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 3q08_1_G DATA FIRST_RESID 8 DATA SEQUENCE KIERGTILTQ PGVFGVFTMF KLRPDWNKVP VAERKGAAEE VKKLIEKHKD DATA SEQUENCE NVLVDLYLTR GLETNSDFFF RINAYDLAKA QTFMREFRST TVGKNADVFE DATA SEQUENCE TLVGVTKPLN YISKDKSPGL NAGLSSATYS GPAPRYVIVI PVKKNAEWWN DATA SEQUENCE MSPEERLKEM EVHTTPTLAY LVNVKRKLYH STGLDDTDFI TYFETDDLTA DATA SEQUENCE FNNLMLSLAQ VKENKFHVRW GSPTTLGTIH SPEDVIKALA D 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.657 176.600 0.094 0.000 0.988 8 K CA 0.000 56.316 56.287 0.049 0.000 0.838 8 K CB 0.000 32.518 32.500 0.030 0.000 1.064 9 I N 2.563 123.185 120.570 0.087 0.000 2.500 9 I HA 0.253 4.423 4.170 -0.000 0.000 0.286 9 I C -0.874 175.277 176.117 0.056 0.000 1.063 9 I CA -0.565 60.801 61.300 0.111 0.000 1.062 9 I CB 1.881 39.930 38.000 0.082 0.000 1.223 9 I HN 0.361 nan 8.210 nan 0.000 0.435 10 E N 5.909 126.148 120.200 0.066 0.000 2.133 10 E HA 0.265 4.615 4.350 -0.000 0.000 0.274 10 E C 0.652 177.262 176.600 0.017 0.000 0.930 10 E CA -0.453 55.968 56.400 0.035 0.000 0.770 10 E CB 2.425 32.149 29.700 0.040 0.000 1.104 10 E HN 0.522 nan 8.360 nan 0.000 0.403 11 R N 2.796 123.293 120.500 -0.005 0.000 2.119 11 R HA -0.185 4.155 4.340 -0.000 0.000 0.246 11 R C 1.782 178.075 176.300 -0.011 0.000 1.146 11 R CA 2.206 58.294 56.100 -0.021 0.000 0.962 11 R CB -0.348 29.937 30.300 -0.025 0.000 0.863 11 R HN 0.618 nan 8.270 nan 0.000 0.442 12 G N -1.470 107.331 108.800 0.002 0.000 2.484 12 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.218 12 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.218 12 G C 1.147 176.057 174.900 0.016 0.000 1.130 12 G CA 1.018 46.122 45.100 0.007 0.000 0.784 12 G HN 0.361 nan 8.290 nan 0.000 0.543 13 T N 0.634 115.206 114.554 0.030 0.000 2.781 13 T HA 0.072 4.422 4.350 -0.000 0.000 0.252 13 T C 2.243 176.980 174.700 0.061 0.000 1.039 13 T CA 0.455 62.587 62.100 0.053 0.000 1.147 13 T CB -0.110 68.804 68.868 0.075 0.000 0.865 13 T HN 0.163 nan 8.240 nan 0.000 0.423 14 I N 0.988 121.589 120.570 0.051 0.000 2.454 14 I HA -0.052 4.118 4.170 -0.000 0.000 0.254 14 I C 1.595 177.670 176.117 -0.071 0.000 1.156 14 I CA 1.112 62.393 61.300 -0.031 0.000 1.433 14 I CB 0.004 37.887 38.000 -0.195 0.000 1.082 14 I HN 0.221 nan 8.210 nan 0.000 0.432 15 L N -0.372 120.822 121.223 -0.048 0.000 2.552 15 L HA -0.075 4.265 4.340 -0.000 0.000 0.227 15 L C 1.784 178.627 176.870 -0.043 0.000 1.146 15 L CA 0.689 55.497 54.840 -0.053 0.000 0.858 15 L CB -0.381 41.652 42.059 -0.042 0.000 0.969 15 L HN 0.154 nan 8.230 nan 0.000 0.451 16 T N -1.862 112.681 114.554 -0.017 0.000 3.001 16 T HA 0.095 4.445 4.350 -0.000 0.000 0.251 16 T C 0.668 175.369 174.700 0.002 0.000 1.040 16 T CA 0.073 62.170 62.100 -0.005 0.000 0.985 16 T CB 0.395 69.271 68.868 0.012 0.000 1.011 16 T HN 0.192 nan 8.240 nan 0.000 0.509 17 Q N 2.025 121.832 119.800 0.012 0.000 2.235 17 Q HA 0.342 4.682 4.340 -0.000 0.000 0.256 17 Q C -2.510 173.493 176.000 0.005 0.000 0.951 17 Q CA -2.459 53.365 55.803 0.035 0.000 0.890 17 Q CB 1.666 30.474 28.738 0.117 0.000 1.279 17 Q HN 0.141 nan 8.270 nan 0.000 0.444 18 P HA 0.068 nan 4.420 nan 0.000 0.274 18 P C 0.034 177.321 177.300 -0.022 0.000 1.237 18 P CA 0.338 63.426 63.100 -0.020 0.000 0.793 18 P CB 0.720 32.410 31.700 -0.017 0.000 0.977 19 G N -0.179 108.569 108.800 -0.086 0.000 2.132 19 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.228 19 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.228 19 G C -0.306 174.438 174.900 -0.260 0.000 1.000 19 G CA -0.215 44.792 45.100 -0.155 0.000 0.693 19 G HN 0.519 nan 8.290 nan 0.000 0.515 20 V N 1.175 120.945 119.914 -0.239 0.000 2.370 20 V HA 0.637 4.757 4.120 -0.000 0.000 0.283 20 V C 0.242 176.222 176.094 -0.190 0.000 1.023 20 V CA -0.856 61.314 62.300 -0.217 0.000 0.857 20 V CB 0.984 32.724 31.823 -0.137 0.000 0.985 20 V HN 0.214 nan 8.190 nan 0.000 0.443 21 F N 2.830 122.820 119.950 0.067 0.000 2.427 21 F HA 0.587 5.115 4.527 0.000 0.000 0.352 21 F C 1.094 176.921 175.800 0.045 0.000 1.100 21 F CA -0.174 57.879 58.000 0.088 0.000 1.191 21 F CB 1.060 40.085 39.000 0.042 0.000 1.128 21 F HN 0.530 nan 8.300 nan 0.000 0.533 22 G N 2.431 111.364 