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 1tkl_1_A DATA FIRST_RESID 4 DATA SEQUENCE PQDPRNLPIR QQMEALIRRK QAEITQGLES IDTVKFHADT WTRGNDGGGG DATA SEQUENCE TSMVIQDGTT FEKGGVNVSV VYGQLSPAAV SAMKADHKNL RLPEDPKTGL DATA SEQUENCE PVTDGVKFFA CGLSMVIHPV NPHAPTTHLN YRYFETWNQD GTPQTWWFGG DATA SEQUENCE GADLTPSYLY EEDGQLFHQL HKDALDKHDT ALYPRFKKWC DEYFYITHRK DATA SEQUENCE ETRGIGGIFF DDYDERDPQE ILKMVEDCFD AFLPSYLTIV KRRKDMPYTK DATA SEQUENCE EEQQWQAIRR GRYVEFNLIY DRGTQFGLRT PGSRVESILM SLPEHASWLY DATA SEQUENCE NHHPAPGSRE AKLLEVTTKP REWVK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.283 177.300 -0.028 0.000 1.155 4 P CA 0.000 63.084 63.100 -0.026 0.000 0.800 4 P CB 0.000 31.683 31.700 -0.028 0.000 0.726 5 Q N 0.196 119.978 119.800 -0.031 0.000 2.526 5 Q HA 0.238 4.578 4.340 -0.001 0.000 0.207 5 Q C -0.331 175.649 176.000 -0.034 0.000 1.078 5 Q CA -0.364 55.419 55.803 -0.032 0.000 1.041 5 Q CB 0.505 29.222 28.738 -0.035 0.000 1.228 5 Q HN 0.400 nan 8.270 nan 0.000 0.603 6 D N 1.001 121.381 120.400 -0.034 0.000 2.389 6 D HA 0.064 4.703 4.640 -0.001 0.000 0.263 6 D C -1.785 174.490 176.300 -0.042 0.000 1.255 6 D CA -1.809 52.169 54.000 -0.035 0.000 0.914 6 D CB 1.024 41.804 40.800 -0.033 0.000 1.116 6 D HN 0.277 nan 8.370 nan 0.000 0.502 7 P HA -0.087 nan 4.420 nan 0.000 0.220 7 P C 1.302 178.567 177.300 -0.058 0.000 1.148 7 P CA 0.552 63.622 63.100 -0.051 0.000 0.803 7 P CB 0.190 31.861 31.700 -0.048 0.000 0.782 8 R N -0.075 120.394 120.500 -0.051 0.000 2.241 8 R HA -0.033 4.307 4.340 -0.001 0.000 0.224 8 R C 1.284 177.548 176.300 -0.060 0.000 1.101 8 R CA 0.979 57.047 56.100 -0.054 0.000 0.995 8 R CB -0.588 29.687 30.300 -0.042 0.000 0.870 8 R HN 0.360 nan 8.270 nan 0.000 0.463 9 N N -0.246 118.419 118.700 -0.058 0.000 2.467 9 N HA 0.027 4.767 4.740 -0.001 0.000 0.184 9 N C 0.001 175.465 175.510 -0.077 0.000 1.106 9 N CA -0.178 52.835 53.050 -0.062 0.000 0.892 9 N CB 0.270 38.726 38.487 -0.052 0.000 0.969 9 N HN 0.043 nan 8.380 nan 0.000 0.454 10 L N 1.517 122.689 121.223 -0.085 0.000 2.439 10 L HA 0.328 4.668 4.340 -0.001 0.000 0.261 10 L C -2.084 174.708 176.870 -0.130 0.000 1.153 10 L CA -2.041 52.738 54.840 -0.101 0.000 0.808 10 L CB 0.064 42.066 42.059 -0.096 0.000 1.126 10 L HN -0.249 nan 8.230 nan 0.000 0.460 11 P HA -0.047 nan 4.420 nan 0.000 0.266 11 P C 0.861 178.022 177.300 -0.231 0.000 1.193 11 P CA -0.110 62.872 63.100 -0.195 0.000 0.770 11 P CB 0.451 32.020 31.700 -0.218 0.000 0.836 12 I N 2.838 123.238 120.570 -0.283 0.000 2.208 12 I HA -0.251 3.918 4.170 -0.001 0.000 0.245 12 I C 2.409 178.241 176.117 -0.474 0.000 1.097 12 I CA 1.920 62.990 61.300 -0.382 0.000 1.363 12 I CB -1.115 36.568 38.000 -0.529 0.000 1.051 12 I HN 0.552 nan 8.210 nan 0.000 0.413 13 R N 1.352 121.572 120.500 -0.468 0.000 2.117 13 R HA -0.214 4.125 4.340 -0.001 0.000 0.243 13 R C 1.953 178.044 176.300 -0.347 0.000 1.143 13 R CA 1.597 57.401 56.100 -0.493 0.000 0.968 13 R CB -0.634 29.127 30.300 -0.899 0.000 0.863 13 R HN 0.443 nan 8.270 nan 0.000 0.444 14 Q N 0.447 120.081 119.800 -0.276 0.000 2.123 14 Q HA -0.099 4.240 4.340 -0.001 0.000 0.199 14 Q C 2.252 178.190 176.000 -0.103 0.000 0.966 14 Q CA 1.551 57.263 55.803 -0.152 0.000 0.845 14 Q CB 0.097 28.755 28.738 -0.133 0.000 0.907 14 Q HN 0.590 nan 8.270 nan 0.000 0.439 15 Q N -0.145 119.578 119.800 -0.129 0.000 2.167 15 Q HA -0.150 4.190 4.340 -0.001 0.000 0.202 15 Q C 1.953 177.924 176.000 -0.050 0.000 0.970 15 Q CA 1.053 56.803 55.803 -0.090 0.000 0.855 15 Q CB -0.083 28.595 28.738 -0.101 0.000 0.911 15 Q HN 0.261 nan 8.270 nan 0.000 0.438 16 M N 1.123 120.691 119.600 -0.053 0.000 2.123 16 M HA -0.142 4.337 4.480 -0.001 0.000 0.263 16 M C 1.840 178.194 176.300 0.091 0.000 1.069 16 M CA 1.668 57.000 55.300 0.054 0.000 1.133 16 M CB -0.156 32.474 32.600 0.050 0.000 1.356 16 M HN 0.120 nan 8.290 nan 0.000 0.415 17 E N -0.439 119.817 120.200 0.094 0.000 2.070 17 E HA -0.233 4.117 4.350 -0.001 0.000 0.197 17 E C 1.820 178.444 176.600 0.039 0.000 1.004 17 E CA 1.633 58.099 56.400 0.110 0.000 0.805 17 E CB -0.228 29.557 29.700 0.142 0.000 0.744 17 E HN 0.600 nan 8.360 nan 0.000 0.451 18 A N 0.778 123.601 122.820 0.005 0.000 1.902 18 A HA -0.153 4.167 4.320 -0.001 0.000 0.217 18 A C 2.128 179.681 177.584 -0.051 0.000 1.181 18 A CA 1.340 53.362 52.037 -0.026 0.000 0.623 18 A CB -0.622 18.356 19.000 -0.037 0.000 0.818 18 A HN 0.398 nan 8.150 nan 0.000 0.443 19 L N 0.737 121.932 121.223 -0.046 0.000 2.027 19 L HA -0.101 4.238 4.340 -0.001 0.000 0.206 19 L C 2.295 179.054 176.870 -0.184 0.000 1.074 19 L CA 2.269 57.047 54.840 -0.104 0.000 0.745 19 L CB -0.511 41.517 42.059 -0.051 0.000 0.898 19 L HN 0.580 nan 8.230 nan 0.000 0.433 20 I N -3.378 117.150 120.570 -0.070 0.000 2.546 20 I HA -0.137 4.033 4.170 -0.001 0.000 0.255 20 I C 2.396 178.458 176.117 -0.091 0.000 1.163 20 I CA 0.896 62.156 61.300 -0.066 0.000 1.457 20 I CB -0.567 37.517 38.000 0.140 0.000 1.092 20 I HN 0.168 nan 8.210 nan 0.000 0.434 21 R N 1.141 121.601 120.500 -0.067 0.000 2.075 21 R HA -0.012 4.328 4.340 -0.001 0.000 0.232 21 R C 2.525 178.765 176.300 -0.100 0.000 1.126 21 R CA 1.195 57.254 56.100 -0.068 0.000 0.963 21 R CB -0.286 29.986 30.300 -0.047 0.000 0.858 21 R HN 0.403 nan 8.270 nan 0.000 0.435 22 R N 0.604 121.028 120.500 -0.126 0.000 2.073 22 R HA -0.068 4.271 4.340 -0.001 0.000 0.234 22 R C 2.114 178.300 176.300 -0.189 0.000 1.134 22 R CA 1.120 57.136 56.100 -0.140 0.000 0.952 22 R CB 0.007 30.219 30.300 -0.147 0.000 0.850 22 R HN 0.035 nan 8.270 nan 0.000 0.433 23 K N 0.715 120.927 120.400 -0.312 0.000 2.097 23 K HA -0.195 4.125 4.320 -0.001 0.000 0.205 23 K C 1.970 178.440 176.600 -0.216 0.000 1.050 23 K CA 1.129 57.177 56.287 -0.397 0.000 0.938 23 K CB -0.231 31.652 32.500 -1.028 0.000 0.718 23 K HN 0.339 nan 8.250 nan 0.000 0.442 24 Q N 0.745 120.451 119.800 -0.156 0.000 2.030 24 Q HA -0.168 4.171 4.340 -0.001 0.000 0.204 24 Q C 2.006 177.938 176.000 -0.113 0.000 0.986 24 Q CA 1.930 57.673 55.803 -0.099 0.000 0.843 24 Q CB -0.123 28.577 28.738 -0.065 0.000 0.904 24 Q HN 0.273 nan 8.270 nan 0.000 0.420 25 A N 0.794 123.554 122.820 -0.101 0.000 1.877 25 A HA -0.247 4.072 4.320 -0.001 0.000 0.216 25 A C 1.943 179.476 177.584 -0.084 0.000 1.186 25 A CA 1.685 53.671 52.037 -0.086 0.000 0.620 25 A CB -0.785 18.176 19.000 -0.065 0.000 0.822 25 A HN 0.655 nan 8.150 nan 0.000 0.443 26 E N -0.376 119.773 120.200 -0.085 0.000 2.110 26 E HA -0.155 4.194 4.350 -0.001 0.000 0.193 26 E C 1.863 178.442 176.600 -0.035 0.000 0.988 26 E CA 1.198 57.564 56.400 -0.057 0.000 0.804 26 E CB -0.173 29.487 29.700 -0.066 0.000 0.745 26 E HN 0.686 nan 8.360 nan 0.000 0.458 27 I N 0.816 121.356 120.570 -0.051 0.000 2.286 27 I HA -0.211 3.959 4.170 -0.001 0.000 0.245 27 I C 2.674 178.724 176.117 -0.111 0.000 1.104 27 I CA 1.448 62.744 61.300 -0.006 0.000 1.397 27 I CB -0.385 37.613 38.000 -0.003 0.000 1.072 27 I HN 0.262 nan 8.210 nan 0.000 0.417 28 T N -1.336 113.066 114.554 -0.254 0.000 2.746 28 T HA -0.229 4.120 4.350 -0.001 0.000 0.267 28 T C 1.779 176.316 174.700 -0.272 0.000 1.039 28 T CA 1.202 62.982 62.100 -0.533 0.000 1.142 28 T CB -0.493 68.032 68.868 -0.570 0.000 0.866 28 T HN 0.360 nan 8.240 nan 0.000 0.444 29 Q N 1.042 120.777 119.800 -0.109 0.000 2.084 29 Q HA 0.083 4.423 4.340 -0.001 0.000 0.202 29 Q C 2.794 178.818 176.000 0.040 0.000 0.978 29 Q CA 1.411 57.209 55.803 -0.008 0.000 0.844 29 Q CB -0.762 27.974 28.738 -0.002 0.000 0.898 29 Q HN 0.706 nan 8.270 nan 0.000 0.426 30 G N 0.976 109.800 108.800 0.041 0.000 2.476 30 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.218 30 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.218 30 G C 1.359 176.353 174.900 0.157 0.000 1.164 30 G CA 0.832 45.989 45.100 0.096 0.000 0.768 30 G HN 0.203 nan 8.290 nan 0.000 0.560 31 L N -0.018 121.300 121.223 0.158 0.000 2.093 31 L HA 0.008 4.348 4.340 -0.001 0.000 0.208 31 L C 2.807 179.944 176.870 0.444 0.000 1.085 31 L CA 0.944 55.968 54.840 0.305 0.000 0.755 31 L CB -0.382 41.759 42.059 0.138 0.000 0.904 31 L HN 0.272 nan 8.230 nan 0.000 0.435 32 E N -0.063 120.335 120.200 0.330 0.000 2.204 32 E HA -0.199 4.150 4.350 -0.001 0.000 0.195 32 E C 2.265 179.010 176.600 0.240 0.000 0.990 32 E CA 1.383 57.988 56.400 0.341 0.000 0.821 32 E CB -0.042 29.820 29.700 0.269 0.000 0.750 32 E HN 0.523 nan 8.360 nan 0.000 0.477 33 S N 1.058 116.874 115.700 0.193 0.000 2.447 33 S HA -0.103 4.367 4.470 -0.001 0.000 0.233 33 S C 1.799 176.473 174.600 0.123 0.000 1.006 33 S CA 0.771 59.050 58.200 0.133 0.000 0.957 33 S CB -0.450 62.811 63.200 0.102 0.000 0.773 33 S HN 0.447 nan 8.310 nan 0.000 0.507 34 I N -2.364 118.307 120.570 0.167 0.000 3.936 34 I HA 0.522 4.692 4.170 -0.001 0.000 0.330 34 I C -0.143 176.014 176.117 0.067 0.000 1.509 34 I CA -0.603 60.758 61.300 0.102 0.000 1.126 34 I CB 0.189 38.236 38.000 0.077 0.000 1.115 34 I HN -0.005 nan 8.210 nan 0.000 0.424 35 D N 1.185 121.672 120.400 0.144 0.000 2.654 35 D HA 0.349 4.989 4.640 -0.001 0.000 0.255 35 D C 0.590 176.946 176.300 0.093 0.000 1.101 35 D CA 0.249 54.307 54.000 0.097 0.000 1.116 35 D CB 2.540 43.474 40.800 0.224 0.000 1.348 35 D HN 0.159 nan 8.370 nan 0.000 0.609 36 T N -2.421 112.177 114.554 0.072 0.000 3.010 36 T HA 0.294 4.643 4.350 -0.001 0.000 0.257 36 T C 0.603 175.353 174.700 0.085 0.000 1.020 36 T CA -0.166 61.976 62.100 0.070 0.000 0.938 36 T CB 0.181 69.076 68.868 0.044 0.000 1.049 36 T HN 0.069 nan 8.240 nan 0.000 0.522 37 V N 1.952 121.923 119.914 0.095 0.000 2.732 37 V HA 0.537 4.656 4.120 -0.001 0.000 0.310 37 V C -0.330 175.847 176.094 0.139 0.000 1.053 37 V CA -1.145 61.208 62.300 0.088 0.000 0.957 37 V CB 1.978 33.820 31.823 0.032 0.000 1.018 37 V HN 0.189 nan 8.190 nan 0.000 0.452 38 K N 1.691 122.193 120.400 0.170 0.000 2.098 38 K HA 0.516 4.836 4.320 -0.001 0.000 0.258 38 K C -0.734 176.021 176.600 0.259 0.000 0.973 38 K CA -0.468 55.984 56.287 0.275 0.000 0.898 38 K CB 1.114 33.790 32.500 0.293 0.000 1.057 38 K HN 0.365 nan 8.250 nan 0.000 0.447 39 F N 1.704 121.770 119.950 0.193 0.000 2.471 39 F HA 0.058 4.584 4.527 -0.001 0.000 0.353 39 F C 1.068 177.100 175.800 0.387 0.000 1.113 39 F CA 0.391 58.504 58.000 0.187 0.000 1.262 39 F CB 0.306 39.379 39.000 0.122 0.000 1.146 39 F HN 0.312 nan 8.300 nan 0.000 0.578 40 H N 0.969 120.151 119.070 0.186 0.000 2.472 40 H HA 0.664 5.220 4.556 -0.001 0.000 0.338 40 H C -0.414 175.008 175.328 0.157 0.000 1.133 40 H CA -1.392 54.741 56.048 0.143 0.000 1.216 40 H CB 1.313 31.129 29.762 0.091 0.000 1.497 40 H HN 0.633 nan 8.280 nan 0.000 0.500 41 A N 2.178 125.134 122.820 0.227 0.000 2.305 41 A HA 0.532 4.851 4.320 -0.001 0.000 0.322 41 A C -0.668 177.014 177.584 0.164 0.000 1.187 41 A CA -0.735 51.406 52.037 0.173 0.000 0.825 41 A CB 0.114 19.179 19.000 0.107 0.000 1.164 41 A HN 0.857 nan 8.150 nan 0.000 0.498 42 D N 0.170 120.686 120.400 0.193 0.000 2.646 42 D HA 0.633 5.273 4.640 -0.001 0.000 0.245 42 D C -0.804 175.654 176.300 0.263 0.000 1.099 42 D CA -0.339 53.791 54.000 0.218 0.000 0.849 42 D CB 1.765 42.705 40.800 0.233 0.000 1.448 42 D HN 0.170 nan 8.370 nan 0.000 0.489 43 T N 1.651 116.338 114.554 0.222 0.000 2.928 43 T HA 0.538 4.887 4.350 -0.001 0.000 0.296 43 T C -1.385 173.436 174.700 0.201 0.000 1.000 43 T CA -0.834 61.324 62.100 0.097 0.000 0.989 43 T CB 