081 40.170 38.000 0.149 0.000 1.249 160 I HN -0.025 nan 8.210 nan 0.000 0.429 161 I N 7.931 128.415 120.570 -0.143 0.000 2.337 161 I HA 0.312 4.482 4.170 -0.000 0.000 0.285 161 I C -2.050 173.870 176.117 -0.328 0.000 1.041 161 I CA -2.232 58.953 61.300 -0.191 0.000 1.199 161 I CB 0.603 38.562 38.000 -0.069 0.000 1.370 161 I HN 0.235 nan 8.210 nan 0.000 0.470 162 P HA 0.175 nan 4.420 nan 0.000 0.271 162 P C 0.114 177.208 177.300 -0.344 0.000 1.218 162 P CA -0.028 62.679 63.100 -0.655 0.000 0.780 162 P CB 0.668 31.591 31.700 -1.295 0.000 0.901 163 T N -1.664 112.755 114.554 -0.225 0.000 2.824 163 T HA 0.095 4.445 4.350 -0.000 0.000 0.277 163 T C 1.315 175.950 174.700 -0.107 0.000 0.975 163 T CA -0.403 61.609 62.100 -0.147 0.000 0.966 163 T CB 0.702 69.522 68.868 -0.079 0.000 1.054 163 T HN 0.481 nan 8.240 nan 0.000 0.533 164 Q N -0.130 119.603 119.800 -0.110 0.000 2.084 164 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 164 Q C 2.197 178.269 176.000 0.121 0.000 0.978 164 Q CA 1.919 57.677 55.803 -0.075 0.000 0.844 164 Q CB -0.168 28.513 28.738 -0.095 0.000 0.898 164 Q HN 0.910 nan 8.270 nan 0.000 0.426 165 E N -0.148 120.114 120.200 0.102 0.000 2.077 165 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 165 E C 1.991 178.692 176.600 0.167 0.000 0.989 165 E CA 1.393 57.878 56.400 0.142 0.000 0.800 165 E CB -0.073 29.688 29.700 0.101 0.000 0.746 165 E HN 0.439 nan 8.360 nan 0.000 0.452 166 M N -0.409 119.274 119.600 0.140 0.000 2.117 166 M HA -0.155 4.325 4.480 -0.000 0.000 0.262 166 M C 2.214 178.741 176.300 0.379 0.000 1.065 166 M CA 1.488 56.918 55.300 0.216 0.000 1.114 166 M CB -0.395 32.261 32.600 0.092 0.000 1.361 166 M HN 0.245 nan 8.290 nan 0.000 0.408 167 Y N 1.230 121.635 120.300 0.174 0.000 2.145 167 Y HA -0.214 4.336 4.550 -0.000 0.000 0.286 167 Y C 1.898 177.958 175.900 0.268 0.000 1.145 167 Y CA 1.664 59.936 58.100 0.287 0.000 1.148 167 Y CB -0.229 38.313 38.460 0.137 0.000 0.981 167 Y HN 0.067 nan 8.280 nan 0.000 0.507 168 L N 0.288 121.734 121.223 0.371 0.000 2.083 168 L HA -0.256 4.084 4.340 -0.000 0.000 0.209 168 L C 2.041 178.972 176.870 0.101 0.000 1.083 168 L CA 1.298 56.286 54.840 0.246 0.000 0.752 168 L CB -0.619 41.627 42.059 0.310 0.000 0.899 168 L HN 0.319 nan 8.230 nan 0.000 0.433 169 N N -0.357 118.419 118.700 0.126 0.000 2.188 169 N HA -0.178 4.562 4.740 -0.000 0.000 0.184 169 N C 1.822 177.347 175.510 0.026 0.000 1.018 169 N CA 1.080 54.178 53.050 0.079 0.000 0.858 169 N CB -0.238 38.311 38.487 0.102 0.000 0.989 169 N HN 0.269 nan 8.380 nan 0.000 0.426 170 M N 0.948 120.567 119.600 0.032 0.000 2.117 170 M HA -0.074 4.406 4.480 -0.000 0.000 0.262 170 M C 1.579 177.794 176.300 -0.142 0.000 1.065 170 M CA 1.237 56.484 55.300 -0.089 0.000 1.114 170 M CB -0.439 32.079 32.600 -0.136 0.000 1.361 170 M HN -0.129 nan 8.290 nan 0.000 0.408 171 V N 1.039 120.832 119.914 -0.202 0.000 2.407 171 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 171 V C 2.752 178.793 176.094 -0.089 0.000 1.055 171 V CA 1.511 63.701 62.300 -0.183 0.000 1.049 171 V CB -0.757 30.927 31.823 -0.233 0.000 0.662 171 V HN 0.481 nan 8.190 nan 0.000 0.455 172 M N -0.216 119.349 119.600 -0.058 0.000 2.149 172 M HA -0.171 4.309 4.480 -0.000 0.000 0.261 172 M C 2.054 178.332 176.300 -0.038 0.000 1.064 172 M CA 1.667 56.944 55.300 -0.038 0.000 1.102 172 M CB -1.265 31.327 32.600 -0.012 0.000 1.369 172 M HN 0.494 nan 8.290 nan 0.000 0.408 173 N N -0.229 118.441 118.700 -0.049 0.000 2.132 173 N HA -0.126 4.614 4.740 -0.000 0.000 0.187 173 N C 1.771 177.244 175.510 -0.061 0.000 1.038 173 N CA 1.004 54.022 53.050 -0.054 0.000 0.846 173 N CB -0.192 38.255 38.487 -0.067 0.000 1.012 173 N HN 0.370 nan 8.380 nan 0.000 0.429 174 K N 0.637 120.991 120.400 -0.077 0.000 2.025 174 K HA -0.054 4.266 4.320 -0.000 0.000 0.207 174 K C 1.600 178.191 176.600 -0.016 0.000 1.049 174 K CA 1.487 57.732 56.287 -0.070 0.000 0.933 174 K CB 0.054 32.503 32.500 -0.086 0.000 0.714 174 K HN 0.102 nan 8.250 nan 0.000 0.438 175 T N -0.769 113.790 114.554 0.009 0.000 3.010 175 T HA 0.044 4.394 4.350 -0.000 0.000 0.252 175 T C 1.758 176.543 174.700 0.142 0.000 1.047 175 T CA 0.721 62.879 62.100 0.097 0.000 1.140 175 T CB -0.026 68.889 68.868 0.079 0.000 0.885 175 T HN 0.429 nan 8.240 nan 0.000 0.464 176 G N 1.418 110.235 108.800 0.029 0.000 2.422 176 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.218 176 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.218 176 G C 1.732 176.681 174.900 0.082 0.000 1.146 176 G CA 0.926 46.046 45.100 0.033 0.000 0.769 176 G HN 0.540 nan 8.290 nan 0.000 0.547 177 G N 0.840 109.655 108.800 0.026 0.000 2.513 177 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.219 177 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.219 177 G C 1.726 176.606 174.900 -0.033 0.000 1.160 177 G CA 0.883 45.970 45.100 -0.022 0.000 0.767 177 G HN 0.401 nan 8.290 nan 0.000 0.571 178 L N -1.049 