108.800 0.222 0.000 2.343 22 G HA2 0.550 4.510 3.960 -0.000 0.000 0.319 22 G HA3 0.550 4.510 3.960 -0.000 0.000 0.319 22 G C -1.528 173.292 174.900 -0.133 0.000 1.126 22 G CA -0.555 44.414 45.100 -0.218 0.000 0.889 22 G HN 0.478 nan 8.290 nan 0.000 0.457 23 V N 2.999 122.753 119.914 -0.267 0.000 2.376 23 V HA 0.377 4.497 4.120 -0.000 0.000 0.287 23 V C -0.944 175.012 176.094 -0.230 0.000 1.015 23 V CA -0.672 61.554 62.300 -0.122 0.000 0.834 23 V CB 0.815 32.607 31.823 -0.052 0.000 1.001 23 V HN 0.609 nan 8.190 nan 0.000 0.428 24 F N 2.622 122.568 119.950 -0.007 0.000 2.385 24 F HA 0.595 5.121 4.527 -0.000 0.000 0.360 24 F C 0.740 176.591 175.800 0.084 0.000 1.122 24 F CA -0.259 57.785 58.000 0.073 0.000 1.090 24 F CB 1.818 40.812 39.000 -0.009 0.000 1.150 24 F HN 0.355 nan 8.300 nan 0.000 0.472 25 T N 4.337 119.079 114.554 0.313 0.000 2.847 25 T HA 0.457 4.807 4.350 -0.000 0.000 0.291 25 T C -0.333 174.485 174.700 0.196 0.000 0.998 25 T CA -0.727 61.468 62.100 0.157 0.000 0.967 25 T CB 1.090 70.029 68.868 0.119 0.000 0.954 25 T HN 0.187 nan 8.240 nan 0.000 0.441 26 M N 3.619 123.215 119.600 -0.006 0.000 2.144 26 M HA 0.549 5.029 4.480 -0.000 0.000 0.356 26 M C -0.882 175.264 176.300 -0.258 0.000 1.217 26 M CA -0.523 54.771 55.300 -0.009 0.000 1.087 26 M CB -0.091 32.490 32.600 -0.032 0.000 1.609 26 M HN 0.488 nan 8.290 nan 0.000 0.467 27 F N 1.693 121.451 119.950 -0.321 0.000 2.538 27 F HA 0.627 5.153 4.527 -0.000 0.000 0.325 27 F C 0.181 175.743 175.800 -0.396 0.000 1.066 27 F CA -0.777 56.967 58.000 -0.427 0.000 0.946 27 F CB 1.614 40.054 39.000 -0.933 0.000 1.199 27 F HN 0.338 nan 8.300 nan 0.000 0.473 28 K N 3.647 124.086 120.400 0.066 0.000 2.463 28 K HA 0.519 4.839 4.320 -0.000 0.000 0.255 28 K C -1.447 175.209 176.600 0.094 0.000 0.942 28 K CA -0.528 55.745 56.287 -0.023 0.000 0.814 28 K CB 1.161 33.485 32.500 -0.293 0.000 1.122 28 K HN 0.660 nan 8.250 nan 0.000 0.425 29 L N 4.713 125.978 121.223 0.069 0.000 2.416 29 L HA 0.298 4.638 4.340 -0.000 0.000 0.272 29 L C 0.845 177.772 176.870 0.094 0.000 1.161 29 L CA -0.345 54.515 54.840 0.033 0.000 0.845 29 L CB 0.538 42.524 42.059 -0.122 0.000 1.119 29 L HN 0.538 nan 8.230 nan 0.000 0.464 30 R N 3.253 123.836 120.500 0.139 0.000 2.637 30 R HA 0.164 4.504 4.340 -0.000 0.000 0.269 30 R C -1.454 174.957 176.300 0.186 0.000 1.089 30 R CA -1.541 54.655 56.100 0.161 0.000 1.177 30 R CB 0.290 30.688 30.300 0.163 0.000 1.091 30 R HN 0.369 nan 8.270 nan 0.000 0.540 31 P HA -0.184 nan 4.420 nan 0.000 0.215 31 P C 0.333 177.730 177.300 0.161 0.000 1.153 31 P CA 1.289 64.476 63.100 0.144 0.000 0.853 31 P CB 0.009 31.770 31.700 0.101 0.000 0.788 32 D N -1.423 119.067 120.400 0.150 0.000 2.403 32 D HA -0.200 4.440 4.640 -0.000 0.000 0.227 32 D C 1.563 177.972 176.300 0.180 0.000 0.995 32 D CA 0.334 54.413 54.000 0.132 0.000 0.928 32 D CB -1.233 39.628 40.800 0.101 0.000 0.887 32 D HN 0.429 nan 8.370 nan 0.000 0.529 33 W N 1.754 123.078 121.300 0.041 0.000 2.584 33 W HA -0.011 4.648 4.660 -0.000 0.000 0.264 33 W C 0.580 177.113 176.519 0.024 0.000 1.264 33 W CA 0.159 57.525 57.345 0.035 0.000 1.306 33 W CB -0.106 29.386 29.460 0.053 0.000 1.110 33 W HN -0.130 nan 8.180 nan 0.000 0.606 34 N N 1.172 119.891 118.700 0.032 0.000 2.550 34 N HA -0.096 4.644 4.740 -0.000 0.000 0.186 34 N C 0.972 176.401 175.510 -0.134 0.000 1.110 34 N CA 1.108 54.108 53.050 -0.084 0.000 0.912 34 N CB -0.137 38.366 38.487 0.026 0.000 0.968 34 N HN 0.360 nan 8.380 nan 0.000 0.448 35 K N -0.227 120.106 120.400 -0.110 0.000 2.438 35 K HA 0.198 4.518 4.320 -0.000 0.000 0.206 35 K C -0.202 176.330 176.600 -0.113 0.000 1.081 35 K CA -0.091 56.142 56.287 -0.090 0.000 1.053 35 K CB 1.473 33.955 32.500 -0.030 0.000 0.908 35 K HN -0.152 nan 8.250 nan 0.000 0.556 36 V N 4.014 123.824 119.914 -0.174 0.000 2.694 36 V HA -0.000 4.120 4.120 -0.000 0.000 0.306 36 V C -2.269 173.675 176.094 -0.250 0.000 1.054 36 V CA -0.943 61.233 62.300 -0.205 0.000 1.161 36 V CB 0.133 31.766 31.823 -0.317 0.000 0.916 36 V HN 0.042 nan 8.190 nan 0.000 0.490 37 P HA 0.100 nan 4.420 nan 0.000 0.276 37 P C -0.351 176.840 177.300 -0.181 0.000 1.235 37 P CA -0.124 62.886 63.100 -0.150 0.000 0.772 37 P CB 0.790 32.433 31.700 -0.096 0.000 0.871 38 V N 3.751 123.562 119.914 -0.171 0.000 2.441 38 V HA 0.254 4.373 4.120 -0.000 0.000 0.279 38 V C 0.794 176.820 176.094 -0.112 0.000 0.990 38 V CA 1.970 64.175 62.300 -0.158 0.000 1.116 38 V CB -1.057 30.693 31.823 -0.120 0.000 0.977 38 V HN 0.869 nan 8.190 nan 0.000 0.470 39 A N 4.510 127.265 122.820 -0.108 0.000 3.569 39 A HA -0.069 4.251 4.320 -0.000 0.000 0.193 39 A C 1.505 179.048 177.584 -0.068 0.000 1.298 39 A CA 0.561 52.554 52.037 -0.072 0.000 1.175 39 A CB -1.087 17.876 19.000 -0.062 0.000 0.815 39 A HN 0.626 nan 8.150 nan 0.000 0.392 40 E N 0.246 120.396 120.200 -0.085 0.000 2.072 40 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 40 E C 2.127 178.685 176.600 -0.070 0.000 0.985 40 E CA 1.173 57.533 56.400 -0.066 0.000 0.801 40 E CB -0.061 29.596 29.700 -0.072 0.000 0.750 40 E HN 0.546 nan 8.360 nan 0.000 0.452 41 R N 0.372 120.763 120.500 -0.182 0.000 2.081 41 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 41 R C 2.107 178.383 176.300 -0.040 0.000 1.131 41 R CA 1.168 57.133 56.100 -0.224 0.000 0.960 41 R CB 0.062 30.047 30.300 -0.525 0.000 0.856 41 R HN -0.066 nan 8.270 nan 0.000 0.436 42 K N -0.666 119.699 120.400 -0.058 0.000 2.365 42 K HA 0.010 4.330 4.320 -0.000 0.000 0.199 42 K C 1.541 178.141 176.600 -0.002 0.000 1.045 42 K CA 1.071 57.345 56.287 -0.023 0.000 0.962 42 K CB 0.158 32.636 32.500 -0.036 0.000 0.759 42 K HN 0.275 nan 8.250 nan 0.000 0.469 43 G N 0.148 108.948 108.800 0.000 0.000 3.434 43 G HA2 0.217 4.177 3.960 -0.000 0.000 0.258 43 G HA3 0.217 4.177 3.960 -0.000 0.000 0.258 43 G C 1.274 176.193 174.900 0.032 0.000 1.128 43 G CA 0.425 45.532 45.100 0.010 0.000 0.792 43 G HN 0.211 nan 8.290 nan 0.000 0.539 44 A N 1.087 123.947 122.820 0.067 0.000 1.898 44 A HA 0.313 4.633 4.320 -0.000 0.000 0.216 44 A C 2.748 180.365 177.584 0.055 0.000 1.181 44 A CA 1.942 54.039 52.037 0.100 0.000 0.620 44 A CB -0.601 18.548 19.000 0.248 0.000 0.819 44 A HN 0.651 nan 8.150 nan 0.000 0.442 45 A N 0.033 122.878 122.820 0.041 0.000 1.865 45 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 45 A C 1.972 179.568 177.584 0.020 0.000 1.191 45 A CA 2.294 54.339 52.037 0.013 0.000 0.623 45 A CB -0.615 18.382 19.000 -0.004 0.000 0.826 45 A HN 0.557 nan 8.150 nan 0.000 0.444 46 E N 0.023 120.234 120.200 0.019 0.000 2.204 46 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 46 E C 1.894 178.514 176.600 0.032 0.000 0.990 46 E CA 1.662 58.074 56.400 0.020 0.000 0.821 46 E CB -0.242 29.465 29.700 0.013 0.000 0.750 46 E HN 0.736 nan 8.360 nan 0.000 0.477 47 E N -0.742 119.478 120.200 0.034 0.000 2.107 47 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 47 E C 1.848 178.486 176.600 0.064 0.000 0.982 47 E CA 1.037 57.459 56.400 0.036 0.000 0.809 47 E CB 0.193 29.904 29.700 0.019 0.000 0.756 47 E HN 0.218 nan 8.360 nan 0.000 0.459 48 V N 1.517 121.485 119.914 0.089 0.000 2.323 48 V HA -0.215 3.905 4.120 -0.000 0.000 0.244 48 V C 2.495 178.685 176.094 0.159 0.000 1.041 48 V CA 1.841 64.241 62.300 0.167 0.000 1.025 48 V CB -0.485 31.471 31.823 0.222 0.000 0.656 48 V HN 0.247 nan 8.190 nan 0.000 0.451 49 K N 0.079 120.539 120.400 0.101 0.000 2.113 49 K HA -0.254 4.066 4.320 -0.000 0.000 0.208 49 K C 2.227 178.880 176.600 0.089 0.000 1.047 49 K CA 1.644 57.979 56.287 0.080 0.000 0.928 49 K CB -0.098 32.427 32.500 0.042 0.000 0.716 49 K HN 0.324 nan 8.250 nan 0.000 0.446 50 K N 0.344 120.794 120.400 0.083 0.000 2.228 50 K HA -0.093 4.227 4.320 -0.000 0.000 0.202 50 K C 2.103 178.774 176.600 0.118 0.000 1.051 50 K CA 0.491 56.825 56.287 0.078 0.000 0.960 50 K CB -0.011 32.521 32.500 0.052 0.000 0.743 50 K HN 0.121 nan 8.250 nan 0.000 0.458 51 L N 1.423 122.742 121.223 0.160 0.000 2.044 51 L HA -0.105 4.235 4.340 -0.000 0.000 0.205 51 L C 1.980 179.091 176.870 0.402 0.000 1.075 51 L CA 1.287 56.281 54.840 0.256 0.000 0.747 51 L CB -0.189 41.985 42.059 0.192 0.000 0.903 51 L HN 0.043 nan 8.230 nan 0.000 0.435 52 I N -0.278 120.500 120.570 0.347 0.000 2.118 52 I HA -0.360 3.810 4.170 -0.000 0.000 0.241 52 I C 2.389 178.594 176.117 0.146 0.000 1.070 52 I CA 1.802 63.241 61.300 0.231 0.000 