0.388 69.250 68.868 -0.011 0.000 1.005 43 T HN 0.591 nan 8.240 nan 0.000 0.442 44 W N 1.647 122.967 121.300 0.034 0.000 2.736 44 W HA 0.851 5.511 4.660 -0.001 0.000 0.355 44 W C -0.591 175.946 176.519 0.030 0.000 1.102 44 W CA -0.966 56.397 57.345 0.029 0.000 1.164 44 W CB 1.038 30.515 29.460 0.029 0.000 1.422 44 W HN 0.560 nan 8.180 nan 0.000 0.572 45 T N 0.826 115.477 114.554 0.163 0.000 2.900 45 T HA 0.419 4.768 4.350 -0.001 0.000 0.295 45 T C 0.027 174.813 174.700 0.143 0.000 1.044 45 T CA -0.816 61.317 62.100 0.054 0.000 0.995 45 T CB 1.254 70.140 68.868 0.030 0.000 1.072 45 T HN 0.646 nan 8.240 nan 0.000 0.473 46 R N 2.380 122.941 120.500 0.100 0.000 2.515 46 R HA 0.399 4.738 4.340 -0.001 0.000 0.294 46 R C 1.528 177.858 176.300 0.050 0.000 1.021 46 R CA 0.159 56.319 56.100 0.101 0.000 1.081 46 R CB -0.048 30.316 30.300 0.107 0.000 1.263 46 R HN 0.973 nan 8.270 nan 0.000 0.557 47 G N 2.564 111.385 108.800 0.034 0.000 2.596 47 G HA2 -0.454 3.505 3.960 -0.001 0.000 0.295 47 G HA3 -0.454 3.505 3.960 -0.001 0.000 0.295 47 G C 0.467 175.358 174.900 -0.015 0.000 1.240 47 G CA 0.493 45.600 45.100 0.011 0.000 0.985 47 G HN 0.546 nan 8.290 nan 0.000 0.555 48 N N 1.329 120.015 118.700 -0.022 0.000 2.521 48 N HA 0.080 4.820 4.740 -0.001 0.000 0.188 48 N C 1.010 176.482 175.510 -0.063 0.000 1.146 48 N CA 1.671 54.693 53.050 -0.047 0.000 0.893 48 N CB -0.011 38.455 38.487 -0.035 0.000 0.975 48 N HN 0.484 nan 8.380 nan 0.000 0.451 49 D N 0.300 120.676 120.400 -0.040 0.000 2.277 49 D HA 0.113 4.753 4.640 -0.001 0.000 0.208 49 D C 0.999 177.260 176.300 -0.065 0.000 0.962 49 D CA 1.078 55.052 54.000 -0.043 0.000 0.865 49 D CB -0.408 40.391 40.800 -0.001 0.000 0.939 49 D HN 0.455 nan 8.370 nan 0.000 0.510 50 G N -0.508 108.254 108.800 -0.065 0.000 2.954 50 G HA2 -0.025 3.935 3.960 -0.001 0.000 0.672 50 G HA3 -0.025 3.935 3.960 -0.001 0.000 0.672 50 G C 0.772 175.782 174.900 0.183 0.000 1.598 50 G CA -0.170 44.938 45.100 0.013 0.000 1.063 50 G HN 0.407 nan 8.290 nan 0.000 0.584 51 G N -0.371 108.551 108.800 0.205 0.000 2.710 51 G HA2 0.841 4.800 3.960 -0.001 0.000 0.215 51 G HA3 0.841 4.800 3.960 -0.001 0.000 0.215 51 G C 1.110 176.018 174.900 0.014 0.000 1.345 51 G CA 1.569 46.764 45.100 0.160 0.000 0.812 51 G HN 2.555 nan 8.290 nan 0.000 0.606 52 G N -1.715 107.047 108.800 -0.064 0.000 2.292 52 G HA2 0.529 4.489 3.960 -0.001 0.000 0.194 52 G HA3 0.529 4.489 3.960 -0.001 0.000 0.194 52 G C -0.306 174.213 174.900 -0.634 0.000 1.329 52 G CA 0.234 45.159 45.100 -0.291 0.000 1.100 52 G HN 1.699 nan 8.290 nan 0.000 0.470 53 G N -2.186 105.752 108.800 -1.437 0.000 2.506 53 G HA2 0.699 4.658 3.960 -0.001 0.000 0.292 53 G HA3 0.699 4.658 3.960 -0.001 0.000 0.292 53 G C -1.500 172.547 174.900 -1.422 0.000 1.425 53 G CA 0.732 44.948 45.100 -1.473 0.000 0.788 53 G HN 1.281 nan 8.290 nan 0.000 0.490 54 T N 0.708 114.825 114.554 -0.729 0.000 3.011 54 T HA 0.640 4.989 4.350 -0.001 0.000 0.303 54 T C -0.650 174.063 174.700 0.022 0.000 0.997 54 T CA -0.355 61.592 62.100 -0.256 0.000 1.007 54 T CB 1.497 70.273 68.868 -0.153 0.000 1.017 54 T HN 0.568 nan 8.240 nan 0.000 0.443 55 S N 3.944 119.780 115.700 0.227 0.000 2.478 55 S HA 0.584 5.054 4.470 -0.001 0.000 0.312 55 S C -0.322 174.408 174.600 0.216 0.000 1.094 55 S CA -0.902 57.457 58.200 0.264 0.000 1.081 55 S CB 0.907 64.321 63.200 0.357 0.000 1.007 55 S HN 0.570 nan 8.310 nan 0.000 0.475 56 M N 3.506 123.227 119.600 0.201 0.000 2.167 56 M HA 0.499 4.979 4.480 -0.001 0.000 0.333 56 M C -1.111 175.439 176.300 0.417 0.000 1.030 56 M CA -0.613 54.851 55.300 0.274 0.000 0.963 56 M CB 1.336 34.044 32.600 0.179 0.000 1.589 56 M HN 0.278 nan 8.290 nan 0.000 0.431 57 V N 4.528 124.660 119.914 0.365 0.000 2.735 57 V HA 0.589 4.708 4.120 -0.001 0.000 0.310 57 V C -0.700 175.314 176.094 -0.133 0.000 1.061 57 V CA -0.793 61.618 62.300 0.185 0.000 0.913 57 V CB 3.096 34.980 31.823 0.102 0.000 1.005 57 V HN 0.840 nan 8.190 nan 0.000 0.428 58 I N 3.073 123.357 120.570 -0.476 0.000 2.530 58 I HA 0.597 4.767 4.170 -0.001 0.000 0.297 58 I C -0.871 175.070 176.117 -0.293 0.000 1.011 58 I CA -0.206 60.708 61.300 -0.644 0.000 1.107 58 I CB 1.835 39.082 38.000 -1.255 0.000 1.285 58 I HN 0.734 nan 8.210 nan 0.000 0.436 59 Q N 5.937 125.599 119.800 -0.230 0.000 2.305 59 Q HA 0.330 4.669 4.340 -0.001 0.000 0.271 59 Q C -1.345 174.602 176.000 -0.088 0.000 1.046 59 Q CA -0.857 54.873 55.803 -0.121 0.000 0.798 59 Q CB 2.001 30.675 28.738 -0.107 0.000 1.286 59 Q HN 0.626 nan 8.270 nan 0.000 0.435 60 D N 0.921 121.303 120.400 -0.030 0.000 2.746 60 D HA -0.135 4.505 4.640 -0.001 0.000 0.236 60 D C 0.191 176.488 176.300 -0.003 0.000 1.129 60 D CA 1.391 55.389 54.000 -0.003 0.000 0.691 60 D CB -1.147 39.650 40.800 -0.006 0.000 1.077 60 D HN 0.807 nan 8.370 nan 0.000 0.432 61 G N -0.310 108.494 108.800 0.006 0.000 2.651 61 G HA2 0.333 4.292 3.960 -0.001 0.000 0.260 61 G HA3 0.333 4.292 3.960 -0.001 0.000 0.260 61 G C 1.291 176.196 174.900 0.008 0.000 1.216 61 G CA 0.378 45.490 45.100 0.020 0.000 0.913 61 G HN 0.164 nan 8.290 nan 0.000 0.535 62 T N -3.329 111.221 114.554 -0.008 0.000 3.067 62 T HA 0.032 4.382 4.350 -0.001 0.000 0.257 62 T C 1.852 176.498 174.700 -0.089 0.000 1.105 62 T CA 1.528 63.613 62.100 -0.025 0.000 1.104 62 T CB 0.120 68.980 68.868 -0.014 0.000 0.925 62 T HN 0.339 nan 8.240 nan 0.000 0.498 63 T N 0.463 114.899 114.554 -0.196 0.000 3.056 63 T HA 0.375 4.725 4.350 -0.001 0.000 0.241 63 T C -0.153 174.201 174.700 -0.576 0.000 1.006 63 T CA -0.007 61.807 62.100 -0.476 0.000 1.115 63 T CB 0.009 68.416 68.868 -0.769 0.000 0.939 63 T HN 0.377 nan 8.240 nan 0.000 0.462 64 F N 1.735 121.715 119.950 0.049 0.000 2.449 64 F HA 0.447 4.974 4.527 -0.001 0.000 0.342 64 F C 1.288 177.094 175.800 0.009 0.000 1.127 64 F CA -0.982 57.047 58.000 0.049 0.000 0.975 64 F CB 1.781 40.823 39.000 0.070 0.000 1.146 64 F HN -0.023 nan 8.300 nan 0.000 0.444 65 E N 2.668 122.984 120.200 0.195 0.000 2.072 65 E HA -0.060 4.290 4.350 -0.001 0.000 0.190 65 E C 0.164 176.815 176.600 0.085 0.000 0.982 65 E CA 0.961 57.431 56.400 0.115 0.000 0.803 65 E CB 0.420 30.184 29.700 0.107 0.000 0.755 65 E HN 0.539 nan 8.360 nan 0.000 0.453 66 K N -1.080 119.399 120.400 0.131 0.000 2.557 66 K HA 0.491 4.810 4.320 -0.001 0.000 0.257 66 K C -1.514 175.151 176.600 0.107 0.000 0.933 66 K CA -0.245 56.092 56.287 0.082 0.000 0.820 66 K CB 2.026 34.574 32.500 0.079 0.000 1.330 66 K HN 0.147 nan 8.250 nan 0.000 0.432 67 G N 0.697 109.508 108.800 0.018 0.000 2.703 67 G HA2 0.651 4.610 3.960 -0.001 0.000 0.294 67 G HA3 0.651 4.610 3.960 -0.001 0.000 0.294 67 G C -1.428 173.538 174.900 0.111 0.000 1.451 67 G CA -0.562 44.559 45.100 0.035 0.000 0.869 67 G HN 0.672 nan 8.290 nan 0.000 0.516 68 G N -1.266 107.624 108.800 0.150 0.000 2.667 68 G HA2 0.664 4.623 3.960 -0.001 0.000 0.298 68 G HA3 0.664 4.623 3.960 -0.001 0.000 0.298 68 G C -1.498 173.487 174.900 0.142 0.000 1.377 68 G CA -0.590 44.627 45.100 0.195 0.000 0.964 68 G HN 1.205 nan 8.290 nan 0.000 0.493 69 V N 2.255 122.250 119.914 0.135 0.000 2.357 69 V HA 0.409 4.528 4.120 -0.001 0.000 0.281 69 V C -0.965 175.170 176.094 0.067 0.000 1.015 69 V CA -1.197 61.121 62.300 0.030 0.000 0.827 69 V CB 1.040 32.818 31.823 -0.075 0.000 1.018 69 V HN 0.618 nan 8.190 nan 0.000 0.432 70 N N 2.743 121.491 118.700 0.080 0.000 2.361 70 N HA 0.734 5.474 4.740 -0.001 0.000 0.302 70 N C -0.886 174.675 175.510 0.085 0.000 1.074 70 N CA -0.382 52.739 53.050 0.119 0.000 0.850 70 N CB 2.550 41.139 38.487 0.171 0.000 1.228 70 N HN 0.370 nan 8.380 nan 0.000 0.491 71 V N 0.611 120.557 119.914 0.053 0.000 2.487 71 V HA 0.575 4.694 4.120 -0.001 0.000 0.298 71 V C -0.458 175.615 176.094 -0.036 0.000 1.028 71 V CA -0.585 61.722 62.300 0.010 0.000 0.860 71 V CB 1.733 33.542 31.823 -0.024 0.000 0.991 71 V HN 0.677 nan 8.190 nan 0.000 0.427 72 S N 4.017 119.715 115.700 -0.002 0.000 2.532 72 S HA 0.805 5.274 4.470 -0.001 0.000 0.299 72 S C -1.225 173.326 174.600 -0.080 0.000 1.105 72 S CA -0.434 57.761 58.200 -0.009 0.000 1.018 72 S CB 1.653 64.919 63.200 0.111 0.000 1.021 72 S HN 0.467 nan 8.310 nan 0.000 0.483 73 V N 5.347 125.182 119.914 -0.132 0.000 2.444 73 V HA 0.632 4.751 4.120 -0.001 0.000 0.294 73 V C -0.670 175.277 176.094 -0.244 0.000 1.022 73 V CA -0.540 61.614 62.300 -0.242 0.000 0.850 73 V CB 1.695 33.456 31.823 -0.102 0.000 0.992 73 V HN 0.750 nan 8.190 nan 0.000 0.426 74 V N 5.110 124.744 119.914 -0.467 0.000 2.735 74 V HA 0.596 4.715 4.120 -0.001 0.000 0.310 74 V C -1.392 174.276 176.094 -0.709 0.000 1.061 74 V CA -0.843 61.249 62.300 -0.346 0.000 0.913 74 V CB 2.195 33.944 31.823 -0.124 0.000 1.005 74 V HN 0.759 nan 8.190 nan 0.000 0.428 75 Y N 1.708 121.724 120.300 -0.474 0.000 2.391 75 Y HA 0.860 5.410 4.550 -0.001 0.000 0.341 75 Y C 0.592 176.067 175.900 -0.708 0.000 0.965 75 Y CA -0.082 57.631 58.100 -0.644 0.000 1.067 75 Y CB 2.510 40.779 38.460 -0.318 0.000 1.199 75 Y HN 0.898 nan 8.280 nan 0.000 0.450 76 G N 1.414 109.656 108.800 -0.930 0.000 2.490 76 G HA2 0.347 4.306 3.960 -0.001 0.000 0.308 76 G HA3 0.347 4.306 3.960 -0.001 0.000 0.308 76 G C -2.193 172.529 174.900 -0.296 0.000 1.286 76 G CA -0.880 43.927 45.100 -0.489 0.000 0.825 76 G HN 0.392 nan 8.290 nan 0.000 0.479 77 Q N 0.209 120.078 119.800 0.116 0.000 2.330 77 Q HA 0.518 4.858 4.340 -0.001 0.000 0.269 77 Q C -0.988 175.204 176.000 0.319 0.000 1.022 77 Q CA -0.592 55.330 55.803 0.198 0.000 0.796 77 Q CB 1.788 30.583 28.738 0.095 0.000 1.271 77 Q HN 0.469 nan 8.270 nan 0.000 0.450 78 L N 2.770 124.172 121.223 0.299 0.000 2.315 78 L HA 0.296 4.636 4.340 -0.001 0.000 0.283 78 L C -0.060 176.876 176.870 0.110 0.000 1.089 78 L CA -0.153 54.773 54.840 0.144 0.000 0.833 78 L CB 1.237 43.340 42.059 0.074 0.000 1.170 78 L HN 0.528 nan 8.230 nan 0.000 0.442 79 S N 4.719 120.472 115.700 0.088 0.000 2.525 79 S HA 0.249 4.718 4.470 -0.001 0.000 0.278 79 S C -1.449 173.184 174.600 0.055 0.000 1.234 79 S CA -1.128 57.111 58.200 0.065 0.000 1.058 79 S CB 1.662 64.894 63.200 0.053 0.000 0.983 79 S HN 0.431 nan 8.310 nan 0.000 0.495 80 P HA -0.302 nan 4.420 nan 0.000 0.223 80 P C 1.293 178.617 177.300 0.040 0.000 1.153 80 P CA 1.657 64.783 63.100 0.043 0.000 0.853 80 P CB -0.066 31.655 31.700 0.036 0.000 0.777 81 A N -1.038 121.804 122.820 0.035 0.000 2.082 81 A HA -0.262 4.058 4.320 -0.001 0.000 0.224 81 A C 2.100 179.719 177.584 0.059 0.000 1.179 81 A CA 2.695 54.751 52.037 0.032 0.000 0.670 81 A CB -1.214 17.797 19.000 0.019 0.000 0.817 81 A HN 0.355 nan 8.150 nan 0.000 0.475 82 A N -2.783 120.082 122.820 0.076 0.000 2.048 82 A HA 0.399 4.718 4.320 -0.001 0.000 0.197 82 A C 1.769 179.383 177.584 0.050 0.000 1.486 82 A CA 0.764 52.861 52.037 0.101 0.000 1.029 82 A CB -0.155 18.956 19.000 0.186 0.000 1.101 82 A HN 0.385 nan 8.150 nan 0.000 0.470 83 V N 1.336 121.277 119.914 0.044 0.000 2.546 83 V HA -0.241 3.878 4.120 -0.001 0.000 0.254 83 V C 2.516 178.630 176.094 0.033 0.000 1.076 83 V CA 2.572 64.897 62.300 0.041 0.000 1.087 83 V CB -0.574 31.284 31.823 0.058 0.000 0.674 83 V HN 0.580 nan 8.190 nan 0.000 0.470 84 S N 0.114 115.832 115.700 0.031 0.000 2.427 84 S HA 0.135 4.604 4.470 -0.001 0.000 0.224 84 S C 2.014 176.625 174.600 0.017 0.000 1.047 84 S CA 0.791 59.004 58.200 0.021 0.000 0.953 84 S CB -0.190 63.022 63.200 0.020 