120.165 121.223 -0.016 0.000 2.072 178 L HA 0.097 4.437 4.340 -0.000 0.000 0.205 178 L C 2.803 179.584 176.870 -0.149 0.000 1.079 178 L CA 0.937 55.709 54.840 -0.112 0.000 0.752 178 L CB -0.275 41.686 42.059 -0.163 0.000 0.906 178 L HN 0.244 nan 8.230 nan 0.000 0.436 179 F N 0.144 120.024 119.950 -0.117 0.000 2.102 179 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 179 F C 2.771 178.524 175.800 -0.078 0.000 1.105 179 F CA 1.389 59.323 58.000 -0.111 0.000 1.239 179 F CB -0.285 38.644 39.000 -0.119 0.000 0.991 179 F HN -0.036 nan 8.300 nan 0.000 0.474 180 R N -0.313 120.254 120.500 0.111 0.000 2.092 180 R HA -0.133 4.207 4.340 -0.000 0.000 0.231 180 R C 2.102 178.404 176.300 0.002 0.000 1.119 180 R CA 1.068 57.197 56.100 0.049 0.000 0.970 180 R CB -0.802 29.517 30.300 0.031 0.000 0.864 180 R HN 0.229 nan 8.270 nan 0.000 0.440 181 L N 1.107 122.308 121.223 -0.036 0.000 1.990 181 L HA -0.191 4.149 4.340 -0.000 0.000 0.213 181 L C 1.863 178.706 176.870 -0.046 0.000 1.072 181 L CA 2.070 56.873 54.840 -0.063 0.000 0.755 181 L CB -1.020 40.963 42.059 -0.127 0.000 0.889 181 L HN 0.080 nan 8.230 nan 0.000 0.432 182 T N 0.007 114.518 114.554 -0.072 0.000 2.652 182 T HA -0.226 4.124 4.350 -0.000 0.000 0.267 182 T C 1.839 176.521 174.700 -0.030 0.000 1.039 182 T CA 1.937 63.996 62.100 -0.068 0.000 1.153 182 T CB -0.549 68.244 68.868 -0.124 0.000 0.863 182 T HN 0.358 nan 8.240 nan 0.000 0.428 183 L N 1.083 122.299 121.223 -0.011 0.000 2.027 183 L HA 0.001 4.341 4.340 -0.000 0.000 0.206 183 L C 2.538 179.411 176.870 0.005 0.000 1.074 183 L CA 1.668 56.513 54.840 0.008 0.000 0.745 183 L CB -0.377 41.709 42.059 0.045 0.000 0.898 183 L HN 0.063 nan 8.230 nan 0.000 0.433 184 R N -0.702 119.805 120.500 0.011 0.000 2.105 184 R HA -0.140 4.200 4.340 -0.000 0.000 0.239 184 R C 2.263 178.574 176.300 0.018 0.000 1.135 184 R CA 1.648 57.757 56.100 0.016 0.000 0.967 184 R CB -0.581 29.730 30.300 0.018 0.000 0.861 184 R HN 0.399 nan 8.270 nan 0.000 0.442 185 L N 0.080 121.311 121.223 0.014 0.000 2.056 185 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 185 L C 2.533 179.416 176.870 0.021 0.000 1.078 185 L CA 1.340 56.193 54.840 0.022 0.000 0.749 185 L CB -0.297 41.777 42.059 0.025 0.000 0.901 185 L HN 0.230 nan 8.230 nan 0.000 0.433 186 M N -0.726 118.879 119.600 0.010 0.000 2.117 186 M HA -0.219 4.261 4.480 -0.000 0.000 0.262 186 M C 2.097 178.406 176.300 0.014 0.000 1.065 186 M CA 1.743 57.047 55.300 0.007 0.000 1.114 186 M CB -0.383 32.211 32.600 -0.010 0.000 1.361 186 M HN 0.188 nan 8.290 nan 0.000 0.408 187 E N 0.234 120.437 120.200 0.004 0.000 2.150 187 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 187 E C 2.019 178.666 176.600 0.078 0.000 0.985 187 E CA 1.109 57.522 56.400 0.022 0.000 0.814 187 E CB -0.094 29.602 29.700 -0.007 0.000 0.752 187 E HN 0.508 nan 8.360 nan 0.000 0.466 188 A N 0.707 123.560 122.820 0.055 0.000 1.968 188 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 188 A C 2.030 179.649 177.584 0.057 0.000 1.169 188 A CA 0.680 52.751 52.037 0.057 0.000 0.638 188 A CB -0.200 18.826 19.000 0.044 0.000 0.812 188 A HN 0.125 nan 8.150 nan 0.000 0.446 189 L N -0.429 120.826 121.223 0.053 0.000 2.446 189 L HA 0.060 4.400 4.340 -0.000 0.000 0.219 189 L C 1.319 178.222 176.870 0.056 0.000 1.116 189 L CA 0.080 54.949 54.840 0.049 0.000 0.844 189 L CB -0.168 41.915 42.059 0.040 0.000 0.970 189 L HN 0.326 nan 8.230 nan 0.000 0.457 190 S N 1.568 117.317 115.700 0.081 0.000 2.596 190 S HA 0.028 4.498 4.470 -0.000 0.000 0.298 190 S C -0.851 173.792 174.600 0.072 0.000 1.255 190 S CA -1.092 57.173 58.200 0.108 0.000 1.083 190 S CB 0.590 63.932 63.200 0.236 0.000 0.837 190 S HN 0.108 nan 8.310 nan 0.000 0.499 191 P HA 0.025 nan 4.420 nan 0.000 0.224 191 P C 0.257 177.549 177.300 -0.013 0.000 1.157 191 P CA 0.255 63.364 63.100 0.015 0.000 0.799 191 P CB -0.023 31.686 31.700 0.015 0.000 0.809 196 G N 2.064 110.946 108.800 0.136 0.000 2.632 196 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.224 196 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.224 196 G C -0.079 174.856 174.900 0.060 0.000 1.341 196 G CA -0.201 44.929 45.100 0.051 0.000 0.880 196 G HN 0.927 nan 8.290 nan 0.000 0.566 197 H N -0.230 118.876 119.070 0.060 0.000 2.679 197 H HA 0.618 5.174 4.556 -0.000 0.000 0.369 197 H C 0.832 176.186 175.328 0.044 0.000 1.178 197 H CA 0.341 56.422 56.048 0.055 0.000 1.419 197 H CB 0.703 30.485 29.762 0.033 0.000 1.458 197 H HN 0.843 nan 8.280 nan 0.000 0.605 198 S N 0.660 116.424 115.700 0.107 0.000 2.558 198 S HA 0.013 4.483 4.470 -0.000 0.000 0.288 198 S C 1.297 175.944 174.600 0.078 0.000 1.318 198 S CA -0.718 57.507 58.200 0.042 0.000 1.056 198 S CB -0.168 63.090 63.200 0.096 0.000 0.853 198 S HN 0.583 nan 8.310 nan 0.000 0.505 199 L N 5.397 126.619 121.223 -0.001 0.000 2.629 199 L HA 0.086 4.426 4.340 -0.000 0.000 0.230 199 L C 1.796 178.784 176.870 0.196 0.000 1.151 199 