1.327 52 I CB -0.558 37.517 38.000 0.124 0.000 1.034 52 I HN 0.337 nan 8.210 nan 0.000 0.405 53 E N 0.699 120.966 120.200 0.112 0.000 2.097 53 E HA -0.315 4.035 4.350 -0.000 0.000 0.196 53 E C 2.167 178.808 176.600 0.068 0.000 1.000 53 E CA 1.439 57.880 56.400 0.069 0.000 0.804 53 E CB -0.225 29.505 29.700 0.051 0.000 0.740 53 E HN 0.417 nan 8.360 nan 0.000 0.454 54 K N 0.560 121.019 120.400 0.098 0.000 2.148 54 K HA -0.145 4.175 4.320 -0.000 0.000 0.204 54 K C 0.586 177.123 176.600 -0.106 0.000 1.050 54 K CA 1.199 57.487 56.287 0.002 0.000 0.942 54 K CB 0.026 32.531 32.500 0.009 0.000 0.724 54 K HN 0.205 nan 8.250 nan 0.000 0.446 55 H N -0.038 119.084 119.070 0.087 0.000 2.503 55 H HA 0.196 4.751 4.556 -0.000 0.000 0.296 55 H C 0.766 176.090 175.328 -0.007 0.000 1.097 55 H CA -0.231 55.854 56.048 0.062 0.000 1.055 55 H CB 0.774 30.617 29.762 0.135 0.000 1.580 55 H HN 0.113 nan 8.280 nan 0.000 0.546 56 K N 0.367 120.803 120.400 0.060 0.000 2.052 56 K HA -0.177 4.143 4.320 -0.000 0.000 0.215 56 K C 0.502 177.118 176.600 0.026 0.000 1.053 56 K CA 1.821 58.123 56.287 0.025 0.000 0.934 56 K CB 0.157 32.666 32.500 0.015 0.000 0.717 56 K HN 0.366 nan 8.250 nan 0.000 0.450 57 D N -0.677 119.744 120.400 0.035 0.000 2.340 57 D HA 0.030 4.670 4.640 -0.000 0.000 0.217 57 D C 0.665 177.011 176.300 0.076 0.000 1.081 57 D CA 0.231 54.260 54.000 0.049 0.000 0.842 57 D CB 0.320 41.141 40.800 0.035 0.000 0.934 57 D HN 0.186 nan 8.370 nan 0.000 0.511 58 N N -0.188 118.562 118.700 0.084 0.000 2.571 58 N HA 0.034 4.774 4.740 -0.000 0.000 0.195 58 N C 0.755 176.300 175.510 0.059 0.000 1.040 58 N CA 0.519 53.638 53.050 0.115 0.000 0.890 58 N CB 1.283 39.898 38.487 0.213 0.000 1.233 58 N HN 0.114 nan 8.380 nan 0.000 0.435 59 V N -1.815 118.087 119.914 -0.021 0.000 3.202 59 V HA 0.654 4.774 4.120 -0.000 0.000 0.306 59 V C -1.334 174.642 176.094 -0.197 0.000 1.283 59 V CA -1.208 61.006 62.300 -0.144 0.000 1.065 59 V CB 2.357 34.024 31.823 -0.260 0.000 1.079 59 V HN -0.058 nan 8.190 nan 0.000 0.448 60 L N 1.381 122.464 121.223 -0.234 0.000 2.346 60 L HA 0.882 5.222 4.340 -0.000 0.000 0.276 60 L C -0.889 175.815 176.870 -0.276 0.000 1.006 60 L CA -0.313 54.400 54.840 -0.212 0.000 0.817 60 L CB 1.858 43.819 42.059 -0.163 0.000 1.272 60 L HN 0.696 nan 8.230 nan 0.000 0.421 61 V N 4.042 123.802 119.914 -0.258 0.000 2.495 61 V HA 0.557 4.677 4.120 -0.000 0.000 0.298 61 V C -0.831 175.183 176.094 -0.132 0.000 1.031 61 V CA -0.662 61.495 62.300 -0.237 0.000 0.871 61 V CB 1.692 33.336 31.823 -0.300 0.000 0.988 61 V HN 0.719 nan 8.190 nan 0.000 0.432 62 D N 3.304 123.645 120.400 -0.098 0.000 2.457 62 D HA 0.619 5.259 4.640 -0.000 0.000 0.240 62 D C -1.285 174.748 176.300 -0.446 0.000 1.041 62 D CA -0.398 53.440 54.000 -0.270 0.000 0.861 62 D CB 3.060 43.742 40.800 -0.196 0.000 1.394 62 D HN 0.290 nan 8.370 nan 0.000 0.473 63 L N 2.512 123.255 121.223 -0.800 0.000 2.409 63 L HA 0.433 4.773 4.340 -0.000 0.000 0.272 63 L C -1.894 174.386 176.870 -0.985 0.000 0.980 63 L CA -0.600 53.715 54.840 -0.875 0.000 0.826 63 L CB 1.257 42.907 42.059 -0.680 0.000 1.268 63 L HN 0.281 nan 8.230 nan 0.000 0.407 64 Y N 4.496 124.466 120.300 -0.550 0.000 2.462 64 Y HA 0.626 5.176 4.550 -0.000 0.000 0.346 64 Y C -0.576 175.198 175.900 -0.210 0.000 0.976 64 Y CA -1.013 56.820 58.100 -0.446 0.000 1.044 64 Y CB 1.966 39.911 38.460 -0.859 0.000 1.230 64 Y HN 0.501 nan 8.280 nan 0.000 0.455 65 L N 2.851 124.163 121.223 0.149 0.000 2.264 65 L HA 0.465 4.804 4.340 -0.000 0.000 0.289 65 L C 0.686 177.687 176.870 0.219 0.000 1.044 65 L CA 0.308 55.256 54.840 0.180 0.000 0.807 65 L CB 0.843 43.014 42.059 0.186 0.000 1.192 65 L HN 0.887 nan 8.230 nan 0.000 0.425 66 T N 0.715 115.407 114.554 0.230 0.000 2.975 66 T HA 0.201 4.551 4.350 -0.000 0.000 0.261 66 T C 0.930 175.714 174.700 0.139 0.000 0.984 66 T CA -0.329 61.897 62.100 0.210 0.000 0.911 66 T CB -0.193 68.830 68.868 0.259 0.000 1.127 66 T HN 0.504 nan 8.240 nan 0.000 0.514 67 R N 1.373 121.954 120.500 0.135 0.000 2.504 67 R HA 0.346 4.686 4.340 -0.000 0.000 0.291 67 R C 1.518 177.865 176.300 0.079 0.000 0.974 67 R CA 1.721 57.879 56.100 0.096 0.000 1.077 67 R CB -0.588 