0.000 0.824 84 S HN 0.598 nan 8.310 nan 0.000 0.502 85 A N 0.697 123.537 122.820 0.032 0.000 2.239 85 A HA 0.278 4.598 4.320 -0.001 0.000 0.209 85 A C 1.785 179.390 177.584 0.035 0.000 1.171 85 A CA 0.629 52.692 52.037 0.044 0.000 0.768 85 A CB -0.576 18.471 19.000 0.078 0.000 0.790 85 A HN 0.459 nan 8.150 nan 0.000 0.478 86 M N -1.985 117.619 119.600 0.006 0.000 2.421 86 M HA 0.129 4.609 4.480 -0.001 0.000 0.258 86 M C 1.835 178.121 176.300 -0.024 0.000 1.122 86 M CA 0.259 55.544 55.300 -0.026 0.000 1.078 86 M CB 0.270 32.812 32.600 -0.096 0.000 1.380 86 M HN 0.245 nan 8.290 nan 0.000 0.499 87 K N 0.839 121.221 120.400 -0.029 0.000 2.147 87 K HA -0.102 4.217 4.320 -0.001 0.000 0.205 87 K C 1.902 178.445 176.600 -0.094 0.000 1.049 87 K CA 1.332 57.592 56.287 -0.044 0.000 0.936 87 K CB -0.036 32.452 32.500 -0.020 0.000 0.722 87 K HN 0.317 nan 8.250 nan 0.000 0.446 88 A N 1.857 124.623 122.820 -0.091 0.000 1.915 88 A HA -0.230 4.089 4.320 -0.001 0.000 0.220 88 A C 1.474 178.943 177.584 -0.192 0.000 1.198 88 A CA 2.229 54.200 52.037 -0.110 0.000 0.647 88 A CB -0.337 18.616 19.000 -0.078 0.000 0.825 88 A HN 0.339 nan 8.150 nan 0.000 0.456 89 D N -1.879 118.324 120.400 -0.327 0.000 2.369 89 D HA 0.086 4.725 4.640 -0.001 0.000 0.211 89 D C -0.439 175.218 176.300 -1.070 0.000 1.077 89 D CA 0.235 53.870 54.000 -0.608 0.000 0.842 89 D CB 0.098 40.490 40.800 -0.680 0.000 0.947 89 D HN 0.548 nan 8.370 nan 0.000 0.509 90 H N 0.647 119.487 119.070 -0.383 0.000 3.078 90 H HA 0.142 4.697 4.556 -0.001 0.000 0.319 90 H C 0.535 175.691 175.328 -0.285 0.000 0.995 90 H CA -0.333 55.395 56.048 -0.534 0.000 1.417 90 H CB 1.638 30.837 29.762 -0.937 0.000 1.598 90 H HN -0.088 nan 8.280 nan 0.000 0.515 91 K N 0.432 120.747 120.400 -0.141 0.000 2.418 91 K HA 0.053 4.373 4.320 -0.001 0.000 0.195 91 K C 0.647 177.225 176.600 -0.037 0.000 1.035 91 K CA 0.676 56.914 56.287 -0.081 0.000 1.003 91 K CB 0.460 32.914 32.500 -0.076 0.000 0.793 91 K HN 0.113 nan 8.250 nan 0.000 0.494 92 N N 0.245 118.937 118.700 -0.014 0.000 2.203 92 N HA 0.113 4.853 4.740 -0.001 0.000 0.207 92 N C -0.801 174.748 175.510 0.065 0.000 1.130 92 N CA -0.282 52.777 53.050 0.016 0.000 0.861 92 N CB 0.307 38.788 38.487 -0.010 0.000 1.005 92 N HN 0.141 nan 8.380 nan 0.000 0.507 93 L N 1.508 122.777 121.223 0.077 0.000 2.371 93 L HA 0.331 4.671 4.340 -0.001 0.000 0.272 93 L C -0.369 176.547 176.870 0.078 0.000 1.124 93 L CA 0.273 55.183 54.840 0.118 0.000 0.816 93 L CB 0.148 42.278 42.059 0.118 0.000 1.129 93 L HN 0.244 nan 8.230 nan 0.000 0.448 94 R N 5.456 126.000 120.500 0.074 0.000 3.437 94 R HA 0.168 4.507 4.340 -0.001 0.000 0.283 94 R C -1.788 174.560 176.300 0.079 0.000 0.746 94 R CA -0.271 55.877 56.100 0.081 0.000 0.984 94 R CB -1.346 29.005 30.300 0.084 0.000 1.520 94 R HN 0.532 nan 8.270 nan 0.000 0.443 95 L N 2.286 123.551 121.223 0.071 0.000 2.440 95 L HA 0.380 4.719 4.340 -0.001 0.000 0.261 95 L C -2.383 174.516 176.870 0.048 0.000 1.382 95 L CA -1.568 53.310 54.840 0.063 0.000 0.871 95 L CB 1.802 43.903 42.059 0.069 0.000 1.052 95 L HN 0.201 nan 8.230 nan 0.000 0.509 96 P HA 0.189 nan 4.420 nan 0.000 0.284 96 P C -0.510 176.807 177.300 0.028 0.000 1.343 96 P CA -0.133 62.986 63.100 0.031 0.000 0.826 96 P CB 0.789 32.507 31.700 0.029 0.000 0.956 97 E N 2.487 122.702 120.200 0.026 0.000 1.791 97 E HA 0.102 4.451 4.350 -0.001 0.000 0.263 97 E C -0.489 176.122 176.600 0.018 0.000 1.213 97 E CA -0.119 56.295 56.400 0.023 0.000 0.991 97 E CB -0.166 29.547 29.700 0.022 0.000 1.068 97 E HN 0.438 nan 8.360 nan 0.000 0.417 98 D N 2.375 122.786 120.400 0.018 0.000 2.341 98 D HA 0.030 4.669 4.640 -0.001 0.000 0.245 98 D C -1.177 175.131 176.300 0.013 0.000 1.106 98 D CA -1.341 52.669 54.000 0.016 0.000 0.905 98 D CB 0.870 41.680 40.800 0.017 0.000 1.202 98 D HN 0.144 nan 8.370 nan 0.000 0.426 99 P HA -0.199 nan 4.420 nan 0.000 0.218 99 P C 0.636 177.942 177.300 0.009 0.000 1.150 99 P CA 1.431 64.536 63.100 0.008 0.000 0.841 99 P CB 0.353 32.057 31.700 0.007 0.000 0.784 100 K N -3.567 116.840 120.400 0.011 0.000 3.164 100 K HA 0.064 4.384 4.320 -0.001 0.000 0.214 100 K C 1.756 178.364 176.600 0.013 0.000 1.957 100 K CA 1.415 57.708 56.287 0.011 0.000 1.446 100 K CB -0.262 32.243 32.500 0.010 0.000 2.272 100 K HN 0.073 nan 8.250 nan 0.000 0.592 101 T N -0.156 114.406 114.554 0.014 0.000 2.815 101 T HA 0.118 4.468 4.350 -0.001 0.000 0.244 101 T C 1.386 176.098 174.700 0.019 0.000 1.040 101 T CA 0.605 62.714 62.100 0.016 0.000 1.176 101 T CB -1.126 67.751 68.868 0.015 0.000 0.880 101 T HN 0.229 nan 8.240 nan 0.000 0.414 102 G N 2.620 111.432 108.800 0.020 0.000 2.238 102 G HA2 0.270 4.229 3.960 -0.001 0.000 0.234 102 G HA3 0.270 4.229 3.960 -0.001 0.000 0.234 102 G C -0.195 174.721 174.900 0.027 0.000 1.181 102 G CA -0.349 44.765 45.100 0.024 0.000 0.871 102 G HN 0.615 nan 8.290 nan 0.000 0.490 103 L N 4.926 126.168 121.223 0.032 0.000 2.407 103 L HA 0.222 4.561 4.340 -0.001 0.000 0.282 103 L C -1.832 175.061 176.870 0.039 0.000 1.110 103 L CA -1.344 53.517 54.840 0.035 0.000 0.863 103 L CB 0.856 42.938 42.059 0.037 0.000 1.207 103 L HN 0.371 nan 8.230 nan 0.000 0.454 104 P HA 0.308 nan 4.420 nan 0.000 0.224 104 P C 0.770 178.094 177.300 0.040 0.000 1.784 104 P CA -0.380 62.743 63.100 0.039 0.000 1.198 104 P CB 1.417 33.136 31.700 0.033 0.000 1.654 105 V N 1.467 121.409 119.914 0.046 0.000 0.679 105 V HA -0.509 3.611 4.120 -0.001 0.000 0.092 105 V C 1.599 177.720 176.094 0.044 0.000 0.972 105 V CA 2.786 65.117 62.300 0.051 0.000 3.137 105 V CB -2.655 29.202 31.823 0.057 0.000 0.299 105 V HN 0.705 nan 8.190 nan 0.000 0.262 106 T N -1.693 112.885 114.554 0.041 0.000 14.167 106 T HA -0.332 4.017 4.350 -0.001 0.000 0.419 106 T C 0.613 175.338 174.700 0.042 0.000 1.441 106 T CA 2.029 64.152 62.100 0.037 0.000 2.332 106 T CB -1.196 67.691 68.868 0.032 0.000 2.758 106 T HN 1.990 nan 8.240 nan 0.000 0.248 107 D N 0.466 120.892 120.400 0.043 0.000 2.125 107 D HA -0.009 4.631 4.640 -0.001 0.000 0.249 107 D C 0.364 176.698 176.300 0.057 0.000 0.851 107 D CA 3.219 57.247 54.000 0.047 0.000 1.521 107 D CB -1.353 39.476 40.800 0.049 0.000 1.397 107 D HN 2.366 nan 8.370 nan 0.000 0.720 108 G N -0.186 108.653 108.800 0.065 0.000 2.617 108 G HA2 0.334 4.293 3.960 -0.001 0.000 0.686 108 G HA3 0.334 4.293 3.960 -0.001 0.000 0.686 108 G C -1.139 173.818 174.900 0.094 0.000 1.214 108 G CA 0.144 45.292 45.100 0.079 0.000 0.796 108 G HN 1.056 nan 8.290 nan 0.000 0.654 109 V N 2.342 122.324 119.914 0.113 0.000 2.540 109 V HA 0.746 4.866 4.120 -0.001 0.000 0.302 109 V C -0.054 176.120 176.094 0.134 0.000 1.035 109 V CA -1.165 61.214 62.300 0.132 0.000 0.873 109 V CB 1.667 33.576 31.823 0.144 0.000 0.992 109 V HN 0.813 nan 8.190 nan 0.000 0.428 110 K N 5.499 125.956 120.400 0.095 0.000 2.202 110 K HA 0.458 4.778 4.320 -0.001 0.000 0.264 110 K C -0.585 175.883 176.600 -0.219 0.000 1.010 110 K CA 0.097 56.334 56.287 -0.082 0.000 0.940 110 K CB 1.108 33.548 32.500 -0.100 0.000 0.983 110 K HN 0.664 nan 8.250 nan 0.000 0.475 111 F N -0.257 119.306 119.950 -0.645 0.000 2.643 111 F HA 0.705 5.231 4.527 -0.001 0.000 0.314 111 F C -1.413 173.825 175.800 -0.937 0.000 1.096 111 F CA -1.587 55.919 58.000 -0.822 0.000 0.953 111 F CB 1.182 39.800 39.000 -0.637 0.000 1.345 111 F HN 0.335 nan 8.300 nan 0.000 0.468 112 F N 1.618 120.972 119.950 -0.993 0.000 2.565 112 F HA 0.891 5.418 4.527 -0.001 0.000 0.313 112 F C -1.425 174.005 175.800 -0.618 0.000 1.091 112 F CA -0.839 56.652 58.000 -0.849 0.000 0.915 112 F CB 1.916 40.615 39.000 -0.502 0.000 1.208 112 F HN 0.994 nan 8.300 nan 0.000 0.453 113 A N 3.653 125.751 122.820 -1.203 0.000 2.486 113 A HA 0.803 5.122 4.320 -0.001 0.000 0.300 113 A C -1.367 175.662 177.584 -0.925 0.000 1.048 113 A CA -0.236 51.357 52.037 -0.740 0.000 0.696 113 A CB 0.759 19.672 19.000 -0.146 0.000 1.278 113 A HN 1.635 nan 8.150 nan 0.000 0.405 114 C N -0.039 118.998 119.300 -0.440 0.000 3.170 114 C HA 1.054 5.513 4.460 -0.001 0.000 0.319 114 C C 0.038 175.034 174.990 0.010 0.000 1.260 114 C CA 0.147 59.027 59.018 -0.229 0.000 1.374 114 C CB 1.168 28.834 27.740 -0.123 0.000 1.739 114 C HN 2.362 nan 8.230 nan 0.000 0.479 115 G N 0.937 109.759 108.800 0.038 0.000 2.632 115 G HA2 0.595 4.554 3.960 -0.001 0.000 0.292 115 G HA3 0.595 4.554 3.960 -0.001 0.000 0.292 115 G C -2.360 172.599 174.900 0.099 0.000 1.465 115 G CA -0.649 44.508 45.100 0.096 0.000 0.824 115 G HN 1.389 nan 8.290 nan 0.000 0.509 116 L N 0.923 122.228 121.223 0.137 0.000 2.307 116 L HA 0.846 5.186 4.340 -0.001 0.000 0.284 116 L C -0.085 176.800 176.870 0.025 0.000 1.023 116 L CA -0.647 54.265 54.840 0.120 0.000 0.810 116 L CB 1.915 44.127 42.059 0.256 0.000 1.231 116 L HN 0.585 nan 8.230 nan 0.000 0.423 117 S N 6.362 122.074 115.700 0.019 0.000 2.557 117 S HA 0.705 5.174 4.470 -0.001 0.000 0.291 117 S C -0.904 173.688 174.600 -0.014 0.000 1.116 117 S CA -0.738 57.455 58.200 -0.013 0.000 0.992 117 S CB 1.259 64.503 63.200 0.074 0.000 1.028 117 S HN 0.738 nan 8.310 nan 0.000 0.484 118 M N 5.304 124.845 119.600 -0.097 0.000 2.378 118 M HA 0.725 5.204 4.480 -0.001 0.000 0.289 118 M C -2.259 174.004 176.300 -0.062 0.000 1.136 118 M CA -0.510 54.733 55.300 -0.095 0.000 0.917 118 M CB 1.871 34.335 32.600 -0.226 0.000 1.669 118 M HN 0.429 nan 8.290 nan 0.000 0.461 119 V N 5.559 125.459 119.914 -0.025 0.000 2.686 119 V HA 0.609 4.728 4.120 -0.001 0.000 0.306 119 V C -0.929 175.026 176.094 -0.231 0.000 1.065 119 V CA -0.704 61.538 62.300 -0.095 0.000 0.894 119 V CB 2.106 33.932 31.823 0.005 0.000 1.004 119 V HN 0.715 nan 8.190 nan 0.000 0.424 120 I N 4.069 124.429 120.570 -0.350 0.000 2.465 120 I HA 0.513 4.682 4.170 -0.001 0.000 0.291 120 I C -0.660 175.264 176.117 -0.322 0.000 1.014 120 I CA -0.510 60.635 61.300 -0.259 0.000 1.093 120 I CB 1.950 39.845 38.000 -0.176 0.000 1.267 120 I HN 0.607 nan 8.210 nan 0.000 0.431 121 H N 5.589 124.707 119.070 0.079 0.000 2.792 121 H HA 0.364 4.919 4.556 -0.001 0.000 0.298 121 H C -2.473 172.971 175.328 0.193 0.000 1.042 121 H CA -1.834 54.251 56.048 0.063 0.000 1.300 121 H CB 1.609 31.345 29.762 -0.043 0.000 1.431 121 H HN 0.167 nan 8.280 nan 0.000 0.496 122 P HA -0.053 nan 4.420 nan 0.000 0.269 122 P C 1.335 178.683 177.300 0.081 0.000 1.215 122 P CA -0.177 63.068 63.100 0.242 0.000 0.780 122 P CB 1.523 33.324 31.700 0.169 0.000 0.898 123 V N 0.901 120.822 119.914 0.011 0.000 2.261 123 V HA -0.170 3.950 4.120 -0.001 0.000 0.246 123 V C 1.244 177.238 176.094 -0.167 0.000 1.047 123 V CA 1.611 63.890 62.300 -0.035 0.000 1.015 123 V CB -0.860 30.958 31.823 -0.010 0.000 0.642 123 V HN 0.689 nan 8.190 nan 0.000 0.446 124 N N 0.679 119.258 118.700 -0.201 0.000 2.452 124 N HA 0.040 4.779 4.740 -0.001 0.000 0.266 124 N C -1.772 173.551 175.510 -0.312 0.000 1.175 124 N CA -1.392 51.420 53.050 -0.396 0.000 0.945 124 N CB 1.643 40.050 38.487 -0.132 0.000 1.063 124 N HN 0.039 nan 8.380 nan 0.000 0.472 125 P HA -0.156 nan 4.420 nan 0.000 0.218 125 P C 0.606 177.850 177.300 -0.094 0.000 1.146 125 P CA 1.407 64.364 63.100 -0.239 0.000 0.820 125 P CB 0.096 31.648 31.700 -0.247 0.000 0.778 126 H N -1.774 117.367 119.070 0.119 0.000 2.535 126 H HA 0.309 4.865 4.556 -0.001 0.000 0.273 126 H C 0.780 176.219 175.328 0.185 0.000 0.983 126 H CA 0.334 56.538 56.048 0.260 0.000 1.238 