L CA -0.145 54.755 54.840 0.100 0.000 0.924 199 L CB -0.326 41.748 42.059 0.024 0.000 1.137 199 L HN 0.556 nan 8.230 nan 0.000 0.457 200 V N 1.038 121.038 119.914 0.142 0.000 2.255 200 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 200 V C 0.018 176.184 176.094 0.121 0.000 1.051 200 V CA 2.130 64.500 62.300 0.116 0.000 1.018 200 V CB -1.286 30.587 31.823 0.083 0.000 0.641 200 V HN 0.369 nan 8.190 nan 0.000 0.445 201 P HA -0.226 nan 4.420 nan 0.000 0.216 201 P C 1.757 179.106 177.300 0.081 0.000 1.157 201 P CA 1.757 64.930 63.100 0.122 0.000 0.880 201 P CB -0.168 31.662 31.700 0.217 0.000 0.791 202 F N -0.329 119.646 119.950 0.042 0.000 2.102 202 F HA -0.173 4.354 4.527 0.000 0.000 0.298 202 F C 2.029 177.803 175.800 -0.044 0.000 1.105 202 F CA 1.284 59.277 58.000 -0.011 0.000 1.239 202 F CB -0.894 38.160 39.000 0.090 0.000 0.991 202 F HN -0.244 nan 8.300 nan 0.000 0.474 203 I N 0.939 121.524 120.570 0.024 0.000 2.394 203 I HA -0.282 3.888 4.170 -0.000 0.000 0.251 203 I C 1.999 177.978 176.117 -0.229 0.000 1.136 203 I CA 1.508 62.740 61.300 -0.114 0.000 1.425 203 I CB -0.792 37.284 38.000 0.126 0.000 1.079 203 I HN 0.223 nan 8.210 nan 0.000 0.425 204 N N -0.296 118.313 118.700 -0.151 0.000 2.120 204 N HA -0.219 4.521 4.740 -0.000 0.000 0.188 204 N C 1.782 177.128 175.510 -0.273 0.000 1.024 204 N CA 1.180 54.128 53.050 -0.169 0.000 0.852 204 N CB -0.160 38.275 38.487 -0.087 0.000 1.003 204 N HN 0.217 nan 8.380 nan 0.000 0.424 205 L N 0.873 121.903 121.223 -0.322 0.000 2.093 205 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 205 L C 1.912 178.519 176.870 -0.437 0.000 1.085 205 L CA 1.151 55.775 54.840 -0.360 0.000 0.755 205 L CB -0.543 41.267 42.059 -0.415 0.000 0.904 205 L HN 0.157 nan 8.230 nan 0.000 0.435 206 L N -0.231 120.623 121.223 -0.615 0.000 2.046 206 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 206 L C 2.331 178.795 176.870 -0.676 0.000 1.077 206 L CA 2.082 56.550 54.840 -0.620 0.000 0.747 206 L CB -1.295 40.343 42.059 -0.700 0.000 0.896 206 L HN 0.321 nan 8.230 nan 0.000 0.432 207 G N -0.714 107.511 108.800 -0.959 0.000 2.422 207 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 207 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 207 G C 1.609 176.265 174.900 -0.406 0.000 1.140 207 G CA 1.043 45.479 45.100 -1.107 0.000 0.775 207 G HN 0.466 nan 8.290 nan 0.000 0.545 208 I N 0.281 120.679 120.570 -0.287 0.000 2.233 208 I HA -0.061 4.109 4.170 -0.000 0.000 0.243 208 I C 2.607 178.655 176.117 -0.115 0.000 1.093 208 I CA 0.658 61.881 61.300 -0.129 0.000 1.380 208 I CB -0.150 37.797 38.000 -0.089 0.000 1.067 208 I HN 0.118 nan 8.210 nan 0.000 0.413 209 I N -0.223 120.248 120.570 -0.164 0.000 2.208 209 I HA -0.351 3.819 4.170 -0.000 0.000 0.245 209 I C 2.613 178.656 176.117 -0.123 0.000 1.097 209 I CA 1.623 62.834 61.300 -0.148 0.000 1.363 209 I CB -0.433 37.471 38.000 -0.160 0.000 1.051 209 I HN 0.215 nan 8.210 nan 0.000 0.413 210 Y N 1.538 121.722 120.300 -0.193 0.000 2.145 210 Y HA -0.353 4.197 4.550 -0.000 0.000 0.286 210 Y C 2.718 178.599 175.900 -0.032 0.000 1.145 210 Y CA 2.166 60.203 58.100 -0.105 0.000 1.148 210 Y CB -0.356 38.026 38.460 -0.131 0.000 0.981 210 Y HN 0.131 nan 8.280 nan 0.000 0.507 211 Q N 0.496 120.265 119.800 -0.052 0.000 2.046 211 Q HA -0.139 4.201 4.340 -0.000 0.000 0.200 211 Q C 2.103 178.093 176.000 -0.016 0.000 0.975 211 Q CA 2.355 58.152 55.803 -0.009 0.000 0.836 211 Q CB -0.562 28.222 28.738 0.077 0.000 0.896 211 Q HN 0.662 nan 8.270 nan 0.000 0.428 212 I N -0.116 120.430 120.570 -0.039 0.000 2.315 212 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 212 I C 2.566 178.623 176.117 -0.099 0.000 1.117 212 I CA 1.244 62.484 61.300 -0.100 0.000 1.404 212 I CB -0.364 37.408 38.000 -0.381 0.000 1.071 212 I HN 0.229 nan 8.210 nan 0.000 0.419 213 R N 1.065 121.474 120.500 -0.151 0.000 2.096 213 R HA -0.219 4.121 4.340 -0.000 0.000 0.235 213 R C 2.055 178.315 176.300 -0.068 0.000 1.127 213 R CA 1.823 57.862 56.100 -0.102 0.000 0.968 213 R CB -0.295 29.909 30.300 -0.160 0.000 0.861 213 R HN 0.339 nan 8.270 nan 0.000 0.440 214 D N 0.395 120.673 120.400 -0.204 0.000 2.087 214 D HA -0.175 4.465 4.640 -0.000 0.000 0.192 214 D C 1.184 177.479 176.300 -0.009 0.000 0.993 214 D CA 1.685 55.588 54.000 -0.161 0.000 0.828 214 D CB -0.120 40.554 40.800 -0.210 0.000 0.968 214 D HN 0.243 nan 8.370 nan 0.000 0.448 215 D N -0.594 119.836 120.400 0.050 0.000 2.123 215 D HA -0.184 4.456 4.640 -0.000 0.000 0.196 215 D C 1.848 178.212 176.300 0.107 0.000 0.992 215 D CA 0.713 54.778 54.000 0.107 0.000 0.833 215 D CB -0.600 40.307 40.800 0.178 0.000 0.954 215 D HN 0.365 nan 8.370 nan 0.000 0.455 216 Y N 1.206 121.494 120.300 -0.020 0.000 2.114 216 Y HA -0.121 4.430 4.550 0.000 0.000 0.284 216 Y C 2.145 178.031 175.900 -0.023 0.000 1.143 216 Y CA 1.359 59.444 58.100 -0.024 0.000 1.135 216 Y CB -0.428 38.000 38.460 -0.054 0.000 0.980 216 Y HN -0.083 nan 8.280 nan 0.000 0.499 217 L N 0.431 121.627 121.223 -0.045 0.000 2.141 217 L HA -0.243 4.097 4.340 -0.000 0.000 0.209 217 L C 2.491 179.289 176.870 -0.121 0.000 1.094 217 L CA 1.383 56.137 54.840 -0.143 0.000 0.763 217 L CB -0.800 41.235 42.059 -0.040 0.000 0.908 217 L HN 0.404 nan 8.230 nan 0.000 0.437 218 N N 0.804 119.468 118.700 -0.059 0.000 2.094 218 N HA -0.212 4.528 4.740 -0.000 0.000 0.191 218 N C 1.825 177.319 175.510 -0.027 0.000 1.023 218 N CA 1.561 54.598 53.050 -0.022 0.000 0.857 218 N CB 0.078 38.575 38.487 0.018 0.000 1.013 218 N HN 0.352 nan 8.380 nan 0.000 0.426 219 L N 0.021 121.197 121.223 -0.079 0.000 2.168 219 L HA -0.004 4.336 4.340 -0.000 0.000 0.203 219 L C 2.478 179.303 176.870 -0.074 0.000 1.078 219 L CA 0.529 55.329 54.840 -0.066 0.000 0.780 219 L CB -0.376 41.629 42.059 -0.090 0.000 0.939 219 L HN -0.006 nan 8.230 nan 0.000 0.451 220 K N 0.820 121.065 120.400 -0.258 0.000 2.026 220 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 220 K C 1.649 178.166 176.600 -0.138 0.000 1.048 220 K CA 1.562 57.671 56.287 -0.297 0.000 0.929 220 K CB -0.223 31.898 32.500 -0.631 0.000 0.713 220 K HN 0.128 nan 8.250 nan 0.000 0.439 221 D N -0.545 119.791 120.400 -0.108 0.000 2.123 221 D HA -0.183 4.457 4.640 -0.000 0.000 0.196 221 D C 1.676 177.972 176.300 -0.006 0.000 0.992 221 D CA 1.036 55.001 54.000 -0.058 0.000 0.833 221 D CB -0.270 40.493 40.800 -0.062 0.000 0.954 221 D HN 0.221 nan 8.370 nan 0.000 0.455 222 F N 1.108 121.005 119.950 -0.089 0.000 2.146 222 F HA -0.055 4.472 4.527 -0.000 0.000 0.298 222 F C 1.424 177.198 175.800 -0.043 0.000 1.096 222 F CA 0.837 58.809 58.000 -0.046 0.000 1.275 222 F CB -0.022 38.969 39.000 -0.014 0.000 1.008 222 F HN -0.139 nan 8.300 nan 0.000 0.480 231 A N 1.010 123.969 122.820 0.231 0.000 2.596 231 A HA -0.325 3.995 4.320 -0.000 0.000 0.300 231 A C 1.423 179.013 177.584 0.010 0.000 1.495 231 A CA 1.491 53.494 52.037 -0.057 0.000 0.769 231 A CB -2.144 16.513 19.000 -0.573 0.000 1.047 231 A HN 0.683 nan 8.150 nan 0.000 0.436 232 E N 0.390 120.758 120.200 0.280 0.000 2.265 232 E HA -0.149 4.201 4.350 -0.000 0.000 0.196 232 E C 1.214 177.839 176.600 0.041 0.000 0.996 232 E CA 1.617 58.084 56.400 0.111 0.000 0.832 232 E CB -0.091 29.708 29.700 0.166 0.000 0.756 232 E HN 0.679 nan 8.360 nan 0.000 0.491 233 D N -0.256 120.179 120.400 0.058 0.000 2.218 233 D HA -0.125 4.515 4.640 -0.000 0.000 0.204 233 D C 1.743 178.038 176.300 -0.007 0.000 0.976 233 D CA 0.807 54.829 54.000 0.035 0.000 0.853 233 D CB -0.049 40.782 40.800 0.051 0.000 0.939 233 D HN 0.375 nan 8.370 nan 0.000 0.481 234 I N 0.481 121.020 120.570 -0.052 0.000 2.286 234 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 234 I C 2.177 178.252 176.117 -0.071 0.000 1.104 234 I CA 0.908 62.163 61.300 -0.076 0.000 1.397 234 I CB -0.284 37.636 38.000 -0.133 0.000 1.072 234 I HN -0.068 nan 8.210 nan 0.000 0.417 235 T N -0.012 114.492 114.554 -0.083 0.000 2.788 235 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 235 T C 1.796 176.463 174.700 -0.056 0.000 1.044 235 T CA 1.421 63.473 62.100 -0.079 0.000 1.139 235 T CB -0.223 68.582 68.868 -0.104 0.000 0.867 235 T HN 0.418 nan 8.240 nan 0.000 0.454 236 E N 0.327 120.505 120.200 -0.037 0.000 2.208 236 E HA -0.009 4.341 4.350 -0.000 0.000 0.193 236 E C 1.619 178.210 176.600 -0.016 0.000 0.988 236 E CA 0.694 57.083 56.400 -0.019 0.000 0.828 236 E CB -0.187 29.517 29.700 0.008 0.000 0.763 236 E HN 0.545 nan 8.360 nan 0.000 0.478 237 G N 1.932 110.723 108.800 -0.015 0.000 2.157 237 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.248 237 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.248 237 G C 0.201 175.115 174.900 0.023 0.000 0.979 237 G CA 0.391 45.483 45.100 -0.012 0.000 0.650 237 G HN 0.300 nan 8.290 nan 0.000 0.529 238 K N 0.607 121.034 120.400 0.045 0.000 2.524 238 K HA 0.171 4.491 4.320 -0.000 0.000 0.279 238 K C 0.658 177.327 176.600 0.115 0.000 0.993 238 K CA -0.419 55.926 56.287 0.096 0.000 1.030 238 K CB 0.005 32.566 32.500 0.101 0.000 0.891 238 K HN 0.055 nan 8.250 nan 0.000 0.488 239 L N 5.370 126.707 121.223 0.189 0.000 2.391 239 L HA 0.027 4.367 4.340 -0.000 0.000 0.249 239 L C 0.707 177.724 176.870 0.246 0.000 1.308 239 L CA 0.440 55.389 54.840 0.181 0.000 1.209 239 L CB -1.188 41.017 42.059 0.244 0.000 1.401 239 L HN 0.663 nan 8.230 nan 0.000 0.416 240 S N -0.105 115.690 115.700 0.158 0.000 2.596 240 S HA 0.086 4.556 4.470 -0.000 0.000 0.260 240 S C 1.233 175.810 174.600 -0.039 0.000 1.336 240 S CA -0.372 57.939 58.200 0.184 0.000 0.993 240 S CB 0.692 63.966 63.200 0.123 0.000 0.923 240 S HN 0.387 nan 8.310 nan 0.000 0.567 241 F N 2.410 122.151 119.950 -0.349 0.000 2.095 241 F HA 0.078 4.605 4.527 0.000 0.000 0.298 241 F C -1.065 174.548 175.800 -0.312 0.000 1.104 241 F CA 1.430 58.999 58.000 -0.719 0.000 1.232 241 F CB -1.364 37.282 39.000 -0.591 0.000 0.987 241 F HN 0.461 nan 8.300 nan 0.000 