29.773 30.300 0.103 0.000 0.926 67 R HN 0.542 nan 8.270 nan 0.000 0.407 68 G N 3.159 111.993 108.800 0.056 0.000 2.217 68 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.246 68 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.246 68 G C 0.415 175.342 174.900 0.045 0.000 0.990 68 G CA 0.260 45.389 45.100 0.049 0.000 0.627 68 G HN 0.563 nan 8.290 nan 0.000 0.522 69 L N -0.412 120.841 121.223 0.050 0.000 2.966 69 L HA 0.445 4.785 4.340 -0.000 0.000 0.262 69 L C 0.040 176.920 176.870 0.016 0.000 1.165 69 L CA 0.119 54.981 54.840 0.038 0.000 0.978 69 L CB 0.560 42.656 42.059 0.061 0.000 1.337 69 L HN 0.046 nan 8.230 nan 0.000 0.563 70 E N -0.829 119.377 120.200 0.010 0.000 2.321 70 E HA 0.259 4.609 4.350 -0.000 0.000 0.278 70 E C 0.032 176.605 176.600 -0.045 0.000 0.902 70 E CA -0.134 56.255 56.400 -0.018 0.000 0.758 70 E CB 2.159 31.854 29.700 -0.009 0.000 1.213 70 E HN -0.201 nan 8.360 nan 0.000 0.426 71 T N 0.925 115.441 114.554 -0.064 0.000 2.812 71 T HA -0.051 4.299 4.350 -0.000 0.000 0.264 71 T C 0.718 175.308 174.700 -0.184 0.000 1.042 71 T CA 1.116 63.161 62.100 -0.091 0.000 1.140 71 T CB -0.019 68.809 68.868 -0.066 0.000 0.870 71 T HN 0.332 nan 8.240 nan 0.000 0.445 72 N N 1.440 120.016 118.700 -0.206 0.000 2.467 72 N HA 0.295 5.035 4.740 -0.000 0.000 0.278 72 N C -0.959 174.354 175.510 -0.328 0.000 1.306 72 N CA -0.361 52.449 53.050 -0.401 0.000 0.905 72 N CB 0.706 39.056 38.487 -0.229 0.000 1.236 72 N HN 0.272 nan 8.380 nan 0.000 0.509 73 S N -1.769 113.803 115.700 -0.214 0.000 2.558 73 S HA 0.285 4.755 4.470 -0.000 0.000 0.277 73 S C -0.751 173.824 174.600 -0.043 0.000 1.143 73 S CA -0.855 57.267 58.200 -0.131 0.000 0.865 73 S CB 1.831 65.012 63.200 -0.032 0.000 1.102 73 S HN -0.112 nan 8.310 nan 0.000 0.454 74 D N 0.355 120.750 120.400 -0.010 0.000 2.380 74 D HA 0.306 4.946 4.640 -0.000 0.000 0.212 74 D C 0.194 176.668 176.300 0.291 0.000 1.021 74 D CA 1.094 55.178 54.000 0.140 0.000 0.884 74 D CB 0.331 41.247 40.800 0.193 0.000 1.001 74 D HN 0.611 nan 8.370 nan 0.000 0.506 75 F N 0.056 120.083 119.950 0.129 0.000 2.719 75 F HA 0.561 5.088 4.527 -0.000 0.000 0.309 75 F C -1.710 174.249 175.800 0.265 0.000 1.138 75 F CA -1.896 56.163 58.000 0.099 0.000 0.943 75 F CB 0.723 39.672 39.000 -0.086 0.000 1.304 75 F HN -0.218 nan 8.300 nan 0.000 0.445 76 F N 0.143 120.208 119.950 0.191 0.000 2.613 76 F HA 0.857 5.384 4.527 -0.000 0.000 0.310 76 F C -2.250 173.684 175.800 0.223 0.000 1.085 76 F CA -1.892 56.226 58.000 0.197 0.000 0.945 76 F CB 1.521 40.630 39.000 0.181 0.000 1.298 76 F HN 0.449 nan 8.300 nan 0.000 0.455 77 F N 2.129 122.322 119.950 0.405 0.000 2.421 77 F HA 0.579 5.106 4.527 0.000 0.000 0.337 77 F C 0.253 176.185 175.800 0.219 0.000 1.105 77 F CA -0.582 57.533 58.000 0.192 0.000 1.049 77 F CB 1.742 40.816 39.000 0.123 0.000 1.139 77 F HN 0.596 nan 8.300 nan 0.000 0.479 78 R N 4.653 125.335 120.500 0.304 0.000 2.265 78 R HA 0.516 4.856 4.340 -0.000 0.000 0.328 78 R C -1.567 174.608 176.300 -0.207 0.000 0.969 78 R CA -0.515 55.498 56.100 -0.146 0.000 0.832 78 R CB 0.434 30.631 30.300 -0.172 0.000 1.139 78 R HN 0.479 nan 8.270 nan 0.000 0.457 79 I N 3.815 124.194 120.570 -0.319 0.000 2.378 79 I HA 0.311 4.481 4.170 -0.000 0.000 0.291 79 I C -0.530 175.423 176.117 -0.272 0.000 0.992 79 I CA -1.013 60.125 61.300 -0.270 0.000 1.154 79 I CB 1.381 39.253 38.000 -0.212 0.000 1.315 79 I HN 0.623 nan 8.210 nan 0.000 0.448 80 N N 4.113 122.679 118.700 -0.222 0.000 2.405 80 N HA 0.838 5.578 4.740 -0.000 0.000 0.299 80 N C -0.715 174.694 175.510 -0.167 0.000 1.075 80 N CA -0.465 52.492 53.050 -0.155 0.000 0.884 80 N CB 2.433 40.836 38.487 -0.141 0.000 1.194 80 N HN 0.803 nan 8.380 nan 0.000 0.491 81 A N 0.644 123.391 122.820 -0.122 0.000 2.604 81 A HA 0.380 4.700 4.320 -0.000 0.000 0.295 81 A C -1.156 176.395 177.584 -0.054 0.000 1.067 81 A CA -0.586 51.396 52.037 -0.092 0.000 0.683 81 A CB 0.375 19.398 19.000 0.037 0.000 1.281 81 A HN 0.719 nan 8.150 nan 0.000 0.407 82 Y N 0.090 120.472 120.300 0.136 0.000 2.544 82 Y HA 0.174 4.724 4.550 -0.000 0.000 0.286 82 Y C 0.537 176.601 175.900 0.273 0.000 1.141 82 Y CA 0.912 59.101 58.100 0.148 0.000 1.299 82 