126 H CB 0.014 29.866 29.762 0.151 0.000 1.412 126 H HN 0.057 nan 8.280 nan 0.000 0.562 127 A N 3.460 126.365 122.820 0.141 0.000 2.274 127 A HA 0.363 4.682 4.320 -0.001 0.000 0.309 127 A C -2.208 175.445 177.584 0.115 0.000 1.226 127 A CA -1.460 50.628 52.037 0.085 0.000 0.853 127 A CB 0.665 19.669 19.000 0.007 0.000 1.146 127 A HN -0.029 nan 8.150 nan 0.000 0.518 128 P HA 0.204 nan 4.420 nan 0.000 0.277 128 P C 0.021 177.443 177.300 0.202 0.000 1.240 128 P CA -0.014 63.168 63.100 0.138 0.000 0.798 128 P CB 0.680 32.444 31.700 0.106 0.000 0.979 129 T N 1.389 115.981 114.554 0.063 0.000 2.926 129 T HA 0.319 4.668 4.350 -0.001 0.000 0.307 129 T C 0.296 174.939 174.700 -0.095 0.000 1.059 129 T CA 0.702 62.783 62.100 -0.031 0.000 1.122 129 T CB 0.066 68.836 68.868 -0.165 0.000 0.972 129 T HN 0.482 nan 8.240 nan 0.000 0.545 130 T N 1.477 115.909 114.554 -0.204 0.000 2.883 130 T HA 0.450 4.799 4.350 -0.001 0.000 0.301 130 T C -1.904 172.703 174.700 -0.156 0.000 1.158 130 T CA -0.763 61.190 62.100 -0.244 0.000 1.007 130 T CB 1.315 69.903 68.868 -0.466 0.000 1.186 130 T HN 0.722 nan 8.240 nan 0.000 0.499 131 H N 3.004 121.961 119.070 -0.188 0.000 2.894 131 H HA 0.708 5.263 4.556 -0.001 0.000 0.367 131 H C -2.066 173.164 175.328 -0.164 0.000 1.144 131 H CA -0.632 55.319 56.048 -0.161 0.000 1.180 131 H CB 1.810 31.511 29.762 -0.101 0.000 1.758 131 H HN 0.649 nan 8.280 nan 0.000 0.541 132 L N 4.726 125.397 121.223 -0.920 0.000 2.434 132 L HA 0.473 4.812 4.340 -0.001 0.000 0.260 132 L C -1.721 174.564 176.870 -0.975 0.000 0.983 132 L CA -0.648 53.663 54.840 -0.882 0.000 0.820 132 L CB 2.111 43.753 42.059 -0.694 0.000 1.361 132 L HN 0.721 nan 8.230 nan 0.000 0.410 133 N N 2.715 120.818 118.700 -0.994 0.000 2.406 133 N HA 0.385 5.125 4.740 -0.001 0.000 0.283 133 N C -2.274 172.541 175.510 -1.160 0.000 1.074 133 N CA -0.265 52.342 53.050 -0.739 0.000 0.916 133 N CB 1.759 39.971 38.487 -0.459 0.000 1.639 133 N HN 0.567 nan 8.380 nan 0.000 0.485 134 Y N 1.823 121.939 120.300 -0.307 0.000 2.406 134 Y HA 0.515 5.065 4.550 -0.001 0.000 0.340 134 Y C 0.320 176.238 175.900 0.030 0.000 0.975 134 Y CA -0.828 57.146 58.100 -0.209 0.000 1.056 134 Y CB 1.780 40.021 38.460 -0.364 0.000 1.210 134 Y HN 0.507 nan 8.280 nan 0.000 0.448 135 R N 1.351 121.983 120.500 0.220 0.000 2.764 135 R HA 0.708 5.048 4.340 -0.001 0.000 0.270 135 R C -2.413 174.071 176.300 0.306 0.000 1.014 135 R CA -1.132 55.094 56.100 0.210 0.000 0.904 135 R CB 2.419 32.759 30.300 0.066 0.000 1.236 135 R HN 0.620 nan 8.270 nan 0.000 0.466 136 Y N 1.216 121.521 120.300 0.008 0.000 2.504 136 Y HA 0.672 5.221 4.550 -0.001 0.000 0.344 136 Y C -2.128 173.655 175.900 -0.196 0.000 1.023 136 Y CA -1.445 56.517 58.100 -0.231 0.000 1.020 136 Y CB 2.216 40.483 38.460 -0.321 0.000 1.282 136 Y HN 0.704 nan 8.280 nan 0.000 0.454 137 F N 5.336 124.442 119.950 -1.407 0.000 2.591 137 F HA 0.604 5.131 4.527 -0.001 0.000 0.309 137 F C -1.620 173.361 175.800 -1.366 0.000 1.098 137 F CA -0.326 56.904 58.000 -1.284 0.000 0.937 137 F CB 1.735 39.763 39.000 -1.620 0.000 1.250 137 F HN 0.623 nan 8.300 nan 0.000 0.447 138 E N 2.552 122.044 120.200 -1.181 0.000 2.335 138 E HA 0.424 4.773 4.350 -0.001 0.000 0.280 138 E C -1.629 174.740 176.600 -0.385 0.000 0.918 138 E CA -0.997 55.129 56.400 -0.456 0.000 0.765 138 E CB 1.903 31.565 29.700 -0.063 0.000 1.218 138 E HN 0.590 nan 8.360 nan 0.000 0.425 139 T N -0.332 114.223 114.554 0.000 0.000 2.847 139 T HA 0.452 4.802 4.350 -0.001 0.000 0.279 139 T C -0.538 174.391 174.700 0.380 0.000 0.984 139 T CA -0.533 61.648 62.100 0.136 0.000 0.988 139 T CB 0.562 69.555 68.868 0.208 0.000 1.040 139 T HN 0.464 nan 8.240 nan 0.000 0.528 140 W N 1.235 122.571 121.300 0.060 0.000 2.606 140 W HA 0.507 5.166 4.660 -0.001 0.000 0.332 140 W C 0.199 176.755 176.519 0.061 0.000 1.052 140 W CA -1.460 55.915 57.345 0.050 0.000 1.223 140 W CB 0.709 30.191 29.460 0.037 0.000 1.383 140 W HN 0.636 nan 8.180 nan 0.000 0.524 141 N N 1.204 120.033 118.700 0.215 0.000 2.354 141 N HA -0.024 4.716 4.740 -0.001 0.000 0.246 141 N C 1.217 176.803 175.510 0.126 0.000 1.285 141 N CA -0.075 53.054 53.050 0.133 0.000 0.925 141 N CB 0.596 39.124 38.487 0.068 0.000 1.174 141 N HN 0.389 nan 8.380 nan 0.000 0.478 142 Q N 0.442 120.298 119.800 0.094 0.000 2.181 142 Q HA -0.166 4.174 4.340 -0.001 0.000 0.205 142 Q C 0.549 176.573 176.000 0.039 0.000 0.980 142 Q CA 1.290 57.142 55.803 0.081 0.000 0.862 142 Q CB -0.221 28.552 28.738 0.059 0.000 0.905 142 Q HN 0.644 nan 8.270 nan 0.000 0.429 143 D N -1.510 118.888 120.400 -0.004 0.000 2.349 143 D HA 0.030 4.670 4.640 -0.001 0.000 0.224 143 D C 1.095 177.297 176.300 -0.163 0.000 1.029 143 D CA 0.823 54.786 54.000 -0.061 0.000 0.879 143 D CB -0.087 40.678 40.800 -0.057 0.000 0.906 143 D HN 0.270 nan 8.370 nan 0.000 0.528 144 G N 0.330 109.002 108.800 -0.214 0.000 2.179 144 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.260 144 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.260 144 G C 0.513 174.956 174.900 -0.763 0.000 0.977 144 G CA 0.639 45.358 45.100 -0.636 0.000 0.641 144 G HN 0.783 nan 8.290 nan 0.000 0.533 145 T N -0.636 113.701 114.554 -0.361 0.000 2.882 145 T HA 0.614 4.963 4.350 -0.001 0.000 0.287 145 T C -2.452 172.167 174.700 -0.134 0.000 1.014 145 T CA -1.460 60.487 62.100 -0.255 0.000 1.049 145 T CB 2.081 70.875 68.868 -0.123 0.000 1.001 145 T HN 0.080 nan 8.240 nan 0.000 0.525 146 P HA 0.197 nan 4.420 nan 0.000 0.271 146 P C 0.149 177.587 177.300 0.229 0.000 1.220 146 P CA -0.305 62.891 63.100 0.161 0.000 0.768 146 P CB 0.901 32.699 31.700 0.163 0.000 0.848 147 Q N 2.346 122.310 119.800 0.273 0.000 2.178 147 Q HA 0.091 4.430 4.340 -0.001 0.000 0.197 147 Q C -0.203 175.964 176.000 0.279 0.000 0.998 147 Q CA 0.696 56.646 55.803 0.245 0.000 0.845 147 Q CB -0.007 28.852 28.738 0.201 0.000 0.943 147 Q HN 0.318 nan 8.270 nan 0.000 0.514 148 T N 2.484 117.184 114.554 0.242 0.000 2.806 148 T HA 0.367 4.716 4.350 -0.001 0.000 0.290 148 T C -0.913 173.923 174.700 0.226 0.000 0.966 148 T CA -0.549 61.664 62.100 0.188 0.000 1.060 148 T CB 0.372 69.375 68.868 0.225 0.000 0.927 148 T HN 0.447 nan 8.240 nan 0.000 0.485 149 W N 2.443 123.831 121.300 0.147 0.000 3.075 149 W HA 0.689 5.348 4.660 -0.001 0.000 0.334 149 W C -2.362 174.272 176.519 0.192 0.000 1.243 149 W CA -1.775 55.543 57.345 -0.044 0.000 1.170 149 W CB 0.785 30.235 29.460 -0.017 0.000 1.452 149 W HN 0.824 nan 8.180 nan 0.000 0.572 150 W N 0.634 122.074 121.300 0.233 0.000 3.153 150 W HA 0.724 5.384 4.660 -0.001 0.000 0.316 150 W C -2.621 174.061 176.519 0.272 0.000 1.255 150 W CA -1.810 55.699 57.345 0.274 0.000 1.192 150 W CB 0.259 29.785 29.460 0.110 0.000 1.400 150 W HN 0.224 nan 8.180 nan 0.000 0.568 151 F N 1.778 122.231 119.950 0.839 0.000 2.470 151 F HA 0.895 5.422 4.527 -0.001 0.000 0.329 151 F C 0.892 177.079 175.800 0.646 0.000 1.072 151 F CA -0.520 57.914 58.000 0.723 0.000 0.989 151 F CB 2.330 41.786 39.000 0.762 0.000 1.193 151 F HN 0.709 nan 8.300 nan 0.000 0.481 152 G N -0.439 108.628 108.800 0.445 0.000 2.619 152 G HA2 0.685 4.645 3.960 -0.001 0.000 0.296 152 G HA3 0.685 4.645 3.960 -0.001 0.000 0.296 152 G C -0.828 173.577 174.900 -0.825 0.000 1.334 152 G CA -0.358 44.562 45.100 -0.300 0.000 0.934 152 G HN 1.061 nan 8.290 nan 0.000 0.476 153 G N -1.496 106.239 108.800 -1.775 0.000 2.368 153 G HA2 0.785 4.744 3.960 -0.001 0.000 0.269 153 G HA3 0.785 4.744 3.960 -0.001 0.000 0.269 153 G C -0.071 173.922 174.900 -1.513 0.000 1.291 153 G CA 0.833 45.035 45.100 -1.498 0.000 0.903 153 G HN 2.538 nan 8.290 nan 0.000 0.483 154 G N -1.903 106.185 108.800 -1.188 0.000 2.359 154 G HA2 0.669 4.628 3.960 -0.001 0.000 0.303 154 G HA3 0.669 4.628 3.960 -0.001 0.000 0.303 154 G C -0.623 173.998 174.900 -0.464 0.000 1.293 154 G CA 1.037 45.825 45.100 -0.520 0.000 0.964 154 G HN 2.601 nan 8.290 nan 0.000 0.531 155 A N -0.024 122.714 122.820 -0.137 0.000 2.594 155 A HA 0.911 5.230 4.320 -0.001 0.000 0.295 155 A C -1.255 176.398 177.584 0.115 0.000 1.071 155 A CA 0.361 52.368 52.037 -0.050 0.000 0.685 155 A CB 1.869 20.923 19.000 0.090 0.000 1.285 155 A HN 1.789 nan 8.150 nan 0.000 0.405 156 D N 0.125 120.591 120.400 0.111 0.000 2.623 156 D HA 0.532 5.172 4.640 -0.001 0.000 0.241 156 D C -1.792 174.223 176.300 -0.475 0.000 1.241 156 D CA -0.425 53.489 54.000 -0.144 0.000 0.788 156 D CB 1.702 42.365 40.800 -0.229 0.000 1.413 156 D HN 0.514 nan 8.370 nan 0.000 0.429 157 L N -0.035 120.784 121.223 -0.673 0.000 2.365 157 L HA 0.549 4.888 4.340 -0.001 0.000 0.273 157 L C -0.791 175.862 176.870 -0.362 0.000 1.000 157 L CA 0.104 54.534 54.840 -0.683 0.000 0.819 157 L CB 2.239 43.667 42.059 -1.052 0.000 1.284 157 L HN 0.573 nan 8.230 nan 0.000 0.418 158 T N 5.262 119.678 114.554 -0.230 0.000 3.226 158 T HA 0.381 4.730 4.350 -0.001 0.000 0.378 158 T C -2.731 171.914 174.700 -0.092 0.000 1.380 158 T CA -0.801 61.216 62.100 -0.139 0.000 1.396 158 T CB 0.672 69.493 68.868 -0.078 0.000 1.044 158 T HN 0.385 nan 8.240 nan 0.000 0.586 159 P HA 0.377 nan 4.420 nan 0.000 0.278 159 P C 0.343 177.605 177.300 -0.065 0.000 1.238 159 P CA -0.313 62.780 63.100 -0.012 0.000 0.794 159 P CB 1.584 33.307 31.700 0.039 0.000 0.955 160 S N 0.867 116.516 115.700 -0.085 0.000 2.441 160 S HA 0.075 4.544 4.470 -0.001 0.000 0.224 160 S C 0.129 174.580 174.600 -0.249 0.000 1.043 160 S CA 0.800 58.861 58.200 -0.232 0.000 0.948 160 S CB -0.402 62.613 63.200 -0.308 0.000 0.810 160 S HN 0.489 nan 8.310 nan 0.000 0.504 161 Y N 1.257 121.636 120.300 0.132 0.000 2.334 161 Y HA 0.510 5.059 4.550 -0.001 0.000 0.336 161 Y C -0.444 175.343 175.900 -0.189 0.000 0.960 161 Y CA -1.117 57.001 58.100 0.029 0.000 1.164 161 Y CB 0.887 39.411 38.460 0.106 0.000 1.155 161 Y HN 0.028 nan 8.280 nan 0.000 0.478 162 L N 5.551 126.696 121.223 -0.130 0.000 2.361 162 L HA 0.246 4.586 4.340 -0.001 0.000 0.278 162 L C -1.569 175.057 176.870 -0.408 0.000 1.113 162 L CA -0.258 54.511 54.840 -0.119 0.000 0.849 162 L CB -0.486 41.588 42.059 0.025 0.000 1.155 162 L HN 0.450 nan 8.230 nan 0.000 0.452 163 Y N 4.154 124.572 120.300 0.196 0.000 2.363 163 Y HA 0.217 4.766 4.550 -0.001 0.000 0.325 163 Y C 1.074 177.090 175.900 0.195 0.000 0.984 163 Y CA -0.524 57.680 58.100 0.174 0.000 1.248 163 Y CB 1.417 39.962 38.460 0.140 0.000 1.116 163 Y HN 0.735 nan 8.280 nan 0.000 0.470 164 E N 1.900 122.296 120.200 0.327 0.000 2.097 164 E HA -0.268 4.081 4.350 -0.001 0.000 0.196 164 E C 0.801 177.616 176.600 0.359 0.000 1.000 164 E CA 2.227 58.857 56.400 0.383 0.000 0.804 164 E CB 0.430 30.298 29.700 0.280 0.000 0.740 164 E HN 0.854 nan 8.360 nan 0.000 0.454 165 E N 0.920 121.285 120.200 0.275 0.000 2.153 165 E HA -0.181 4.168 4.350 -0.001 0.000 0.194 165 E C 1.628 178.352 176.600 0.207 0.000 0.988 165 E CA 1.414 57.945 56.400 0.219 0.000 0.811 165 E CB -0.135 29.660 29.700 0.159 0.000 0.746 165 E HN 0.349 nan 8.360 nan 0.000 0.466 166 D N 0.331 120.858 120.400 0.211 0.000 2.097 166 D HA -0.077 4.562 4.640 -0.001 0.000 0.197 166 D C 2.144 178.534 176.300 0.149 0.000 0.984 166 D CA 1.533 55.636 54.000 0.172 0.000 0.826 166 D CB -0.889 40.014 40.800 0.171 0.000 0.973 166 D HN 0.316 nan 8.370 nan 0.000 0.460 167 G N 0.690 109.523 108.800 0.055 0.000 2.469 167 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.219 167 