0.475 242 P HA -0.168 nan 4.420 nan 0.000 0.218 242 P C 2.031 179.286 177.300 -0.074 0.000 1.149 242 P CA 1.359 64.469 63.100 0.017 0.000 0.817 242 P CB -0.091 31.666 31.700 0.094 0.000 0.785 243 I N -1.069 119.451 120.570 -0.084 0.000 2.252 243 I HA -0.137 4.033 4.170 -0.000 0.000 0.245 243 I C 2.224 178.244 176.117 -0.161 0.000 1.102 243 I CA 1.338 62.582 61.300 -0.094 0.000 1.385 243 I CB -1.151 36.816 38.000 -0.055 0.000 1.064 243 I HN -0.132 nan 8.210 nan 0.000 0.414 244 V N 0.742 120.509 119.914 -0.245 0.000 2.295 244 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 244 V C 2.627 178.509 176.094 -0.355 0.000 1.049 244 V CA 1.995 64.107 62.300 -0.313 0.000 1.024 244 V CB -0.969 30.596 31.823 -0.431 0.000 0.648 244 V HN 0.491 nan 8.190 nan 0.000 0.447 245 H N 0.796 119.546 119.070 -0.534 0.000 2.319 245 H HA -0.171 4.385 4.556 -0.000 0.000 0.299 245 H C 2.250 177.416 175.328 -0.270 0.000 1.092 245 H CA 2.167 57.907 56.048 -0.513 0.000 1.302 245 H CB -0.072 29.292 29.762 -0.663 0.000 1.373 245 H HN 0.373 nan 8.280 nan 0.000 0.497 246 A N 1.344 124.084 122.820 -0.133 0.000 1.908 246 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 246 A C 2.944 180.493 177.584 -0.059 0.000 1.181 246 A CA 1.492 53.489 52.037 -0.067 0.000 0.627 246 A CB -0.941 18.042 19.000 -0.029 0.000 0.818 246 A HN 0.444 nan 8.150 nan 0.000 0.445 247 L N -0.317 120.838 121.223 -0.113 0.000 2.093 247 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 247 L C 2.363 179.249 176.870 0.027 0.000 1.085 247 L CA 1.196 55.992 54.840 -0.073 0.000 0.755 247 L CB -0.537 41.424 42.059 -0.163 0.000 0.904 247 L HN 0.435 nan 8.230 nan 0.000 0.435 248 N N -0.377 118.250 118.700 -0.122 0.000 2.216 248 N HA -0.176 4.564 4.740 -0.000 0.000 0.183 248 N C 1.834 177.241 175.510 -0.171 0.000 1.017 248 N CA 1.170 54.128 53.050 -0.153 0.000 0.861 248 N CB -0.184 38.166 38.487 -0.229 0.000 0.986 248 N HN 0.196 nan 8.380 nan 0.000 0.428 249 F N 2.621 122.333 119.950 -0.397 0.000 2.069 249 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 249 F C 2.672 178.372 175.800 -0.167 0.000 1.113 249 F CA 2.082 59.868 58.000 -0.356 0.000 1.214 249 F CB -0.767 37.951 39.000 -0.471 0.000 0.978 249 F HN 0.053 nan 8.300 nan 0.000 0.474 250 T N -1.427 113.166 114.554 0.066 0.000 2.746 250 T HA -0.271 4.079 4.350 -0.000 0.000 0.267 250 T C 2.050 176.695 174.700 -0.091 0.000 1.039 250 T CA 1.621 63.742 62.100 0.036 0.000 1.142 250 T CB -0.696 68.283 68.868 0.184 0.000 0.866 250 T HN 0.439 nan 8.240 nan 0.000 0.444 251 K N 1.030 121.371 120.400 -0.100 0.000 2.057 251 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 251 K C 2.312 178.777 176.600 -0.225 0.000 1.049 251 K CA 1.689 57.824 56.287 -0.254 0.000 0.931 251 K CB -0.581 31.752 32.500 -0.277 0.000 0.714 251 K HN 0.333 nan 8.250 nan 0.000 0.440 252 T N 1.211 115.622 114.554 -0.239 0.000 2.821 252 T HA -0.018 4.332 4.350 -0.000 0.000 0.267 252 T C 1.355 175.888 174.700 -0.279 0.000 1.046 252 T CA 1.005 62.956 62.100 -0.249 0.000 1.139 252 T CB 0.053 68.761 68.868 -0.265 0.000 0.871 252 T HN 0.158 nan 8.240 nan 0.000 0.454 253 K N 0.514 120.686 120.400 -0.380 0.000 2.458 253 K HA 0.253 4.573 4.320 -0.000 0.000 0.194 253 K C 1.438 177.916 176.600 -0.204 0.000 1.024 253 K CA 0.314 56.394 56.287 -0.345 0.000 1.108 253 K CB 0.046 32.223 32.500 -0.539 0.000 0.846 253 K HN 0.449 nan 8.250 nan 0.000 0.518 254 G N 2.012 110.706 108.800 -0.175 0.000 2.160 254 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.251 254 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.251 254 G C -0.036 174.813 174.900 -0.085 0.000 1.008 254 G CA 0.068 45.095 45.100 -0.122 0.000 0.724 254 G HN 0.446 nan 8.290 nan 0.000 0.514 255 Q N 0.588 120.343 119.800 -0.074 0.000 3.026 255 Q HA 0.290 4.630 4.340 -0.000 0.000 0.258 255 Q C 1.760 177.769 176.000 0.015 0.000 1.388 255 Q CA 0.322 56.119 55.803 -0.009 0.000 1.000 255 Q CB 0.006 28.767 28.738 0.039 0.000 1.634 255 Q HN 0.455 nan 8.270 nan 0.000 0.571 256 T N 0.519 115.067 114.554 -0.011 0.000 2.635 256 T HA -0.247 4.103 4.350 -0.000 0.000 0.267 256 T C 1.603 176.336 174.700 0.056 0.000 1.040 256 T CA 1.721 63.822 62.100 0.002 0.000 1.156 256 T CB 0.056 68.911 68.868 -0.021 0.000 0.863 256 T HN 0.497 nan 8.240 nan 0.000 0.430 257 E N 1.126 121.350 120.200 0.040 0.000 2.051 257 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 257 E C 2.309 178.943 176.600 0.056 0.000 0.991 257 E CA 1.446 57.871 56.400 0.043 0.000 0.799 257 E CB -0.260 29.457 29.700 0.029 0.000 0.748 257 E HN 0.455 nan 8.360 nan 0.000 0.449 258 Q N -1.101 118.738 119.800 0.065 0.000 2.084 258 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 258 Q C 2.047 178.090 176.000 0.071 0.000 0.978 258 Q CA 1.844 57.687 55.803 0.067 0.000 0.844 258 Q CB -0.449 28.340 28.738 0.086 0.000 0.898 258 Q HN 0.529 nan 8.270 nan 0.000 0.426 259 H N 0.460 119.530 119.070 0.001 0.000 2.290 259 H HA -0.088 