Y CB 0.608 39.115 38.460 0.079 0.000 1.030 82 Y HN 0.607 nan 8.280 nan 0.000 0.543 83 D N -0.685 119.935 120.400 0.368 0.000 2.620 83 D HA 0.148 4.788 4.640 -0.000 0.000 0.252 83 D C 0.521 176.872 176.300 0.085 0.000 1.207 83 D CA -0.361 53.788 54.000 0.249 0.000 0.884 83 D CB 1.699 42.596 40.800 0.162 0.000 1.262 83 D HN -0.013 nan 8.370 nan 0.000 0.552 84 L N 4.603 125.699 121.223 -0.213 0.000 2.046 84 L HA -0.009 4.331 4.340 -0.000 0.000 0.208 84 L C 2.000 178.767 176.870 -0.171 0.000 1.077 84 L CA 2.437 57.031 54.840 -0.410 0.000 0.747 84 L CB -0.637 40.891 42.059 -0.885 0.000 0.896 84 L HN 0.530 nan 8.230 nan 0.000 0.432 85 A N -0.548 122.202 122.820 -0.117 0.000 1.948 85 A HA -0.284 4.036 4.320 -0.000 0.000 0.220 85 A C 2.325 179.909 177.584 0.000 0.000 1.177 85 A CA 2.180 54.189 52.037 -0.047 0.000 0.636 85 A CB -0.585 18.402 19.000 -0.022 0.000 0.815 85 A HN 0.556 nan 8.150 nan 0.000 0.449 86 K N -0.510 119.907 120.400 0.028 0.000 2.147 86 K HA -0.037 4.283 4.320 -0.000 0.000 0.205 86 K C 2.260 178.890 176.600 0.050 0.000 1.049 86 K CA 1.002 57.329 56.287 0.067 0.000 0.936 86 K CB -0.283 32.274 32.500 0.096 0.000 0.722 86 K HN 0.477 nan 8.250 nan 0.000 0.446 87 A N 1.324 124.151 122.820 0.013 0.000 1.897 87 A HA -0.220 4.100 4.320 -0.000 0.000 0.215 87 A C 2.152 179.749 177.584 0.021 0.000 1.181 87 A CA 1.287 53.326 52.037 0.004 0.000 0.620 87 A CB -0.465 18.519 19.000 -0.026 0.000 0.821 87 A HN 0.326 nan 8.150 nan 0.000 0.443 88 Q N -0.485 119.310 119.800 -0.008 0.000 2.030 88 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 88 Q C 2.048 178.047 176.000 -0.002 0.000 0.986 88 Q CA 2.511 58.308 55.803 -0.010 0.000 0.843 88 Q CB -0.387 28.335 28.738 -0.026 0.000 0.904 88 Q HN 0.613 nan 8.270 nan 0.000 0.420 89 T N 0.690 115.251 114.554 0.012 0.000 2.699 89 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 89 T C 1.308 175.969 174.700 -0.065 0.000 1.036 89 T CA 1.451 63.560 62.100 0.015 0.000 1.147 89 T CB -0.504 68.414 68.868 0.083 0.000 0.862 89 T HN 0.388 nan 8.240 nan 0.000 0.446 90 F N 1.403 121.203 119.950 -0.249 0.000 2.146 90 F HA -0.030 4.497 4.527 -0.000 0.000 0.298 90 F C 2.109 177.749 175.800 -0.266 0.000 1.096 90 F CA 1.065 58.789 58.000 -0.461 0.000 1.275 90 F CB -0.302 38.411 39.000 -0.477 0.000 1.008 90 F HN -0.030 nan 8.300 nan 0.000 0.480 91 M N -0.027 119.476 119.600 -0.163 0.000 2.200 91 M HA -0.091 4.388 4.480 -0.000 0.000 0.265 91 M C 2.328 178.579 176.300 -0.081 0.000 1.066 91 M CA 1.335 56.554 55.300 -0.135 0.000 1.127 91 M CB -1.295 31.325 32.600 0.033 0.000 1.379 91 M HN 0.145 nan 8.290 nan 0.000 0.420 92 R N 0.234 120.686 120.500 -0.080 0.000 2.092 92 R HA -0.115 4.225 4.340 -0.000 0.000 0.231 92 R C 1.982 178.224 176.300 -0.096 0.000 1.119 92 R CA 1.314 57.387 56.100 -0.045 0.000 0.970 92 R CB 0.084 30.366 30.300 -0.030 0.000 0.864 92 R HN 0.441 nan 8.270 nan 0.000 0.440 93 E N -0.833 119.256 120.200 -0.185 0.000 2.158 93 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 93 E C 1.545 177.982 176.600 -0.273 0.000 0.982 93 E CA 0.786 57.069 56.400 -0.196 0.000 0.823 93 E CB -0.063 29.538 29.700 -0.164 0.000 0.766 93 E HN 0.301 nan 8.360 nan 0.000 0.468 94 F N 1.983 121.591 119.950 -0.569 0.000 2.171 94 F HA -0.117 4.410 4.527 -0.000 0.000 0.300 94 F C 1.925 177.573 175.800 -0.254 0.000 1.090 94 F CA 1.288 58.981 58.000 -0.512 0.000 1.293 94 F CB 0.116 38.668 39.000 -0.747 0.000 1.013 94 F HN -0.218 nan 8.300 nan 0.000 0.486 95 R N -0.520 119.826 120.500 -0.257 0.000 2.280 95 R HA -0.031 4.309 4.340 -0.000 0.000 0.207 95 R C 2.042 178.193 176.300 -0.249 0.000 1.043 95 R CA 0.926 56.888 56.100 -0.230 0.000 1.006 95 R CB -0.404 29.939 30.300 0.073 0.000 0.885 95 R HN 0.210 nan 8.270 nan 0.000 0.467 96 S N -0.207 115.351 115.700 -0.237 0.000 2.548 96 S HA 0.024 4.493 4.470 -0.000 0.000 0.215 96 S C 0.771 175.259 174.600 -0.187 0.000 0.976 96 S CA 0.168 58.270 58.200 -0.163 0.000 0.908 96 S CB 0.321 63.456 63.200 -0.108 0.000 0.781 96 S HN 0.208 nan 8.310 nan 0.000 0.519 97 T N 1.621 115.988 114.554 -0.312 0.000 2.748 97 T HA 0.070 4.420 4.350 -0.000 0.000 0.304 97 T C 1.557 176.122 174.700 -0.224 0.000 1.041 97 T CA 0.303 