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.219 167 G C 1.562 176.549 174.900 0.146 0.000 1.150 167 G CA 0.892 45.861 45.100 -0.220 0.000 0.763 167 G HN 0.306 nan 8.290 nan 0.000 0.561 168 Q N -0.743 119.264 119.800 0.344 0.000 2.079 168 Q HA 0.005 4.345 4.340 -0.001 0.000 0.200 168 Q C 2.517 178.692 176.000 0.291 0.000 0.974 168 Q CA 1.074 57.103 55.803 0.378 0.000 0.840 168 Q CB -0.251 28.676 28.738 0.315 0.000 0.898 168 Q HN 0.424 nan 8.270 nan 0.000 0.430 169 L N -0.134 121.231 121.223 0.237 0.000 2.056 169 L HA -0.117 4.222 4.340 -0.001 0.000 0.207 169 L C 1.981 178.981 176.870 0.217 0.000 1.078 169 L CA 1.523 56.475 54.840 0.186 0.000 0.749 169 L CB -0.471 41.677 42.059 0.149 0.000 0.901 169 L HN 0.137 nan 8.230 nan 0.000 0.433 170 F N -0.486 119.543 119.950 0.133 0.000 2.075 170 F HA -0.253 4.273 4.527 -0.001 0.000 0.297 170 F C 2.662 178.584 175.800 0.202 0.000 1.113 170 F CA 1.982 60.071 58.000 0.148 0.000 1.218 170 F CB -0.382 38.642 39.000 0.039 0.000 0.984 170 F HN 0.217 nan 8.300 nan 0.000 0.472 171 H N -0.791 118.494 119.070 0.360 0.000 2.352 171 H HA -0.194 4.361 4.556 -0.001 0.000 0.299 171 H C 2.147 177.576 175.328 0.168 0.000 1.097 171 H CA 1.890 58.139 56.048 0.335 0.000 1.311 171 H CB -0.372 29.625 29.762 0.393 0.000 1.377 171 H HN 0.322 nan 8.280 nan 0.000 0.504 172 Q N 1.089 121.023 119.800 0.222 0.000 2.050 172 Q HA -0.069 4.270 4.340 -0.001 0.000 0.202 172 Q C 2.505 178.502 176.000 -0.007 0.000 0.980 172 Q CA 1.017 56.857 55.803 0.062 0.000 0.840 172 Q CB -0.332 28.455 28.738 0.083 0.000 0.898 172 Q HN 0.410 nan 8.270 nan 0.000 0.424 173 L N -0.407 120.812 121.223 -0.008 0.000 2.191 173 L HA -0.190 4.149 4.340 -0.001 0.000 0.212 173 L C 2.347 179.115 176.870 -0.171 0.000 1.103 173 L CA 1.102 55.880 54.840 -0.103 0.000 0.769 173 L CB -0.635 41.333 42.059 -0.152 0.000 0.908 173 L HN 0.428 nan 8.230 nan 0.000 0.438 174 H N -0.180 118.835 119.070 -0.091 0.000 2.403 174 H HA -0.110 4.445 4.556 -0.001 0.000 0.298 174 H C 2.166 177.527 175.328 0.054 0.000 1.059 174 H CA 1.086 57.129 56.048 -0.009 0.000 1.363 174 H CB 0.310 30.076 29.762 0.006 0.000 1.410 174 H HN 0.278 nan 8.280 nan 0.000 0.528 175 K N 0.975 121.369 120.400 -0.009 0.000 2.057 175 K HA -0.149 4.171 4.320 -0.001 0.000 0.207 175 K C 1.407 177.947 176.600 -0.098 0.000 1.049 175 K CA 1.754 57.861 56.287 -0.299 0.000 0.931 175 K CB 0.163 32.146 32.500 -0.862 0.000 0.714 175 K HN 0.087 nan 8.250 nan 0.000 0.440 176 D N 0.504 120.856 120.400 -0.081 0.000 2.117 176 D HA -0.146 4.493 4.640 -0.001 0.000 0.197 176 D C 1.788 178.079 176.300 -0.015 0.000 0.987 176 D CA 1.366 55.337 54.000 -0.049 0.000 0.829 176 D CB -0.282 40.487 40.800 -0.052 0.000 0.961 176 D HN 0.379 nan 8.370 nan 0.000 0.460 177 A N 0.734 123.552 122.820 -0.005 0.000 1.865 177 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 177 A C 2.391 180.056 177.584 0.135 0.000 1.191 177 A CA 1.084 53.146 52.037 0.042 0.000 0.623 177 A CB -0.896 18.107 19.000 0.005 0.000 0.826 177 A HN 0.221 nan 8.150 nan 0.000 0.444 178 L N -0.648 120.659 121.223 0.139 0.000 2.141 178 L HA -0.171 4.169 4.340 -0.001 0.000 0.209 178 L C 1.996 178.937 176.870 0.118 0.000 1.094 178 L CA 1.238 56.170 54.840 0.155 0.000 0.763 178 L CB -0.649 41.512 42.059 0.169 0.000 0.908 178 L HN 0.306 nan 8.230 nan 0.000 0.437 179 D N 0.406 120.844 120.400 0.064 0.000 2.144 179 D HA -0.163 4.476 4.640 -0.001 0.000 0.199 179 D C 2.114 178.404 176.300 -0.017 0.000 0.984 179 D CA 1.024 55.036 54.000 0.021 0.000 0.834 179 D CB -0.035 40.762 40.800 -0.005 0.000 0.955 179 D HN 0.223 nan 8.370 nan 0.000 0.465 180 K N -0.384 119.983 120.400 -0.054 0.000 2.218 180 K HA -0.158 4.162 4.320 -0.001 0.000 0.205 180 K C 1.747 178.124 176.600 -0.370 0.000 1.046 180 K CA 1.026 57.187 56.287 -0.210 0.000 0.933 180 K CB 0.025 32.345 32.500 -0.301 0.000 0.728 180 K HN 0.424 nan 8.250 nan 0.000 0.454 181 H N -1.542 117.521 119.070 -0.011 0.000 2.481 181 H HA 0.119 4.674 4.556 -0.001 0.000 0.291 181 H C -0.096 175.232 175.328 -0.000 0.000 1.009 181 H CA 0.563 56.608 56.048 -0.006 0.000 1.282 181 H CB 0.874 30.630 29.762 -0.011 0.000 1.457 181 H HN 0.068 nan 8.280 nan 0.000 0.525 182 D N -0.078 120.380 120.400 0.098 0.000 2.633 182 D HA -0.023 4.617 4.640 -0.001 0.000 0.198 182 D C 0.672 176.985 176.300 0.021 0.000 1.273 182 D CA 0.048 54.077 54.000 0.048 0.000 0.830 182 D CB 0.995 41.827 40.800 0.053 0.000 1.771 182 D HN 0.144 nan 8.370 nan 0.000 0.547 183 T N 0.478 115.044 114.554 0.020 0.000 3.085 183 T HA 0.160 4.510 4.350 -0.001 0.000 0.263 183 T C 1.643 176.361 174.700 0.029 0.000 1.127 183 T CA 0.901 63.018 62.100 0.029 0.000 1.103 183 T CB 0.124 69.008 68.868 0.027 0.000 0.921 183 T HN 0.327 nan 8.240 nan 0.000 0.510 184 A N 1.094 123.913 122.820 -0.001 0.000 2.119 184 A HA 0.366 4.685 4.320 -0.001 0.000 0.216 184 A C 2.251 179.770 177.584 -0.109 0.000 1.152 184 A CA 0.384 52.407 52.037 -0.023 0.000 0.708 184 A CB -0.603 18.385 19.000 -0.019 0.000 0.805 184 A HN 0.543 nan 8.150 nan 0.000 0.460 185 L N -2.162 118.942 121.223 -0.200 0.000 2.072 185 L HA -0.132 4.207 4.340 -0.001 0.000 0.205 185 L C 2.526 179.121 176.870 -0.458 0.000 1.079 185 L CA 1.553 56.043 54.840 -0.584 0.000 0.752 185 L CB -0.655 41.003 42.059 -0.668 0.000 0.906 185 L HN 0.593 nan 8.230 nan 0.000 0.436 186 Y N 1.785 121.982 120.300 -0.172 0.000 2.145 186 Y HA -0.147 4.402 4.550 -0.001 0.000 0.286 186 Y C -0.467 175.499 175.900 0.111 0.000 1.145 186 Y CA 1.524 59.645 58.100 0.036 0.000 1.148 186 Y CB -1.418 37.105 38.460 0.105 0.000 0.981 186 Y HN 0.098 nan 8.280 nan 0.000 0.507 187 P HA -0.212 nan 4.420 nan 0.000 0.215 187 P C 1.305 178.591 177.300 -0.022 0.000 1.153 187 P CA 2.194 65.288 63.100 -0.010 0.000 0.853 187 P CB -0.214 31.531 31.700 0.074 0.000 0.788 188 R N -0.779 119.711 120.500 -0.016 0.000 2.066 188 R HA -0.052 4.287 4.340 -0.001 0.000 0.232 188 R C 2.314 178.833 176.300 0.366 0.000 1.131 188 R CA 1.458 57.611 56.100 0.088 0.000 0.955 188 R CB -0.719 29.568 30.300 -0.021 0.000 0.851 188 R HN 0.163 nan 8.270 nan 0.000 0.432 189 F N 0.637 120.687 119.950 0.166 0.000 2.367 189 F HA -0.075 4.451 4.527 -0.001 0.000 0.298 189 F C 2.577 178.486 175.800 0.181 0.000 1.094 189 F CA -0.027 58.137 58.000 0.273 0.000 1.409 189 F CB -0.004 39.126 39.000 0.216 0.000 1.064 189 F HN 0.054 nan 8.300 nan 0.000 0.528 190 K N 2.005 122.464 120.400 0.098 0.000 2.025 190 K HA -0.205 4.115 4.320 -0.001 0.000 0.207 190 K C 1.993 178.700 176.600 0.179 0.000 1.049 190 K CA 1.470 57.754 56.287 -0.006 0.000 0.933 190 K CB -0.383 31.831 32.500 -0.477 0.000 0.714 190 K HN 0.186 nan 8.250 nan 0.000 0.438 191 K N -0.618 119.877 120.400 0.160 0.000 2.057 191 K HA -0.180 4.140 4.320 -0.001 0.000 0.207 191 K C 2.069 178.830 176.600 0.268 0.000 1.049 191 K CA 1.377 57.768 56.287 0.174 0.000 0.931 191 K CB -0.378 32.188 32.500 0.110 0.000 0.714 191 K HN 0.199 nan 8.250 nan 0.000 0.440 192 W N 1.400 122.787 121.300 0.145 0.000 2.363 192 W HA -0.196 4.464 4.660 -0.001 0.000 0.296 192 W C 2.116 178.668 176.519 0.055 0.000 1.212 192 W CA 0.652 58.081 57.345 0.140 0.000 1.260 192 W CB -1.025 28.603 29.460 0.279 0.000 1.131 192 W HN 0.276 nan 8.180 nan 0.000 0.530 193 C N 0.879 120.400 119.300 0.367 0.000 2.440 193 C HA -0.164 4.295 4.460 -0.001 0.000 0.278 193 C C 2.400 177.534 174.990 0.239 0.000 1.295 193 C CA 1.703 60.869 59.018 0.247 0.000 1.738 193 C CB -1.316 26.633 27.740 0.348 0.000 1.987 193 C HN 0.166 nan 8.230 nan 0.000 0.492 194 D N 0.481 121.020 120.400 0.233 0.000 2.123 194 D HA -0.124 4.516 4.640 -0.001 0.000 0.196 194 D C 2.152 178.521 176.300 0.116 0.000 0.992 194 D CA 1.454 55.565 54.000 0.185 0.000 0.833 194 D CB -0.411 40.486 40.800 0.161 0.000 0.954 194 D HN 0.682 nan 8.370 nan 0.000 0.455 195 E N -0.755 119.502 120.200 0.096 0.000 2.076 195 E HA -0.144 4.205 4.350 -0.001 0.000 0.190 195 E C 1.940 178.531 176.600 -0.015 0.000 0.979 195 E CA 0.359 56.775 56.400 0.026 0.000 0.807 195 E CB -0.146 29.584 29.700 0.049 0.000 0.761 195 E HN 0.308 nan 8.360 nan 0.000 0.454 196 Y N 0.229 120.383 120.300 -0.243 0.000 2.200 196 Y HA -0.159 4.390 4.550 -0.001 0.000 0.290 196 Y C 1.199 176.773 175.900 -0.543 0.000 1.137 196 Y CA 1.365 59.122 58.100 -0.572 0.000 1.163 196 Y CB -0.037 37.517 38.460 -1.510 0.000 0.988 196 Y HN -0.064 nan 8.280 nan 0.000 0.518 197 F N -0.777 118.975 119.950 -0.330 0.000 2.676 197 F HA 0.062 4.589 4.527 -0.001 0.000 0.300 197 F C -0.107 175.434 175.800 -0.431 0.000 1.160 197 F CA -0.358 57.185 58.000 -0.762 0.000 1.401 197 F CB -0.709 37.878 39.000 -0.688 0.000 1.037 197 F HN -0.048 nan 8.300 nan 0.000 0.522 198 Y N 1.972 122.149 120.300 -0.204 0.000 2.436 198 Y HA 0.291 4.841 4.550 -0.001 0.000 0.336 198 Y C 0.304 176.038 175.900 -0.276 0.000 1.049 198 Y CA -1.083 56.908 58.100 -0.182 0.000 1.294 198 Y CB 0.139 38.502 38.460 -0.161 0.000 1.179 198 Y HN 0.006 nan 8.280 nan 0.000 0.520 199 I N 7.672 127.882 120.570 -0.600 0.000 2.278 199 I HA 0.007 4.177 4.170 -0.001 0.000 0.296 199 I C 1.192 176.745 176.117 -0.941 0.000 1.121 199 I CA 0.013 60.873 61.300 -0.734 0.000 1.267 199 I CB 0.359 38.112 38.000 -0.411 0.000 1.447 199 I HN 0.742 nan 8.210 nan 0.000 0.509 200 T N 3.568 117.583 114.554 -0.898 0.000 2.684 200 T HA -0.226 4.123 4.350 -0.001 0.000 0.267 200 T C 1.943 176.530 174.700 -0.189 0.000 1.036 200 T CA 1.936 63.808 62.100 -0.379 0.000 1.148 200 T CB -0.362 68.510 68.868 0.008 0.000 0.863 200 T HN 0.681 nan 8.240 nan 0.000 0.436 201 H N 0.718 119.770 119.070 -0.030 0.000 2.521 201 H HA 0.119 4.674 4.556 -0.001 0.000 0.286 201 H C 1.699 177.009 175.328 -0.029 0.000 1.034 201 H CA 0.688 56.748 56.048 0.020 0.000 1.278 201 H CB -0.144 29.670 29.762 0.087 0.000 1.386 201 H HN 0.184 nan 8.280 nan 0.000 0.567 202 R N 1.004 121.204 120.500 -0.499 0.000 2.312 202 R HA 0.085 4.424 4.340 -0.001 0.000 0.205 202 R C 0.469 176.612 176.300 -0.263 0.000 0.904 202 R CA -0.048 55.856 56.100 -0.327 0.000 1.052 202 R CB 0.203 30.279 30.300 -0.372 0.000 1.014 202 R HN 0.340 nan 8.270 nan 0.000 0.503 203 K N 1.465 121.641 120.400 -0.373 0.000 3.071 203 K HA -0.233 4.086 4.320 -0.001 0.000 0.265 203 K C -0.422 176.036 176.600 -0.237 0.000 1.060 203 K CA 1.334 57.462 56.287 -0.264 0.000 0.767 203 K CB -1.426 31.070 32.500 -0.006 0.000 1.241 203 K HN 0.605 nan 8.250 nan 0.000 0.486 204 E N -1.586 118.307 120.200 -0.512 0.000 2.401 204 E HA 0.356 4.706 4.350 -0.001 0.000 0.280 204 E C -0.441 176.000 176.600 -0.265 0.000 1.039 204 E CA -0.927 55.350 56.400 -0.205 0.000 0.814 204 E CB 1.176 30.818 29.700 -0.098 0.000 1.275 204 E HN 0.096 nan 8.360 nan 0.000 0.448 205 T N -1.314 113.220 114.554 -0.033 0.000 2.816 205 T HA 0.265 4.614 4.350 -0.001 0.000 0.282 205 T C 1.170 175.806 174.700 -0.107 0.000 0.993 205 T CA -0.192 61.882 62.100 -0.043 0.000 0.994 205 T CB 1.352 70.257 68.868 0.062 0.000 1.025 205 T HN 0.764 nan 8.240 nan 0.000 0.529 206 R N 0.336 120.735 120.500 -0.168 0.000 2.093 206 R HA 0.288 4.627 4.340 -0.001 0.000 0.224 206 R C 1.106 177.334 176.300 -0.120 0.000 1.101 206 R CA 0.658 56.658 56.100 -0.166 0.000 0.979 206 R CB -0.524 29.616 30.300 -0.266 0.000 0.877 206 R HN 0.704 nan 8.270 nan 0.000 0.441 207 G N 1.203 109.926 108.800 -0.128 0.000 3.214 207 G HA2 0.373 4.332 3.960 -0.001 0.000 0.188 207 G HA3 0.373 4.332 