4.468 4.556 -0.000 0.000 0.298 259 H C 1.450 176.769 175.328 -0.015 0.000 1.087 259 H CA 2.197 58.236 56.048 -0.014 0.000 1.291 259 H CB -0.106 29.638 29.762 -0.030 0.000 1.369 259 H HN 0.329 nan 8.280 nan 0.000 0.492 260 N N -0.654 118.117 118.700 0.119 0.000 2.149 260 N HA -0.182 4.558 4.740 -0.000 0.000 0.188 260 N C 1.791 177.294 175.510 -0.012 0.000 1.019 260 N CA 0.994 54.072 53.050 0.048 0.000 0.857 260 N CB -0.032 38.495 38.487 0.066 0.000 0.997 260 N HN 0.433 nan 8.380 nan 0.000 0.426 261 E N 1.398 121.596 120.200 -0.004 0.000 2.107 261 E HA -0.049 4.301 4.350 -0.000 0.000 0.191 261 E C 1.726 178.303 176.600 -0.039 0.000 0.982 261 E CA 0.792 57.184 56.400 -0.013 0.000 0.809 261 E CB -0.093 29.609 29.700 0.004 0.000 0.756 261 E HN 0.326 nan 8.360 nan 0.000 0.459 262 I N 0.253 120.784 120.570 -0.065 0.000 2.179 262 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 262 I C 2.257 178.308 176.117 -0.110 0.000 1.088 262 I CA 1.001 62.246 61.300 -0.091 0.000 1.357 262 I CB -0.282 37.641 38.000 -0.128 0.000 1.051 262 I HN 0.173 nan 8.210 nan 0.000 0.409 263 L N 0.063 121.198 121.223 -0.148 0.000 2.017 263 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 263 L C 2.791 179.619 176.870 -0.070 0.000 1.073 263 L CA 1.401 56.168 54.840 -0.121 0.000 0.745 263 L CB -0.651 41.335 42.059 -0.122 0.000 0.894 263 L HN 0.230 nan 8.230 nan 0.000 0.432 264 R N 0.671 121.140 120.500 -0.053 0.000 2.081 264 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 264 R C 2.315 178.592 176.300 -0.038 0.000 1.131 264 R CA 1.530 57.609 56.100 -0.036 0.000 0.960 264 R CB -0.217 30.069 30.300 -0.023 0.000 0.856 264 R HN 0.301 nan 8.270 nan 0.000 0.436 265 I N 0.831 121.376 120.570 -0.041 0.000 2.226 265 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 265 I C 2.170 178.258 176.117 -0.048 0.000 1.100 265 I CA 1.101 62.376 61.300 -0.041 0.000 1.374 265 I CB -0.195 37.781 38.000 -0.039 0.000 1.057 265 I HN 0.227 nan 8.210 nan 0.000 0.413 266 L N 0.157 121.348 121.223 -0.053 0.000 2.042 266 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 266 L C 2.372 179.213 176.870 -0.049 0.000 1.076 266 L CA 1.382 56.191 54.840 -0.051 0.000 0.749 266 L CB -0.509 41.519 42.059 -0.050 0.000 0.893 266 L HN 0.262 nan 8.230 nan 0.000 0.432 267 L N -0.663 120.530 121.223 -0.050 0.000 2.465 267 L HA -0.133 4.207 4.340 -0.000 0.000 0.224 267 L C 2.236 179.077 176.870 -0.049 0.000 1.145 267 L CA 0.390 55.199 54.840 -0.052 0.000 0.834 267 L CB -0.260 41.770 42.059 -0.048 0.000 0.944 267 L HN 0.284 nan 8.230 nan 0.000 0.451 268 L N -0.691 120.506 121.223 -0.044 0.000 2.217 268 L HA -0.037 4.303 4.340 -0.000 0.000 0.211 268 L C 0.695 177.538 176.870 -0.046 0.000 1.107 268 L CA 0.042 54.858 54.840 -0.041 0.000 0.783 268 L CB -0.162 41.876 42.059 -0.036 0.000 0.919 268 L HN 0.259 nan 8.230 nan 0.000 0.442 269 R N 0.534 121.004 120.500 -0.051 0.000 3.264 269 R HA -0.152 4.188 4.340 -0.000 0.000 0.251 269 R C 0.187 176.454 176.300 -0.054 0.000 0.971 269 R CA 0.724 56.791 56.100 -0.053 0.000 0.658 269 R CB -2.958 27.310 30.300 -0.053 0.000 1.095 269 R HN 0.247 nan 8.270 nan 0.000 0.443 270 T N -1.377 113.144 114.554 -0.056 0.000 2.909 270 T HA 0.409 4.759 4.350 -0.000 0.000 0.286 270 T C 0.970 175.631 174.700 -0.064 0.000 1.002 270 T CA -0.119 61.950 62.100 -0.052 0.000 1.074 270 T CB 1.043 69.885 68.868 -0.043 0.000 0.984 270 T HN 0.253 nan 8.240 nan 0.000 0.495 271 S N 2.601 118.268 115.700 -0.054 0.000 2.554 271 S HA 0.144 4.614 4.470 -0.000 0.000 0.226 271 S C 0.286 174.873 174.600 -0.022 0.000 0.980 271 S CA -0.483 57.682 58.200 -0.057 0.000 0.939 271 S CB 0.012 63.175 63.200 -0.061 0.000 0.832 271 S HN 0.812 nan 8.310 nan 0.000 0.486 272 D N 2.937 123.328 120.400 -0.014 0.000 2.401 272 D HA -0.008 4.632 4.640 -0.000 0.000 0.254 272 D C 1.212 177.540 176.300 0.046 0.000 1.192 272 D CA 0.199 54.209 54.000 0.017 0.000 0.885 272 D CB 0.878 41.685 40.800 0.011 0.000 1.147 272 D HN 0.348 nan 8.370 nan 0.000 0.478 273 K N 3.609 124.078 120.400 0.115 0.000 2.057 273 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 273 K C 0.858 177.610 176.600 0.254 0.000 1.049 273 K CA 1.085 57.534 56.287 0.269 0.000 0.931 273 K CB 0.100 32.777 32.500 0.294 0.000 0.714 273 K HN 0.344 nan 8.250 nan 0.000 0.440 274 D N 1.216 121.702 120.400 0.143 0.000 2.144 274 D HA -0.064 4.576 4.640 -0.000 0.000 0.200 274 D C 2.165 178.517 176.300 0.086 0.000 0.978 274 D CA 1.156 55.225 54.000 0.115 0.000 0.833 274 D CB -0.053 40.790 40.800 0.072 0.000 0.961 274 D HN 0.294 nan 8.370 nan 0.000 0.470 275 I N 1.292 121.892 120.570 0.051 0.000 2.226 275 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 275 I C 2.394 178.510 176.117 -0.002 0.000 1.100 275 I CA 1.104 62.415 61.300 0.019 0.000 1.374 275 I CB -0.105 37.894 38.000 -0.002 0.000 1.057 275 I HN -0.094 nan 8.210 nan 0.000 0.413 276 K N 0.275 120.652 120.400 -0.039 0.000 2.097 276 K HA -0.176 