62.230 62.100 -0.288 0.000 1.033 97 T CB 0.801 69.387 68.868 -0.470 0.000 0.995 97 T HN 0.273 nan 8.240 nan 0.000 0.536 98 T N 1.914 116.401 114.554 -0.111 0.000 2.652 98 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 98 T C 2.148 176.855 174.700 0.011 0.000 1.039 98 T CA 1.520 63.622 62.100 0.003 0.000 1.153 98 T CB -0.444 68.481 68.868 0.095 0.000 0.863 98 T HN 0.460 nan 8.240 nan 0.000 0.428 99 V N 1.845 121.692 119.914 -0.112 0.000 2.287 99 V HA -0.130 3.990 4.120 -0.000 0.000 0.248 99 V C 2.972 178.845 176.094 -0.369 0.000 1.053 99 V CA 1.963 64.050 62.300 -0.355 0.000 1.027 99 V CB -1.668 29.897 31.823 -0.430 0.000 0.646 99 V HN 0.620 nan 8.190 nan 0.000 0.447 100 G N 0.010 108.428 108.800 -0.635 0.000 2.469 100 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.219 100 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.219 100 G C 1.633 176.417 174.900 -0.192 0.000 1.150 100 G CA 1.088 45.821 45.100 -0.612 0.000 0.763 100 G HN 0.519 nan 8.290 nan 0.000 0.561 101 K N 0.076 120.391 120.400 -0.143 0.000 2.211 101 K HA -0.029 4.291 4.320 -0.000 0.000 0.203 101 K C 1.237 177.865 176.600 0.047 0.000 1.050 101 K CA 1.119 57.391 56.287 -0.025 0.000 0.945 101 K CB -0.045 32.450 32.500 -0.008 0.000 0.732 101 K HN 0.305 nan 8.250 nan 0.000 0.451 102 N N -0.252 118.483 118.700 0.059 0.000 2.238 102 N HA 0.136 4.876 4.740 -0.000 0.000 0.222 102 N C -1.032 174.526 175.510 0.079 0.000 1.133 102 N CA -0.272 52.857 53.050 0.131 0.000 0.854 102 N CB 1.365 40.053 38.487 0.335 0.000 1.041 102 N HN 0.057 nan 8.380 nan 0.000 0.510 103 A N -0.016 122.864 122.820 0.099 0.000 2.414 103 A HA 0.551 4.871 4.320 -0.000 0.000 0.306 103 A C -1.369 176.409 177.584 0.323 0.000 1.054 103 A CA -0.768 51.398 52.037 0.215 0.000 0.724 103 A CB 1.369 20.546 19.000 0.296 0.000 1.267 103 A HN -0.028 nan 8.150 nan 0.000 0.418 104 D N 0.910 121.510 120.400 0.334 0.000 2.163 104 D HA 0.451 5.091 4.640 -0.000 0.000 0.248 104 D C -0.269 176.193 176.300 0.269 0.000 1.035 104 D CA -0.066 54.108 54.000 0.290 0.000 0.872 104 D CB 1.954 42.936 40.800 0.304 0.000 1.183 104 D HN 0.188 nan 8.370 nan 0.000 0.445 105 V N 2.602 122.527 119.914 0.019 0.000 2.530 105 V HA 0.119 4.239 4.120 -0.000 0.000 0.282 105 V C 0.473 176.495 176.094 -0.120 0.000 1.048 105 V CA 0.044 62.196 62.300 -0.246 0.000 0.997 105 V CB 0.821 32.458 31.823 -0.311 0.000 0.987 105 V HN 0.528 nan 8.190 nan 0.000 0.477 106 F N 1.142 120.957 119.950 -0.225 0.000 2.746 106 F HA 0.418 4.945 4.527 0.000 0.000 0.313 106 F C 0.971 176.696 175.800 -0.123 0.000 1.095 106 F CA 0.126 58.047 58.000 -0.132 0.000 1.224 106 F CB 0.893 39.833 39.000 -0.099 0.000 1.060 106 F HN 0.397 nan 8.300 nan 0.000 0.584 107 E N -0.319 119.876 120.200 -0.008 0.000 2.363 107 E HA 0.412 4.762 4.350 -0.000 0.000 0.281 107 E C -1.248 175.314 176.600 -0.064 0.000 0.953 107 E CA -0.186 56.194 56.400 -0.034 0.000 0.778 107 E CB 2.413 32.097 29.700 -0.027 0.000 1.220 107 E HN -0.168 nan 8.360 nan 0.000 0.431 108 T N 2.095 116.626 114.554 -0.040 0.000 2.993 108 T HA 0.612 4.962 4.350 -0.000 0.000 0.312 108 T C -0.588 174.126 174.700 0.023 0.000 1.115 108 T CA -0.562 61.532 62.100 -0.010 0.000 1.027 108 T CB 0.966 69.814 68.868 -0.034 0.000 1.116 108 T HN 0.219 nan 8.240 nan 0.000 0.464 109 L N 2.426 123.699 121.223 0.083 0.000 2.409 109 L HA 0.750 5.090 4.340 -0.000 0.000 0.272 109 L C -0.857 176.098 176.870 0.142 0.000 0.980 109 L CA -1.065 53.827 54.840 0.087 0.000 0.826 109 L CB 2.152 44.236 42.059 0.042 0.000 1.268 109 L HN 0.377 nan 8.230 nan 0.000 0.407 110 V N 1.827 121.803 119.914 0.103 0.000 2.459 110 V HA 0.936 5.056 4.120 -0.000 0.000 0.295 110 V C 0.292 176.489 176.094 0.171 0.000 1.029 110 V CA -0.289 62.085 62.300 0.123 0.000 0.874 110 V CB 1.660 33.525 31.823 0.070 0.000 0.985 110 V HN 0.900 nan 8.190 nan 0.000 0.438 111 G N 2.218 111.165 108.800 0.245 0.000 2.649 111 G HA2 0.663 4.623 3.960 -0.000 0.000 0.290 111 G HA3 0.663 4.623 3.960 -0.000 0.000 0.290 111 G C -2.068 173.094 174.900 0.437 0.000 1.426 111 G CA -0.565 44.726 45.100 0.319 0.000 0.794 111 G HN 0.698 nan 8.290 nan 0.000 0.483 112 V N -0.521 119.632 119.914 0.398 0.000 2.841 112 V HA 