3.960 -0.001 0.000 0.188 207 G C 0.138 175.022 174.900 -0.026 0.000 1.126 207 G CA -0.288 44.753 45.100 -0.098 0.000 0.796 207 G HN 0.236 nan 8.290 nan 0.000 0.631 208 I N -1.763 118.778 120.570 -0.049 0.000 3.936 208 I HA 0.580 4.749 4.170 -0.001 0.000 0.330 208 I C 0.907 177.093 176.117 0.115 0.000 1.509 208 I CA 0.275 61.610 61.300 0.059 0.000 1.126 208 I CB 0.090 38.050 38.000 -0.067 0.000 1.115 208 I HN 1.134 nan 8.210 nan 0.000 0.424 209 G N 1.435 110.254 108.800 0.033 0.000 2.525 209 G HA2 0.138 4.097 3.960 -0.001 0.000 0.248 209 G HA3 0.138 4.097 3.960 -0.001 0.000 0.248 209 G C 0.176 175.071 174.900 -0.009 0.000 1.238 209 G CA -0.000 45.170 45.100 0.117 0.000 0.926 209 G HN 1.374 nan 8.290 nan 0.000 0.574 210 G N -1.344 107.484 108.800 0.047 0.000 2.374 210 G HA2 0.548 4.508 3.960 -0.001 0.000 0.067 210 G HA3 0.548 4.508 3.960 -0.001 0.000 0.067 210 G C -0.394 174.566 174.900 0.098 0.000 1.023 210 G CA 0.449 45.445 45.100 -0.173 0.000 1.131 210 G HN 2.376 nan 8.290 nan 0.000 0.436 211 I N -2.483 118.166 120.570 0.132 0.000 2.689 211 I HA 0.928 5.097 4.170 -0.001 0.000 0.299 211 I C -1.337 174.924 176.117 0.239 0.000 1.059 211 I CA -1.293 60.163 61.300 0.260 0.000 1.055 211 I CB 2.455 40.680 38.000 0.375 0.000 1.243 211 I HN 0.610 nan 8.210 nan 0.000 0.425 212 F N 6.177 126.124 119.950 -0.006 0.000 2.588 212 F HA 0.762 5.288 4.527 -0.001 0.000 0.314 212 F C -1.773 173.590 175.800 -0.727 0.000 1.134 212 F CA -0.683 57.078 58.000 -0.399 0.000 0.961 212 F CB 1.953 40.701 39.000 -0.420 0.000 1.239 212 F HN 0.616 nan 8.300 nan 0.000 0.448 213 F N 2.738 121.750 119.950 -1.564 0.000 2.645 213 F HA 0.811 5.337 4.527 -0.001 0.000 0.310 213 F C -1.913 172.992 175.800 -1.491 0.000 1.102 213 F CA -0.761 56.202 58.000 -1.729 0.000 0.952 213 F CB 1.735 39.646 39.000 -1.815 0.000 1.326 213 F HN 0.387 nan 8.300 nan 0.000 0.456 214 D N 0.273 120.134 120.400 -0.898 0.000 2.583 214 D HA 0.267 4.906 4.640 -0.001 0.000 0.248 214 D C -0.914 175.463 176.300 0.127 0.000 1.209 214 D CA 0.052 53.822 54.000 -0.383 0.000 0.848 214 D CB 2.204 42.726 40.800 -0.464 0.000 1.431 214 D HN 0.809 nan 8.370 nan 0.000 0.436 215 D N 0.221 120.643 120.400 0.038 0.000 2.837 215 D HA -0.291 4.349 4.640 -0.001 0.000 0.230 215 D C -1.204 175.285 176.300 0.316 0.000 1.152 215 D CA 0.673 54.653 54.000 -0.034 0.000 0.736 215 D CB -1.619 39.067 40.800 -0.191 0.000 1.084 215 D HN 0.275 nan 8.370 nan 0.000 0.429 216 Y N 1.194 121.751 120.300 0.428 0.000 2.452 216 Y HA 0.391 4.941 4.550 -0.001 0.000 0.348 216 Y C 0.343 176.531 175.900 0.481 0.000 0.985 216 Y CA -0.147 58.219 58.100 0.444 0.000 1.214 216 Y CB 0.648 39.391 38.460 0.472 0.000 1.136 216 Y HN 0.097 nan 8.280 nan 0.000 0.523 217 D N 1.730 121.988 120.400 -0.236 0.000 2.785 217 D HA 0.038 4.678 4.640 -0.001 0.000 0.324 217 D C 0.000 176.113 176.300 -0.313 0.000 1.523 217 D CA -0.093 53.710 54.000 -0.328 0.000 0.789 217 D CB -0.484 39.960 40.800 -0.594 0.000 1.171 217 D HN 0.650 nan 8.370 nan 0.000 0.447 218 E N 0.335 120.211 120.200 -0.540 0.000 2.465 218 E HA 0.227 4.576 4.350 -0.001 0.000 0.191 218 E C 0.208 176.769 176.600 -0.064 0.000 1.053 218 E CA 0.190 56.416 56.400 -0.291 0.000 0.869 218 E CB 0.629 30.139 29.700 -0.316 0.000 0.977 218 E HN 0.201 nan 8.360 nan 0.000 0.483 219 R N -0.047 120.484 120.500 0.052 0.000 2.766 219 R HA 0.123 4.462 4.340 -0.001 0.000 0.270 219 R C -1.114 175.351 176.300 0.276 0.000 1.035 219 R CA -0.884 55.308 56.100 0.153 0.000 0.911 219 R CB 0.921 31.318 30.300 0.161 0.000 1.243 219 R HN -0.041 nan 8.270 nan 0.000 0.460 220 D N 2.440 122.960 120.400 0.199 0.000 2.531 220 D HA -0.015 4.625 4.640 -0.001 0.000 0.239 220 D C -1.409 174.965 176.300 0.122 0.000 1.144 220 D CA -0.931 53.167 54.000 0.163 0.000 0.869 220 D CB 1.117 41.969 40.800 0.087 0.000 1.160 220 D HN 0.137 nan 8.370 nan 0.000 0.484 221 P HA -0.167 nan 4.420 nan 0.000 0.221 221 P C 1.121 178.384 177.300 -0.062 0.000 1.145 221 P CA 1.006 64.055 63.100 -0.086 0.000 0.795 221 P CB 0.354 31.696 31.700 -0.596 0.000 0.775 222 Q N 0.685 120.444 119.800 -0.067 0.000 2.123 222 Q HA -0.138 4.201 4.340 -0.001 0.000 0.199 222 Q C 2.058 178.028 176.000 -0.050 0.000 0.966 222 Q CA 1.592 57.357 55.803 -0.063 0.000 0.845 222 Q CB -0.584 28.124 28.738 -0.050 0.000 0.907 222 Q HN 0.285 nan 8.270 nan 0.000 0.439 223 E N -0.431 119.761 120.200 -0.014 0.000 2.107 223 E HA -0.106 4.243 4.350 -0.001 0.000 0.191 223 E C 1.871 178.421 176.600 -0.085 0.000 0.982 223 E CA 1.102 57.506 56.400 0.007 0.000 0.809 223 E CB -0.059 29.682 29.700 0.069 0.000 0.756 223 E HN 0.419 nan 8.360 nan 0.000 0.459 224 I N 0.962 121.465 120.570 -0.112 0.000 2.315 224 I HA -0.260 3.909 4.170 -0.001 0.000 0.248 224 I C 2.317 178.126 176.117 -0.513 0.000 1.117 224 I CA 0.818 61.951 61.300 -0.280 0.000 1.404 224 I CB -0.196 37.652 38.000 -0.253 0.000 1.071 224 I HN 0.125 nan 8.210 nan 0.000 0.419 225 L N 0.720 121.689 121.223 -0.424 0.000 2.043 225 L HA -0.265 4.074 4.340 -0.001 0.000 0.212 225 L C 2.635 179.393 176.870 -0.188 0.000 1.075 225 L CA 1.485 56.164 54.840 -0.268 0.000 0.752 225 L CB -0.427 41.567 42.059 -0.108 0.000 0.891 225 L HN 0.192 nan 8.230 nan 0.000 0.432 226 K N 0.021 120.326 120.400 -0.157 0.000 2.155 226 K HA -0.165 4.154 4.320 -0.001 0.000 0.203 226 K C 2.045 178.499 176.600 -0.244 0.000 1.052 226 K CA 1.344 57.579 56.287 -0.087 0.000 0.948 226 K CB -0.196 32.337 32.500 0.055 0.000 0.728 226 K HN 0.125 nan 8.250 nan 0.000 0.448 227 M N -0.219 119.026 119.600 -0.592 0.000 2.080 227 M HA -0.183 4.296 4.480 -0.001 0.000 0.260 227 M C 1.657 177.732 176.300 -0.376 0.000 1.068 227 M CA 1.682 56.479 55.300 -0.838 0.000 1.109 227 M CB -0.060 32.136 32.600 -0.673 0.000 1.342 227 M HN 0.032 nan 8.290 nan 0.000 0.405 228 V N 0.590 120.320 119.914 -0.306 0.000 2.287 228 V HA -0.318 3.801 4.120 -0.001 0.000 0.248 228 V C 2.215 178.182 176.094 -0.212 0.000 1.053 228 V CA 2.428 64.553 62.300 -0.292 0.000 1.027 228 V CB -0.977 30.773 31.823 -0.120 0.000 0.646 228 V HN 0.598 nan 8.190 nan 0.000 0.447 229 E N -0.086 120.082 120.200 -0.053 0.000 2.058 229 E HA -0.275 4.074 4.350 -0.001 0.000 0.194 229 E C 1.885 178.498 176.600 0.023 0.000 0.997 229 E CA 1.658 58.081 56.400 0.038 0.000 0.801 229 E CB -0.092 29.606 29.700 -0.002 0.000 0.746 229 E HN 0.607 nan 8.360 nan 0.000 0.450 230 D N -0.098 120.300 120.400 -0.002 0.000 2.144 230 D HA -0.126 4.513 4.640 -0.001 0.000 0.200 230 D C 2.017 178.298 176.300 -0.032 0.000 0.978 230 D CA 0.771 54.787 54.000 0.027 0.000 0.833 230 D CB -0.423 40.464 40.800 0.146 0.000 0.961 230 D HN 0.287 nan 8.370 nan 0.000 0.470 231 C N 0.125 119.360 119.300 -0.109 0.000 2.462 231 C HA -0.096 4.364 4.460 -0.001 0.000 0.278 231 C C 2.562 177.460 174.990 -0.152 0.000 1.253 231 C CA 0.003 58.939 59.018 -0.137 0.000 1.713 231 C CB -1.332 26.290 27.740 -0.197 0.000 2.049 231 C HN 0.273 nan 8.230 nan 0.000 0.477 232 F N 1.338 121.069 119.950 -0.365 0.000 2.085 232 F HA -0.256 4.270 4.527 -0.001 0.000 0.299 232 F C 2.151 177.937 175.800 -0.022 0.000 1.096 232 F CA 1.953 59.859 58.000 -0.158 0.000 1.227 232 F CB -0.289 38.598 39.000 -0.187 0.000 0.983 232 F HN 0.289 nan 8.300 nan 0.000 0.482 233 D N -0.285 120.198 120.400 0.137 0.000 2.371 233 D HA -0.041 4.598 4.640 -0.001 0.000 0.221 233 D C 1.938 178.229 176.300 -0.016 0.000 0.986 233 D CA 0.874 54.913 54.000 0.065 0.000 0.899 233 D CB -0.240 40.575 40.800 0.025 0.000 0.902 233 D HN 0.280 nan 8.370 nan 0.000 0.530 234 A N -0.450 122.292 122.820 -0.130 0.000 2.167 234 A HA -0.029 4.291 4.320 -0.001 0.000 0.214 234 A C 1.731 179.141 177.584 -0.290 0.000 1.151 234 A CA 0.153 51.971 52.037 -0.366 0.000 0.735 234 A CB -0.436 18.035 19.000 -0.882 0.000 0.802 234 A HN 0.208 nan 8.150 nan 0.000 0.467 235 F N -0.239 119.626 119.950 -0.141 0.000 2.104 235 F HA 0.047 4.573 4.527 -0.001 0.000 0.288 235 F C 1.718 177.591 175.800 0.121 0.000 1.107 235 F CA 1.093 59.112 58.000 0.032 0.000 1.208 235 F CB -0.265 38.818 39.000 0.139 0.000 1.033 235 F HN 0.133 nan 8.300 nan 0.000 0.478 236 L N 1.197 122.460 121.223 0.067 0.000 2.046 236 L HA -0.080 4.259 4.340 -0.001 0.000 0.208 236 L C -0.664 176.174 176.870 -0.054 0.000 1.077 236 L CA 2.045 56.880 54.840 -0.007 0.000 0.747 236 L CB -2.305 39.831 42.059 0.128 0.000 0.896 236 L HN 0.075 nan 8.230 nan 0.000 0.432 237 P HA -0.103 nan 4.420 nan 0.000 0.220 237 P C 1.739 179.014 177.300 -0.041 0.000 1.148 237 P CA 1.658 64.737 63.100 -0.035 0.000 0.803 237 P CB -0.040 31.637 31.700 -0.038 0.000 0.782 238 S N -2.017 113.642 115.700 -0.067 0.000 2.341 238 S HA -0.126 4.344 4.470 -0.001 0.000 0.216 238 S C 2.104 176.738 174.600 0.058 0.000 1.034 238 S CA 0.437 58.645 58.200 0.012 0.000 0.964 238 S CB -1.729 61.482 63.200 0.017 0.000 0.882 238 S HN 0.008 nan 8.310 nan 0.000 0.469 239 Y N 2.497 122.677 120.300 -0.201 0.000 2.242 239 Y HA 0.181 4.731 4.550 -0.001 0.000 0.291 239 Y C 2.053 177.903 175.900 -0.084 0.000 1.137 239 Y CA 0.873 58.856 58.100 -0.195 0.000 1.181 239 Y CB -0.404 37.662 38.460 -0.656 0.000 0.989 239 Y HN 0.182 nan 8.280 nan 0.000 0.527 240 L N -1.285 119.875 121.223 -0.105 0.000 2.056 240 L HA -0.213 4.126 4.340 -0.001 0.000 0.207 240 L C 2.236 179.051 176.870 -0.091 0.000 1.078 240 L CA 1.751 56.548 54.840 -0.072 0.000 0.749 240 L CB -0.999 41.070 42.059 0.017 0.000 0.901 240 L HN 0.170 nan 8.230 nan 0.000 0.433 241 T N 0.450 114.967 114.554 -0.062 0.000 2.674 241 T HA -0.174 4.175 4.350 -0.001 0.000 0.265 241 T C 1.935 176.594 174.700 -0.067 0.000 1.039 241 T CA 1.418 63.491 62.100 -0.045 0.000 1.150 241 T CB -0.248 68.611 68.868 -0.015 0.000 0.864 241 T HN 0.154 nan 8.240 nan 0.000 0.427 242 I N 0.824 121.350 120.570 -0.074 0.000 2.118 242 I HA -0.196 3.973 4.170 -0.001 0.000 0.241 242 I C 2.502 178.522 176.117 -0.162 0.000 1.070 242 I CA 1.195 62.444 61.300 -0.086 0.000 1.327 242 I CB -0.504 37.474 38.000 -0.037 0.000 1.034 242 I HN 0.086 nan 8.210 nan 0.000 0.405 243 V N 0.540 120.283 119.914 -0.286 0.000 2.427 243 V HA -0.262 3.857 4.120 -0.001 0.000 0.248 243 V C 2.387 178.382 176.094 -0.166 0.000 1.051 243 V CA 1.685 63.825 62.300 -0.267 0.000 1.048 243 V CB -0.702 30.904 31.823 -0.360 0.000 0.666 243 V HN 0.373 nan 8.190 nan 0.000 0.456 244 K N 0.555 120.878 120.400 -0.129 0.000 2.103 244 K HA -0.185 4.134 4.320 -0.001 0.000 0.207 244 K C 2.033 178.581 176.600 -0.087 0.000 1.048 244 K CA 1.649 57.882 56.287 -0.089 0.000 0.930 244 K CB -0.213 32.252 32.500 -0.059 0.000 0.716 244 K HN 0.552 nan 8.250 nan 0.000 0.444 245 R N -0.111 120.332 120.500 -0.096 0.000 2.356 245 R HA 0.136 4.475 4.340 -0.001 0.000 0.234 245 R C 0.994 177.207 176.300 -0.144 0.000 0.929 245 R CA 0.203 56.240 56.100 -0.106 0.000 1.084 245 R CB 0.394 30.636 30.300 -0.096 0.000 1.105 245 R HN -0.042 nan 8.270 nan 0.000 0.515 246 R N 1.034 121.457 120.500 -0.127 0.000 2.470 246 R HA 0.062 4.401 4.340 -0.001 0.000 0.210 246 R C 1.693 177.964 176.300 -0.049 0.000 0.873 246 R CA 0.817 56.851 56.100 -0.109 0.000 1.015 246 R CB -0.070 30.189 30.300 -0.068 0.000 1.348 246 R HN 0.331 nan 8.270 nan 0.000 0.650 247 K N 0.696 121.052 120.400 -0.073 0.000 2.211 247 K HA -0.041 4.279 4.320 -0.001 0.000 0.203 247 K C 0.186 176.780 176.600 -0.011 0.000 1.050 247 K CA 1.553 57.800 56.287 -0.066 0.000 0.945 247 K CB 0.128 32.545 