4.144 4.320 -0.000 0.000 0.205 276 K C 2.094 178.662 176.600 -0.054 0.000 1.050 276 K CA 1.158 57.354 56.287 -0.152 0.000 0.938 276 K CB -0.210 32.028 32.500 -0.436 0.000 0.718 276 K HN 0.149 nan 8.250 nan 0.000 0.442 277 L N 2.002 123.314 121.223 0.149 0.000 2.093 277 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 277 L C 2.362 179.315 176.870 0.138 0.000 1.085 277 L CA 1.635 56.635 54.840 0.267 0.000 0.755 277 L CB -0.297 41.954 42.059 0.319 0.000 0.904 277 L HN 0.039 nan 8.230 nan 0.000 0.435 278 K N -0.703 119.754 120.400 0.095 0.000 2.032 278 K HA -0.252 4.068 4.320 -0.000 0.000 0.209 278 K C 2.140 178.777 176.600 0.061 0.000 1.048 278 K CA 2.068 58.401 56.287 0.075 0.000 0.927 278 K CB -0.400 32.130 32.500 0.050 0.000 0.712 278 K HN 0.279 nan 8.250 nan 0.000 0.441 279 L N 1.616 122.855 121.223 0.027 0.000 2.046 279 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 279 L C 2.021 178.896 176.870 0.009 0.000 1.077 279 L CA 1.529 56.371 54.840 0.004 0.000 0.747 279 L CB -0.310 41.731 42.059 -0.031 0.000 0.896 279 L HN 0.277 nan 8.230 nan 0.000 0.432 280 I N -0.628 119.951 120.570 0.015 0.000 2.286 280 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 280 I C 2.279 178.406 176.117 0.017 0.000 1.115 280 I CA 0.885 62.192 61.300 0.012 0.000 1.392 280 I CB -0.395 37.636 38.000 0.052 0.000 1.065 280 I HN 0.372 nan 8.210 nan 0.000 0.418 281 Q N 0.253 120.102 119.800 0.083 0.000 2.297 281 Q HA -0.028 4.311 4.340 -0.000 0.000 0.204 281 Q C 2.268 178.376 176.000 0.180 0.000 0.962 281 Q CA 1.145 57.042 55.803 0.157 0.000 0.879 281 Q CB -0.020 28.907 28.738 0.317 0.000 0.947 281 Q HN 0.594 nan 8.270 nan 0.000 0.462 282 I N 0.422 121.057 120.570 0.109 0.000 2.252 282 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 282 I C 2.086 178.225 176.117 0.036 0.000 1.102 282 I CA 0.910 62.265 61.300 0.092 0.000 1.385 282 I CB -0.184 37.850 38.000 0.057 0.000 1.064 282 I HN 0.146 nan 8.210 nan 0.000 0.414 283 L N 0.146 121.362 121.223 -0.010 0.000 2.201 283 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 283 L C 2.487 179.287 176.870 -0.116 0.000 1.105 283 L CA 0.991 55.799 54.840 -0.054 0.000 0.775 283 L CB -0.592 41.440 42.059 -0.044 0.000 0.913 283 L HN 0.257 nan 8.230 nan 0.000 0.440 284 E N 0.900 120.990 120.200 -0.184 0.000 2.016 284 E HA -0.162 4.188 4.350 -0.000 0.000 0.190 284 E C 1.835 178.163 176.600 -0.452 0.000 0.985 284 E CA 1.845 57.993 56.400 -0.419 0.000 0.802 284 E CB -0.179 29.076 29.700 -0.741 0.000 0.762 284 E HN 0.411 nan 8.360 nan 0.000 0.448 285 F N -0.280 119.665 119.950 -0.009 0.000 2.582 285 F HA 0.215 4.742 4.527 -0.000 0.000 0.290 285 F C 2.125 177.922 175.800 -0.005 0.000 1.115 285 F CA 0.548 58.546 58.000 -0.004 0.000 1.445 285 F CB 0.192 39.197 39.000 0.009 0.000 1.126 285 F HN 0.119 nan 8.300 nan 0.000 0.574 286 D N 0.103 120.599 120.400 0.160 0.000 2.259 286 D HA -0.093 4.547 4.640 -0.000 0.000 0.216 286 D C 1.942 178.261 176.300 0.033 0.000 0.961 286 D CA 1.871 55.944 54.000 0.122 0.000 0.878 286 D CB 0.248 41.124 40.800 0.127 0.000 1.009 286 D HN 0.315 nan 8.370 nan 0.000 0.490 287 T N -2.603 111.878 114.554 -0.121 0.000 2.990 287 T HA 0.075 4.425 4.350 -0.000 0.000 0.250 287 T C 0.711 175.013 174.700 -0.663 0.000 1.041 287 T CA -0.026 61.749 62.100 -0.541 0.000 1.010 287 T CB 0.166 68.874 68.868 -0.267 0.000 1.003 287 T HN 0.039 nan 8.240 nan 0.000 0.499 288 N N 1.105 119.623 118.700 -0.303 0.000 2.725 288 N HA -0.157 4.583 4.740 -0.000 0.000 0.249 288 N C 0.770 176.141 175.510 -0.231 0.000 1.103 288 N CA 0.903 53.820 53.050 -0.222 0.000 0.707 288 N CB -1.808 36.574 38.487 -0.175 0.000 1.043 288 N HN 0.473 nan 8.380 nan 0.000 0.553 289 S N 0.079 115.650 115.700 -0.215 0.000 2.406 289 S HA 0.063 4.533 4.470 -0.000 0.000 0.228 289 S C 2.081 176.629 174.600 -0.087 0.000 1.020 289 S CA 0.531 58.582 58.200 -0.248 0.000 0.965 289 S CB 0.215 63.403 63.200 -0.019 0.000 0.798 289 S HN 0.377 nan 8.310 nan 0.000 0.488 290 L N 0.972 122.179 121.223 -0.028 0.000 2.072 290 L HA -0.053 4.287 4.340 -0.000 0.000 0.205 290 L C 2.810 179.752 176.870 0.120 0.000 1.079 290 L CA 1.186 56.094 54.840 0.113 0.000 0.752 290 L CB -0.737 41.350 42.059 0.046 0.000 0.906 290 L HN 0.317 nan 8.230 nan 0.000 0.436 291 A N -0.578 122.248 122.820 0.011 0.000 1.898 291 A HA -0.274 4.046 4.320 -0.000 0.000 0.216 291 A C 2.207 179.772 177.584 -0.031 0.000 1.181 291 A CA 1.304 53.334 52.037 -0.010 0.000 0.620 291 A CB -0.902 18.083 19.000 -0.025 0.000 0.819 291 A HN 0.453 nan 8.150 nan 0.000 0.442 292 Y N 1.340 121.533 120.300 -0.179 0.000 2.151 292 Y HA -0.244 4.306 4.550 0.000 0.000 0.284 292 Y C 2.605 178.462 175.900 -0.071 0.000 1.166 292 Y CA 2.494 60.477 58.100 -0.195 0.000 1.163 292 Y CB -0.517 37.599 38.460 -0.574 0.000 0.974 292 Y HN 0.316 nan 8.280 nan 0.000 0.511 293 T N 0.425 115.010 114.554 0.053 0.000 2.812 293 T HA -0.167 4.183 4.350 -0.000 0.000 0.264 293 T C 1.862 