32.500 -0.139 0.000 0.732 247 K HN -0.089 nan 8.250 nan 0.000 0.451 248 D N 0.618 121.007 120.400 -0.019 0.000 2.395 248 D HA 0.136 4.776 4.640 -0.001 0.000 0.213 248 D C 0.162 176.465 176.300 0.005 0.000 1.110 248 D CA 0.025 54.026 54.000 0.001 0.000 0.835 248 D CB 0.211 40.997 40.800 -0.024 0.000 0.965 248 D HN 0.241 nan 8.370 nan 0.000 0.505 249 M N 1.943 121.539 119.600 -0.005 0.000 2.248 249 M HA 0.103 4.582 4.480 -0.001 0.000 0.345 249 M C -2.155 174.189 176.300 0.073 0.000 1.243 249 M CA -1.017 54.254 55.300 -0.050 0.000 1.090 249 M CB 0.149 32.622 32.600 -0.212 0.000 1.683 249 M HN -0.316 nan 8.290 nan 0.000 0.450 250 P HA 0.037 nan 4.420 nan 0.000 0.266 250 P C -1.675 175.743 177.300 0.195 0.000 1.195 250 P CA 0.336 63.455 63.100 0.032 0.000 0.768 250 P CB 0.127 31.808 31.700 -0.032 0.000 0.838 251 Y N -1.486 118.861 120.300 0.079 0.000 2.571 251 Y HA 0.716 5.266 4.550 -0.001 0.000 0.341 251 Y C -0.261 175.674 175.900 0.058 0.000 1.076 251 Y CA -1.172 57.002 58.100 0.125 0.000 1.029 251 Y CB 0.733 39.286 38.460 0.154 0.000 1.308 251 Y HN 0.432 nan 8.280 nan 0.000 0.461 252 T N -1.620 113.056 114.554 0.203 0.000 2.923 252 T HA 0.291 4.641 4.350 -0.001 0.000 0.281 252 T C 0.789 175.595 174.700 0.177 0.000 0.995 252 T CA -0.593 61.570 62.100 0.104 0.000 0.985 252 T CB 1.887 70.802 68.868 0.079 0.000 1.114 252 T HN 0.957 nan 8.240 nan 0.000 0.548 253 K N 0.132 120.594 120.400 0.102 0.000 2.103 253 K HA -0.177 4.143 4.320 -0.001 0.000 0.207 253 K C 1.851 178.524 176.600 0.123 0.000 1.048 253 K CA 1.781 58.130 56.287 0.103 0.000 0.930 253 K CB -0.142 32.393 32.500 0.059 0.000 0.716 253 K HN 0.694 nan 8.250 nan 0.000 0.444 254 E N 0.396 120.670 120.200 0.122 0.000 2.112 254 E HA -0.111 4.239 4.350 -0.001 0.000 0.190 254 E C 1.698 178.426 176.600 0.213 0.000 0.979 254 E CA 1.101 57.585 56.400 0.141 0.000 0.814 254 E CB 0.117 29.884 29.700 0.111 0.000 0.762 254 E HN 0.360 nan 8.360 nan 0.000 0.460 255 E N 0.544 120.878 120.200 0.223 0.000 2.153 255 E HA -0.232 4.118 4.350 -0.001 0.000 0.194 255 E C 2.043 178.822 176.600 0.298 0.000 0.988 255 E CA 0.905 57.495 56.400 0.318 0.000 0.811 255 E CB -0.000 29.756 29.700 0.093 0.000 0.746 255 E HN 0.245 nan 8.360 nan 0.000 0.466 256 Q N 0.658 120.578 119.800 0.200 0.000 2.172 256 Q HA -0.196 4.144 4.340 -0.001 0.000 0.200 256 Q C 2.196 178.232 176.000 0.060 0.000 0.964 256 Q CA 1.041 56.905 55.803 0.101 0.000 0.855 256 Q CB 0.129 28.945 28.738 0.130 0.000 0.918 256 Q HN 0.234 nan 8.270 nan 0.000 0.444 257 Q N -0.368 119.492 119.800 0.098 0.000 2.079 257 Q HA -0.197 4.143 4.340 -0.001 0.000 0.200 257 Q C 1.752 177.784 176.000 0.053 0.000 0.974 257 Q CA 1.405 57.240 55.803 0.052 0.000 0.840 257 Q CB -0.349 28.436 28.738 0.079 0.000 0.898 257 Q HN 0.636 nan 8.270 nan 0.000 0.430 258 W N 1.262 122.519 121.300 -0.071 0.000 2.379 258 W HA -0.219 4.441 4.660 -0.001 0.000 0.307 258 W C 1.994 178.391 176.519 -0.202 0.000 1.200 258 W CA 1.582 58.837 57.345 -0.150 0.000 1.297 258 W CB -0.153 29.245 29.460 -0.104 0.000 1.140 258 W HN 0.363 nan 8.180 nan 0.000 0.507 259 Q N 0.759 120.487 119.800 -0.121 0.000 2.062 259 Q HA -0.269 4.071 4.340 -0.001 0.000 0.209 259 Q C 2.354 178.157 176.000 -0.329 0.000 0.996 259 Q CA 2.747 58.394 55.803 -0.259 0.000 0.859 259 Q CB -0.612 28.049 28.738 -0.128 0.000 0.920 259 Q HN 0.241 nan 8.270 nan 0.000 0.415 260 A N 0.458 123.129 122.820 -0.249 0.000 1.940 260 A HA -0.182 4.138 4.320 -0.001 0.000 0.219 260 A C 1.987 179.310 177.584 -0.436 0.000 1.176 260 A CA 1.484 53.349 52.037 -0.286 0.000 0.631 260 A CB -0.653 18.229 19.000 -0.197 0.000 0.814 260 A HN 0.511 nan 8.150 nan 0.000 0.446 261 I N -1.039 119.244 120.570 -0.479 0.000 2.252 261 I HA -0.222 3.948 4.170 -0.001 0.000 0.245 261 I C 2.620 178.334 176.117 -0.671 0.000 1.102 261 I CA 0.928 61.871 61.300 -0.595 0.000 1.385 261 I CB -0.218 37.433 38.000 -0.582 0.000 1.064 261 I HN 0.171 nan 8.210 nan 0.000 0.414 262 R N 0.807 120.847 120.500 -0.768 0.000 2.092 262 R HA -0.072 4.268 4.340 -0.001 0.000 0.231 262 R C 2.276 178.341 176.300 -0.392 0.000 1.119 262 R CA 1.130 56.842 56.100 -0.648 0.000 0.970 262 R CB -0.710 29.135 30.300 -0.757 0.000 0.864 262 R HN 0.388 nan 8.270 nan 0.000 0.440 263 R N -0.458 119.806 120.500 -0.393 0.000 2.120 263 R HA -0.044 4.295 4.340 -0.001 0.000 0.234 263 R C 2.322 178.430 176.300 -0.320 0.000 1.123 263 R CA 1.271 57.187 56.100 -0.306 0.000 0.975 263 R CB -0.578 29.521 30.300 -0.336 0.000 0.866 263 R HN 0.319 nan 8.270 nan 0.000 0.446 264 G N 1.007 109.430 108.800 -0.629 0.000 2.440 264 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.218 264 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.218 264 G C 1.423 176.170 174.900 -0.256 0.000 1.154 264 G CA 0.381 44.878 45.100 -1.005 0.000 0.767 264 G HN 0.121 nan 8.290 nan 0.000 0.552 265 R N -0.690 119.679 120.500 -0.218 0.000 2.092 265 R HA -0.029 4.310 4.340 -0.001 0.000 0.231 265 R C 2.163 178.506 176.300 0.071 0.000 1.119 265 R CA 0.877 56.950 56.100 -0.046 0.000 0.970 265 R CB -1.045 29.167 30.300 -0.146 0.000 0.864 265 R HN 0.532 nan 8.270 nan 0.000 0.440 266 Y N 1.236 121.497 120.300 -0.064 0.000 2.128 266 Y HA -0.245 4.304 4.550 -0.001 0.000 0.284 266 Y C 2.359 178.344 175.900 0.141 0.000 1.154 266 Y CA 1.495 59.611 58.100 0.026 0.000 1.149 266 Y CB -0.167 38.279 38.460 -0.023 0.000 0.976 266 Y HN -0.246 nan 8.280 nan 0.000 0.505 267 V N 0.286 120.366 119.914 0.277 0.000 2.295 267 V HA -0.314 3.806 4.120 -0.001 0.000 0.246 267 V C 2.084 178.330 176.094 0.253 0.000 1.049 267 V CA 2.297 64.768 62.300 0.285 0.000 1.024 267 V CB -0.640 31.426 31.823 0.405 0.000 0.648 267 V HN 0.425 nan 8.190 nan 0.000 0.447 268 E N -0.563 119.824 120.200 0.312 0.000 2.058 268 E HA -0.264 4.086 4.350 -0.001 0.000 0.194 268 E C 2.054 178.804 176.600 0.251 0.000 0.997 268 E CA 1.742 58.322 56.400 0.300 0.000 0.801 268 E CB -0.288 29.652 29.700 0.399 0.000 0.746 268 E HN 0.603 nan 8.360 nan 0.000 0.450 269 F N 2.309 122.332 119.950 0.122 0.000 2.069 269 F HA -0.218 4.308 4.527 -0.001 0.000 0.298 269 F C 1.889 177.725 175.800 0.061 0.000 1.113 269 F CA 1.614 59.678 58.000 0.107 0.000 1.214 269 F CB -0.128 38.823 39.000 -0.083 0.000 0.978 269 F HN -0.080 nan 8.300 nan 0.000 0.474 270 N N 0.245 118.984 118.700 0.065 0.000 2.244 270 N HA -0.076 4.663 4.740 -0.001 0.000 0.183 270 N C 1.789 177.260 175.510 -0.066 0.000 1.016 270 N CA 1.314 54.375 53.050 0.018 0.000 0.866 270 N CB -0.320 38.218 38.487 0.085 0.000 0.980 270 N HN 0.352 nan 8.380 nan 0.000 0.430 271 L N -0.640 120.551 121.223 -0.054 0.000 2.477 271 L HA 0.219 4.558 4.340 -0.001 0.000 0.220 271 L C 1.420 178.179 176.870 -0.184 0.000 1.106 271 L CA 0.392 55.183 54.840 -0.081 0.000 0.851 271 L CB 0.136 42.174 42.059 -0.034 0.000 0.994 271 L HN 0.079 nan 8.230 nan 0.000 0.462 272 I N -2.335 118.062 120.570 -0.288 0.000 3.194 272 I HA -0.089 4.080 4.170 -0.001 0.000 0.271 272 I C 1.634 177.284 176.117 -0.778 0.000 1.150 272 I CA 0.667 61.645 61.300 -0.537 0.000 1.440 272 I CB 0.225 37.836 38.000 -0.649 0.000 1.276 272 I HN 0.035 nan 8.210 nan 0.000 0.457 273 Y N -0.013 119.968 120.300 -0.531 0.000 2.535 273 Y HA 0.170 4.719 4.550 -0.001 0.000 0.266 273 Y C 0.674 176.130 175.900 -0.739 0.000 1.088 273 Y CA -0.725 56.952 58.100 -0.706 0.000 1.285 273 Y CB -0.048 37.820 38.460 -0.987 0.000 1.166 273 Y HN -0.025 nan 8.280 nan 0.000 0.525 274 D N 0.802 120.830 120.400 -0.621 0.000 2.371 274 D HA 0.073 4.712 4.640 -0.001 0.000 0.256 274 D C 1.028 177.328 176.300 0.001 0.000 1.193 274 D CA 0.155 54.038 54.000 -0.194 0.000 0.881 274 D CB 0.765 41.573 40.800 0.013 0.000 1.143 274 D HN 0.114 nan 8.370 nan 0.000 0.473 275 R N 2.668 123.259 120.500 0.152 0.000 2.062 275 R HA -0.007 4.333 4.340 -0.001 0.000 0.229 275 R C 2.189 178.577 176.300 0.147 0.000 1.128 275 R CA 1.032 57.212 56.100 0.134 0.000 0.960 275 R CB -0.257 30.143 30.300 0.168 0.000 0.855 275 R HN 0.552 nan 8.270 nan 0.000 0.432 276 G N 0.364 109.257 108.800 0.155 0.000 2.432 276 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.219 276 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.219 276 G C 1.319 176.318 174.900 0.167 0.000 1.135 276 G CA 1.156 46.347 45.100 0.152 0.000 0.767 276 G HN 0.235 nan 8.290 nan 0.000 0.550 277 T N 0.883 115.513 114.554 0.128 0.000 2.737 277 T HA -0.119 4.231 4.350 -0.001 0.000 0.265 277 T C 2.461 177.201 174.700 0.067 0.000 1.038 277 T CA 1.546 63.699 62.100 0.088 0.000 1.144 277 T CB -0.231 68.670 68.868 0.055 0.000 0.866 277 T HN 0.382 nan 8.240 nan 0.000 0.434 278 Q N -0.122 119.712 119.800 0.056 0.000 2.061 278 Q HA -0.111 4.228 4.340 -0.001 0.000 0.204 278 Q C 2.055 178.098 176.000 0.072 0.000 0.984 278 Q CA 1.525 57.348 55.803 0.033 0.000 0.846 278 Q CB -0.386 28.367 28.738 0.024 0.000 0.902 278 Q HN 0.412 nan 8.270 nan 0.000 0.421 279 F N 0.809 120.755 119.950 -0.007 0.000 2.046 279 F HA -0.179 4.348 4.527 -0.001 0.000 0.297 279 F C 2.248 178.050 175.800 0.003 0.000 1.123 279 F CA 1.904 59.903 58.000 -0.002 0.000 1.199 279 F CB -0.877 38.129 39.000 0.009 0.000 0.972 279 F HN 0.092 nan 8.300 nan 0.000 0.474 280 G N 0.105 108.987 108.800 0.137 0.000 2.469 280 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.220 280 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.220 280 G C 1.739 176.621 174.900 -0.031 0.000 1.136 280 G CA 1.147 46.279 45.100 0.053 0.000 0.759 280 G HN 0.426 nan 8.290 nan 0.000 0.562 281 L N -0.483 120.719 121.223 -0.034 0.000 2.291 281 L HA 0.093 4.432 4.340 -0.001 0.000 0.214 281 L C 2.857 179.672 176.870 -0.092 0.000 1.120 281 L CA 0.500 55.307 54.840 -0.054 0.000 0.799 281 L CB -0.112 41.921 42.059 -0.044 0.000 0.925 281 L HN 0.167 nan 8.230 nan 0.000 0.446 282 R N -0.592 119.822 120.500 -0.143 0.000 2.290 282 R HA 0.070 4.410 4.340 -0.001 0.000 0.197 282 R C 0.548 176.697 176.300 -0.251 0.000 0.913 282 R CA 0.243 56.229 56.100 -0.190 0.000 1.040 282 R CB 0.136 30.307 30.300 -0.216 0.000 0.992 282 R HN 0.296 nan 8.270 nan 0.000 0.500 283 T N 0.687 115.074 114.554 -0.279 0.000 2.806 283 T HA 0.358 4.707 4.350 -0.001 0.000 0.290 283 T C -2.549 172.079 174.700 -0.120 0.000 0.966 283 T CA -2.218 59.728 62.100 -0.257 0.000 1.060 283 T CB 1.682 70.388 68.868 -0.270 0.000 0.927 283 T HN -0.188 nan 8.240 nan 0.000 0.485 284 P HA 0.282 nan 4.420 nan 0.000 0.266 284 P C 1.147 178.437 177.300 -0.018 0.000 1.195 284 P CA 0.757 63.831 63.100 -0.045 0.000 0.768 284 P CB 0.136 31.818 31.700 -0.029 0.000 0.838 285 G N 1.791 110.579 108.800 -0.019 0.000 2.179 285 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.257 285 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.257 285 G C 0.264 175.160 174.900 -0.006 0.000 1.010 285 G CA 0.310 45.406 45.100 -0.007 0.000 0.736 285 G HN 0.802 nan 8.290 nan 0.000 0.513 286 S N -0.595 115.091 115.700 -0.023 0.000 2.548 286 S HA 0.561 5.030 4.470 -0.001 0.000 0.277 286 S C 0.540 175.094 174.600 -0.077 0.000 1.315 286 S CA -0.619 57.569 58.200 -0.021 0.000 1.050 286 S CB 1.532 64.718 63.200 -0.023 0.000 0.918 286 S HN 0.375 nan 8.310 nan 0.000 0.497 287 R N 2.910 123.338 120.500 -0.119 0.000 2.612 287 R HA 0.170 4.510 4.340 -0.001 0.000 0.273 287 R C 0.937 177.144 176.300 -0.155 0.000 1.376 287 R CA -0.170 55.781 56.100 -0.248 0.000 1.171 287 R CB -0.102 29.877 30.300 -0.536 0.000 1.151 287 R HN 0.681 nan 8.270 nan 0.000 0.560 288 V N 1.806 121.653 119.914 -0.113 0.000 2.313 288 V HA -0.316 3.803 4.120 -0.001 0.000 0.253 288 V C 2.122 178.179 176.094 -0.061 0.000 1.070 288 V CA 1.799 64.058 62.300 -0.069 0.000 1.057 288 V CB -0.210 31.577 31.823 -0.061 0.000 0.653 288 V HN 0.610 nan 8.190 nan 0.000 0.450 289 E N -0.186 119.958 120.200 -0.093 0.000 2.150 289 E HA -0.122 4.227 4.350 -0.001 0.000 0.193 289 E C 2.483 179.058 176.600 -0.041 0.000 0.985 289 E CA 1.354 57.715 56.400 -0.066 0.000 0.814 289 E CB -0.269 29.381 29.700 -0.083 0.000 0.752 289 E HN 0.605 nan 8.360 nan 0.000 0.466 290 S N 0.837 116.490 115.700 -0.079 0.000 2.355 290 S HA -0.058 4.412 4.470 -0.001 0.000 0.222 290 S C 2.132 176.765 174.600 0.056 0.000 1.031 290 S CA 0.640 58.841 58.200 0.003 0.000 0.993 290 S CB -0.146 63.053 63.200 -0.001 0.000 0.859 290 S HN 0.197 nan 8.310 nan 0.000 0.453 291 I N 0.912 121.503 120.570 0.035 0.000 2.286 291 I HA -0.141 4.028 4.170 -0.001 0.000 0.248 291 I C 1.249 177.409 176.117 0.072 0.000 1.115 291 I CA 0.923 62.260 61.300 0.062 0.000 1.392 291 I CB -0.111 37.913 38.000 0.041 0.000 1.065 291 I HN 0.214 nan 8.210 nan 0.000 0.418 292 L N 0.179 121.433 121.223 0.051 0.000 2.628 292 L HA 0.094 4.434 4.340 -0.001 0.000 0.229 292 L C 1.889 178.809 176.870 0.083 0.000 1.137 292 L CA 0.703 55.582 54.840 0.064 0.000 0.909 292 L CB -0.507 41.574 42.059 0.037 0.000 1.137 292 L HN 0.328 nan 8.230 nan 0.000 0.470 293 M N -2.245 117.408 119.600 0.088 0.000 2.549 293 M HA -0.041 4.438 4.480 -0.001 0.000 0.260 293 M C 2.044 178.434 176.300 0.151 0.000 1.076 293 M CA 1.625 56.986 55.300 0.101 0.000 1.090 293 M CB -0.775 31.883 32.600 0.096 0.000 1.418 293 M HN 0.184 nan 8.290 nan 0.000 0.486 294 S N 1.184 116.994 115.700 0.183 0.000 2.447 294 S HA 0.054 4.524 4.470 -0.001 0.000 0.233 294 S C 0.859 175.698 174.600 0.398 0.000 1.006 294 S CA 0.155 58.521 58.200 0.276 0.000 0.957 294 S CB -0.958 62.408 63.200 0.276 0.000 0.773 294 S HN 0.614 nan 8.310 nan 0.000 0.507 295 L N 3.270 124.646 121.223 0.255 0.000 2.426 295 L HA 0.341 4.681 4.340 -0.001 0.000 0.271 295 L C -2.003 174.886 176.870 0.031 0.000 1.169 295 L CA -2.032 52.919 54.840 0.185 0.000 0.836 295 L CB 0.055 42.186 42.059 0.119 0.000 1.112 295 L HN 0.138 nan 8.230 nan 0.000 0.465 296 P HA 0.044 nan 4.420 nan 0.000 0.276 296 P C 0.105 177.250 177.300 -0.257 0.000 1.252 296 P CA -0.438 62.335 63.100 -0.546 0.000 0.802 296 P CB 0.963 32.158 31.700 -0.841 0.000 1.035 297 E N -0.105 119.941 120.200 -0.256 0.000 2.204 297 E HA -0.152 4.198 4.350 -0.001 0.000 0.195 297 E C -0.011 176.238 176.600 -0.585 0.000 0.990 297 E CA 0.996 57.169 56.400 -0.380 0.000 0.821 297 E CB 0.113 29.566 29.700 -0.411 0.000 0.750 297 E HN 0.495 nan 8.360 nan 0.000 0.477 298 H N -1.767 117.238 119.070 -0.109 0.000 2.894 298 H HA 0.623 5.179 4.556 -0.001 0.000 0.367 298 H C -1.125 174.107 175.328 -0.160 0.000 1.144 298 H CA -0.326 55.667 56.048 -0.092 0.000 1.180 298 H CB 1.887 31.602 29.762 -0.077 0.000 1.758 298 H HN 0.082 nan 8.280 nan 0.000 0.541 299 A N 1.425 124.230 122.820 -0.026 0.000 2.587 299 A HA 0.718 5.037 4.320 -0.001 0.000 0.293 299 A C -0.998 176.411 177.584 -0.292 0.000 1.087 299 A CA -0.619 51.256 52.037 -0.269 0.000 0.692 299 A CB 2.002 20.764 19.000 -0.397 0.000 1.291 299 A HN 0.516 nan 8.150 nan 0.000 0.407 300 S N -0.052 115.322 115.700 -0.543 0.000 2.599 300 S HA 0.786 5.255 4.470 -0.001 0.000 0.287 300 S C -1.650 172.576 174.600 -0.624 0.000 1.105 300 S CA -0.410 57.582 58.200 -0.346 0.000 0.899 300 S CB 1.082 64.174 63.200 -0.180 0.000 1.100 300 S HN 0.574 nan 8.310 nan 0.000 0.482 301 W N 2.172 123.458 121.300 -0.023 0.000 2.715 301 W HA 0.533 5.192 4.660 -0.001 0.000 0.331 301 W C -1.723 174.808 176.519 0.019 0.000 1.031 301 W CA -0.532 56.807 57.345 -0.009 0.000 1.237 301 W CB 1.466 30.935 29.460 0.015 0.000 1.378 301 W HN 0.311 nan 8.180 nan 0.000 0.454 302 L N 3.039 124.361 121.223 0.166 0.000 2.346 302 L HA 0.360 4.700 4.340 -0.001 0.000 0.276 302 L C -0.380 176.629 176.870 0.233 0.000 1.006 302 L CA -0.967 53.980 54.840 0.177 0.000 0.817 302 L CB 1.226 43.349 42.059 0.107 0.000 1.272 302 L HN 0.227 nan 8.230 nan 0.000 0.421 303 Y N 4.094 124.469 120.300 0.126 0.000 2.402 303 Y HA 0.135 4.685 4.550 -0.001 0.000 0.333 303 Y C 0.936 176.904 175.900 0.114 0.000 1.076 303 Y CA -0.025 58.142 58.100 0.112 0.000 1.299 303 Y CB 0.185 38.700 38.460 0.091 0.000 1.197 303 Y HN 0.694 nan 8.280 nan 0.000 0.517 304 N N 3.778 122.232 118.700 -0.410 0.000 2.725 304 N HA -0.312 4.427 4.740 -0.001 0.000 0.251 304 N C -0.962 174.472 175.510 -0.125 0.000 1.031 304 N CA 0.931 53.790 53.050 -0.319 0.000 0.720 304 N CB -1.329 36.931 38.487 -0.378 0.000 0.930 304 N HN 0.794 nan 8.380 nan 0.000 0.543 305 H N 1.206 120.120 119.070 -0.261 0.000 2.580 305 H HA 0.235 4.790 4.556 -0.001 0.000 0.322 305 H C -0.500 174.562 175.328 -0.442 0.000 1.082 305 H CA 0.484 56.431 56.048 -0.168 0.000 1.383 305 H CB 0.620 30.362 29.762 -0.033 0.000 1.450 305 H HN 0.262 nan 8.280 nan 0.000 0.505 306 H N 5.426 124.257 119.070 -0.398 0.000 2.934 306 H HA 0.187 4.742 4.556 -0.001 0.000 0.340 306 H C -2.224 172.888 175.328 -0.361 0.000 1.008 306 H CA -1.529 54.390 56.048 -0.214 0.000 1.317 306 H CB 1.999 31.691 29.762 -0.117 0.000 1.670 306 H HN 0.600 nan 8.280 nan 0.000 0.516 307 P HA 0.106 nan 4.420 nan 0.000 0.269 307 P C -0.072 177.151 177.300 -0.128 0.000 1.215 307 P CA -0.440 62.531 63.100 -0.214 0.000 0.780 307 P CB 0.710 32.232 31.700 -0.298 0.000 0.898 308 A N 4.272 127.016 122.820 -0.127 0.000 2.546 308 A HA 0.252 4.572 4.320 -0.001 0.000 0.243 308 A C -1.935 175.607 177.584 -0.070 0.000 1.063 308 A CA -0.869 51.119 52.037 -0.082 0.000 0.757 308 A CB -1.483 17.474 19.000 -0.070 0.000 0.991 308 A HN 0.411 nan 8.150 nan 0.000 0.503 309 P HA 0.145 nan 4.420 nan 0.000 0.261 309 P C 1.146 178.423 177.300 -0.038 0.000 1.173 309 P CA 2.094 65.170 63.100 -0.039 0.000 0.760 309 P CB 0.423 32.103 31.700 -0.033 0.000 0.783 310 G N 1.863 110.642 108.800 -0.034 0.000 2.199 310 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.254 310 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.254 310 G C 0.413 175.292 174.900 -0.035 0.000 0.982 310 G CA 0.310 45.393 45.100 -0.028 0.000 0.632 310 G HN 0.798 nan 8.290 nan 0.000 0.529 311 S N -0.385 115.281 115.700 -0.058 0.000 2.614 311 S HA 0.572 5.042 4.470 -0.001 0.000 0.265 311 S C 1.357 175.915 174.600 -0.070 0.000 1.303 311 S CA 0.304 58.462 58.200 -0.072 0.000 1.000 311 S CB 1.379 64.506 63.200 -0.123 0.000 0.935 311 S HN 0.437 nan 8.310 nan 0.000 0.551 312 R N 0.743 121.220 120.500 -0.038 0.000 2.127 312 R HA -0.117 4.223 4.340 -0.001 0.000 0.238 312 R C 2.008 178.250 176.300 -0.097 0.000 1.134 312 R CA 1.811 57.916 56.100 0.008 0.000 0.975 312 R CB -0.432 29.953 30.300 0.143 0.000 0.865 312 R HN 0.731 nan 8.270 nan 0.000 0.447 313 E N 0.703 120.709 120.200 -0.324 0.000 2.058 313 E HA -0.171 4.179 4.350 -0.001 0.000 0.194 313 E C 1.964 178.357 176.600 -0.345 0.000 0.997 313 E CA 1.578 57.502 56.400 -0.794 0.000 0.801 313 E CB -0.244 28.559 29.700 -1.496 0.000 0.746 313 E HN 0.370 nan 8.360 nan 0.000 0.450 314 A N 1.065 123.755 122.820 -0.216 0.000 2.019 314 A HA -0.203 4.116 4.320 -0.001 0.000 0.219 314 A C 1.817 179.393 177.584 -0.012 0.000 1.164 314 A CA 1.324 53.317 52.037 -0.073 0.000 0.644 314 A CB -0.284 18.679 19.000 -0.061 0.000 0.805 314 A HN 0.064 nan 8.150 nan 0.000 0.449 315 K N -0.775 119.613 120.400 -0.019 0.000 2.097 315 K HA -0.110 4.209 4.320 -0.001 0.000 0.205 315 K C 1.901 178.533 176.600 0.054 0.000 1.050 315 K CA 1.281 57.577 56.287 0.016 0.000 0.938 315 K CB -0.445 32.061 32.500 0.011 0.000 0.718 315 K HN 0.431 nan 8.250 nan 0.000 0.442 316 L N 1.829 123.095 121.223 0.071 0.000 2.012 316 L HA -0.177 4.163 4.340 -0.001 0.000 0.210 316 L C 1.978 178.928 176.870 0.133 0.000 1.073 316 L CA 1.578 56.493 54.840 0.126 0.000 0.748 316 L CB -0.422 41.757 42.059 0.199 0.000 0.891 316 L HN 0.109 nan 8.230 nan 0.000 0.431 317 L N -0.797 120.511 121.223 0.142 0.000 2.191 317 L HA -0.202 4.137 4.340 -0.001 0.000 0.212 317 L C 2.470 179.394 176.870 0.089 0.000 1.103 317 L CA 1.250 56.165 54.840 0.125 0.000 0.769 317 L CB -0.799 41.343 42.059 0.139 0.000 0.908 317 L HN 0.406 nan 8.230 nan 0.000 0.438 318 E N -0.186 120.056 120.200 0.071 0.000 2.085 318 E HA -0.208 4.141 4.350 -0.001 0.000 0.194 318 E C 2.221 178.858 176.600 0.062 0.000 0.994 318 E CA 1.309 57.740 56.400 0.052 0.000 0.801 318 E CB -0.036 29.684 29.700 0.033 0.000 0.743 318 E HN 0.286 nan 8.360 nan 0.000 0.453 319 V N 0.806 120.775 119.914 0.091 0.000 2.992 319 V HA -0.118 4.001 4.120 -0.001 0.000 0.250 319 V C 2.406 178.590 176.094 0.149 0.000 1.090 319 V CA 1.805 64.183 62.300 0.129 0.000 1.101 319 V CB 0.122 32.068 31.823 0.204 0.000 0.743 319 V HN 0.467 nan 8.190 nan 0.000 0.468 320 T N -2.517 112.110 114.554 0.121 0.000 3.035 320 T HA -0.120 4.229 4.350 -0.001 0.000 0.259 320 T C 1.847 176.609 174.700 0.103 0.000 1.078 320 T CA 1.377 63.537 62.100 0.101 0.000 1.132 320 T CB -0.347 68.552 68.868 0.053 0.000 0.900 320 T HN 0.546 nan 8.240 nan 0.000 0.480 321 T N -0.963 113.648 114.554 0.095 0.000 2.978 321 T HA 0.155 4.504 4.350 -0.001 0.000 0.262 321 T C 0.771 175.537 174.700 0.109 0.000 1.063 321 T CA 0.346 62.508 62.100 0.105 0.000 1.140 321 T CB -0.160 68.756 68.868 0.080 0.000 0.886 321 T HN 0.464 nan 8.240 nan 0.000 0.470 322 K N 2.062 122.512 120.400 0.084 0.000 2.640 322 K HA 0.436 4.756 4.320 -0.001 0.000 0.245 322 K C -3.294 173.341 176.600 0.058 0.000 0.962 322 K CA -2.244 54.078 56.287 0.058 0.000 0.896 322 K CB 1.850 34.367 32.500 0.029 0.000 1.147 322 K HN -0.013 nan 8.250 nan 0.000 0.445 323 P HA 0.007 nan 4.420 nan 0.000 0.267 323 P C -0.983 176.323 177.300 0.009 0.000 1.200 323 P CA 0.052 63.212 63.100 0.099 0.000 0.772 323 P CB 0.530 32.305 31.700 0.124 0.000 0.855 324 R N 0.784 121.243 120.500 -0.068 0.000 2.939 324 R HA 0.642 4.981 4.340 -0.001 0.000 0.254 324 R C -0.482 175.554 176.300 -0.441 0.000 1.123 324 R CA -1.002 54.920 56.100 -0.297 0.000 1.020 324 R CB 1.046 31.050 30.300 -0.494 0.000 1.206 324 R HN 0.199 nan 8.270 nan 0.000 0.491 325 E N -0.152 119.767 120.200 -0.469 0.000 2.250 325 E HA 0.166 4.516 4.350 -0.001 0.000 0.269 325 E C -0.620 175.616 176.600 -0.607 0.000 1.018 325 E CA -0.336 55.861 56.400 -0.338 0.000 0.873 325 E CB 1.117 30.766 29.700 -0.085 0.000 1.134 325 E HN 0.729 nan 8.360 nan 0.000 0.403 326 W N 0.024 121.305 121.300 -0.031 0.000 2.079 326 W HA 0.299 4.959 4.660 -0.000 0.000 0.285 326 W C -0.132 176.426 176.519 0.065 0.000 0.891 326 W CA -0.040 57.294 57.345 -0.018 0.000 1.308 326 W CB 1.001 30.360 29.460 -0.169 0.000 1.047 326 W HN 0.109 nan 8.180 nan 0.000 0.522 327 V N 1.609 121.665 119.914 0.237 0.000 2.823 327 V HA 0.413 4.533 4.120 -0.001 0.000 0.312 327 V C 0.279 176.433 176.094 0.100 0.000 1.072 327 V CA -1.134 61.272 62.300 0.176 0.000 0.937 327 V CB 1.885 33.799 31.823 0.152 0.000 1.013 327 V HN -0.342 nan 8.190 nan 0.000 0.430 328 K N 0.000 120.443 120.400 0.072 0.000 2.780 328 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 328 K CA 0.000 56.315 56.287 0.046 0.000 0.838 328 K CB 0.000 32.519 32.500 0.032 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543