176.372 174.700 -0.317 0.000 1.042 293 T CA 1.526 63.632 62.100 0.009 0.000 1.140 293 T CB -0.259 68.713 68.868 0.174 0.000 0.870 293 T HN 0.299 nan 8.240 nan 0.000 0.445 294 K N 1.448 121.587 120.400 -0.435 0.000 2.063 294 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 294 K C 2.293 178.704 176.600 -0.315 0.000 1.048 294 K CA 1.444 57.395 56.287 -0.560 0.000 0.928 294 K CB -0.253 32.021 32.500 -0.376 0.000 0.713 294 K HN 0.311 nan 8.250 nan 0.000 0.442 295 N N -0.316 118.246 118.700 -0.230 0.000 2.188 295 N HA -0.171 4.569 4.740 -0.000 0.000 0.184 295 N C 1.896 177.275 175.510 -0.218 0.000 1.018 295 N CA 0.792 53.722 53.050 -0.200 0.000 0.858 295 N CB -0.091 38.291 38.487 -0.176 0.000 0.989 295 N HN 0.189 nan 8.380 nan 0.000 0.426 296 F N 1.847 121.540 119.950 -0.428 0.000 2.102 296 F HA -0.034 4.493 4.527 0.000 0.000 0.298 296 F C 2.239 177.833 175.800 -0.345 0.000 1.105 296 F CA 1.094 58.852 58.000 -0.403 0.000 1.239 296 F CB -0.175 38.561 39.000 -0.440 0.000 0.991 296 F HN -0.021 nan 8.300 nan 0.000 0.474 297 I N 0.350 120.819 120.570 -0.168 0.000 2.163 297 I HA -0.396 3.774 4.170 -0.000 0.000 0.243 297 I C 1.976 177.963 176.117 -0.217 0.000 1.085 297 I CA 2.047 63.214 61.300 -0.221 0.000 1.347 297 I CB -0.762 37.062 38.000 -0.294 0.000 1.044 297 I HN 0.244 nan 8.210 nan 0.000 0.408 298 N N 0.210 118.784 118.700 -0.210 0.000 2.069 298 N HA -0.247 4.493 4.740 -0.000 0.000 0.191 298 N C 1.852 177.257 175.510 -0.175 0.000 1.031 298 N CA 1.163 54.112 53.050 -0.168 0.000 0.852 298 N CB -0.122 38.279 38.487 -0.145 0.000 1.018 298 N HN 0.435 nan 8.380 nan 0.000 0.423 299 Q N 0.637 120.298 119.800 -0.232 0.000 2.084 299 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 299 Q C 2.145 177.994 176.000 -0.251 0.000 0.978 299 Q CA 0.988 56.642 55.803 -0.248 0.000 0.844 299 Q CB -0.115 28.416 28.738 -0.345 0.000 0.898 299 Q HN 0.434 nan 8.270 nan 0.000 0.426 300 L N -0.273 120.766 121.223 -0.307 0.000 2.017 300 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 300 L C 2.370 179.140 176.870 -0.167 0.000 1.073 300 L CA 0.807 55.491 54.840 -0.259 0.000 0.745 300 L CB -0.538 41.363 42.059 -0.262 0.000 0.894 300 L HN 0.095 nan 8.230 nan 0.000 0.432 301 V N 0.263 120.092 119.914 -0.141 0.000 2.332 301 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 301 V C 2.224 178.289 176.094 -0.048 0.000 1.055 301 V CA 1.892 64.142 62.300 -0.084 0.000 1.038 301 V CB -0.691 31.085 31.823 -0.078 0.000 0.651 301 V HN 0.495 nan 8.190 nan 0.000 0.450 302 N N -0.320 118.341 118.700 -0.065 0.000 2.223 302 N HA -0.107 4.633 4.740 -0.000 0.000 0.185 302 N C 1.764 177.271 175.510 -0.004 0.000 1.016 302 N CA 1.334 54.363 53.050 -0.035 0.000 0.863 302 N CB -0.381 38.075 38.487 -0.053 0.000 0.983 302 N HN 0.432 nan 8.380 nan 0.000 0.429 303 M N 0.021 119.610 119.600 -0.019 0.000 2.195 303 M HA -0.126 4.354 4.480 -0.000 0.000 0.260 303 M C 1.624 178.025 176.300 0.169 0.000 1.066 303 M CA 1.303 56.637 55.300 0.056 0.000 1.089 303 M CB -0.121 32.471 32.600 -0.013 0.000 1.377 303 M HN 0.119 nan 8.290 nan 0.000 0.411 304 I N -0.765 119.873 120.570 0.114 0.000 2.368 304 I HA -0.193 3.977 4.170 -0.000 0.000 0.238 304 I C 2.175 178.378 176.117 0.142 0.000 1.076 304 I CA 0.768 62.189 61.300 0.201 0.000 1.397 304 I CB -0.434 37.681 38.000 0.192 0.000 1.141 304 I HN 0.109 nan 8.210 nan 0.000 0.430 305 K N 0.948 121.398 120.400 0.084 0.000 2.173 305 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 305 K C 0.347 176.973 176.600 0.042 0.000 1.046 305 K CA 1.121 57.440 56.287 0.054 0.000 0.929 305 K CB -0.260 32.256 32.500 0.027 0.000 0.720 305 K HN 0.337 nan 8.250 nan 0.000 0.453 306 N N 1.663 120.390 118.700 0.044 0.000 3.170 306 N HA 0.055 4.795 4.740 -0.000 0.000 0.305 306 N C -1.179 174.352 175.510 0.036 0.000 1.499 306 N CA 0.081 53.147 53.050 0.027 0.000 1.110 306 N CB 0.760 39.255 38.487 0.013 0.000 1.390 306 N HN 0.246 nan 8.380 nan 0.000 0.508 311 K N -0.194 120.060 120.400 -0.244 0.000 2.243 311 K HA 0.122 4.442 4.320 -0.000 0.000 0.201 311 K C 0.516 176.798 176.600 -0.531 0.000 1.051 311 K CA 1.008 57.006 56.287 -0.481 0.000 0.970 311 K CB 0.329 32.455 32.500 -0.624 0.000 0.755 311 K HN 0.320 nan 8.250 nan 0.000 0.465 312 Y N 0.192 120.470 120.300 -0.036 0.000 2.447 312 Y HA 0.187 4.737 4.550 0.000 0.000 0.286 312 Y C 0.768 176.764 175.900 0.160 0.000 1.153 312 Y CA -0.942 57.227 58.100 0.116 0.000 1.241 312 Y CB 0.275 38.849 38.460 0.190 0.000 1.284 312 Y HN -0.184 nan 8.280 nan 0.000 0.520 313 L N 2.776 124.071 121.223 0.121 0.000 2.479 313 L HA 0.074 4.414 4.340 -0.000 0.000 0.270 313 L C -1.890 174.943 176.870 -0.062 0.000 1.236 313 L CA -1.881 52.839 54.840 -0.201 0.000 0.823 313 L CB -0.153 41.809 42.059 -0.162 0.000 1.098 313 L HN -0.027 nan 8.230 nan 0.000 0.500 314 P HA 0.000 nan 4.420 nan 0.000 0.216 314 P CA 0.000 62.993 63.100 -0.178 0.000 0.800 314 P CB 0.000 31.580 31.700 -0.200 0.000 0.726