0.707 4.826 4.120 -0.000 0.000 0.310 112 V C 0.205 176.439 176.094 0.233 0.000 1.090 112 V CA -0.451 61.976 62.300 0.212 0.000 0.930 112 V CB 2.204 33.992 31.823 -0.060 0.000 1.014 112 V HN 0.945 nan 8.190 nan 0.000 0.425 113 T N 6.212 120.811 114.554 0.075 0.000 2.940 113 T HA 0.349 4.699 4.350 -0.000 0.000 0.309 113 T C -0.352 174.371 174.700 0.038 0.000 1.056 113 T CA 0.254 62.359 62.100 0.010 0.000 1.137 113 T CB 0.218 69.029 68.868 -0.094 0.000 0.976 113 T HN 0.706 nan 8.240 nan 0.000 0.547 114 K N 2.318 122.768 120.400 0.083 0.000 2.495 114 K HA 0.525 4.844 4.320 -0.000 0.000 0.268 114 K C -2.556 174.038 176.600 -0.010 0.000 1.008 114 K CA -1.862 54.403 56.287 -0.036 0.000 0.882 114 K CB 1.119 33.464 32.500 -0.258 0.000 1.443 114 K HN 0.311 nan 8.250 nan 0.000 0.447 115 P HA 0.160 nan 4.420 nan 0.000 0.274 115 P C -0.595 176.702 177.300 -0.004 0.000 1.260 115 P CA -0.464 62.627 63.100 -0.015 0.000 0.793 115 P CB 0.380 32.064 31.700 -0.027 0.000 1.048 116 L N 1.786 123.018 121.223 0.014 0.000 2.455 116 L HA 0.060 4.400 4.340 -0.000 0.000 0.272 116 L C 1.613 178.466 176.870 -0.029 0.000 1.174 116 L CA 0.073 54.931 54.840 0.031 0.000 0.869 116 L CB -0.151 41.938 42.059 0.051 0.000 1.130 116 L HN 0.302 nan 8.230 nan 0.000 0.474 117 N N 1.287 119.939 118.700 -0.080 0.000 2.402 117 N HA -0.036 4.704 4.740 -0.000 0.000 0.174 117 N C 0.891 176.133 175.510 -0.447 0.000 1.027 117 N CA 1.083 53.938 53.050 -0.325 0.000 0.891 117 N CB 0.266 38.456 38.487 -0.494 0.000 1.016 117 N HN 0.552 nan 8.380 nan 0.000 0.439 118 Y N -0.170 120.179 120.300 0.082 0.000 2.678 118 Y HA 0.350 4.900 4.550 -0.000 0.000 0.274 118 Y C 0.848 176.781 175.900 0.055 0.000 1.114 118 Y CA -0.211 57.928 58.100 0.066 0.000 1.274 118 Y CB 0.432 38.936 38.460 0.073 0.000 1.438 118 Y HN -0.156 nan 8.280 nan 0.000 0.493 119 I N 2.122 122.826 120.570 0.224 0.000 3.184 119 I HA 0.152 4.322 4.170 -0.000 0.000 0.311 119 I C 0.446 176.624 176.117 0.101 0.000 1.243 119 I CA -0.268 61.122 61.300 0.151 0.000 1.393 119 I CB -1.887 36.202 38.000 0.148 0.000 1.471 119 I HN 0.076 nan 8.210 nan 0.000 0.540 120 S N 0.451 116.201 115.700 0.084 0.000 2.687 120 S HA 0.345 4.815 4.470 -0.000 0.000 0.283 120 S C 1.168 175.797 174.600 0.049 0.000 1.170 120 S CA -0.699 57.534 58.200 0.055 0.000 1.008 120 S CB 2.309 65.530 63.200 0.035 0.000 1.026 120 S HN 0.403 nan 8.310 nan 0.000 0.541 121 K N 0.114 120.536 120.400 0.038 0.000 2.211 121 K HA -0.178 4.142 4.320 -0.000 0.000 0.204 121 K C 0.664 177.282 176.600 0.030 0.000 1.047 121 K CA 1.830 58.137 56.287 0.033 0.000 0.935 121 K CB -0.258 32.258 32.500 0.027 0.000 0.728 121 K HN 0.636 nan 8.250 nan 0.000 0.452 122 D N 0.164 120.581 120.400 0.028 0.000 2.149 122 D HA -0.045 4.595 4.640 -0.000 0.000 0.206 122 D C 1.566 177.885 176.300 0.031 0.000 0.967 122 D CA 1.142 55.157 54.000 0.024 0.000 0.848 122 D CB 0.188 40.999 40.800 0.017 0.000 0.998 122 D HN 0.194 nan 8.370 nan 0.000 0.474 123 K N -0.436 119.989 120.400 0.041 0.000 2.262 123 K HA 0.134 4.454 4.320 -0.000 0.000 0.200 123 K C 0.570 177.206 176.600 0.061 0.000 1.049 123 K CA 0.392 56.711 56.287 0.054 0.000 0.979 123 K CB 0.565 33.109 32.500 0.073 0.000 0.773 123 K HN -0.153 nan 8.250 nan 0.000 0.474 124 S N 0.932 116.669 115.700 0.063 0.000 2.486 124 S HA 0.194 4.664 4.470 -0.000 0.000 0.144 124 S C -2.251 172.381 174.600 0.053 0.000 1.542 124 S CA -1.237 57.000 58.200 0.061 0.000 1.262 124 S CB 0.644 63.892 63.200 0.078 0.000 1.462 124 S HN -0.070 nan 8.310 nan 0.000 0.381 125 P HA -0.055 nan 4.420 nan 0.000 0.218 125 P C 1.424 178.747 177.300 0.038 0.000 1.146 125 P CA 1.312 64.434 63.100 0.037 0.000 0.813 125 P CB -0.080 31.638 31.700 0.030 0.000 0.778 126 G N 0.130 108.953 108.800 0.039 0.000 2.417 126 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.212 126 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.212 126 G C 1.643 176.568 174.900 0.042 0.000 1.187 126 G CA 0.144 45.266 45.100 0.036 0.000 0.804 126 G HN 0.204 nan 8.290 nan 0.000 0.534 127 L N 1.037 122.290 121.223 0.050 0.000 2.141 127 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 127 L C 2.681 179.589 176.870 0.064 0.000 1.094 127 L CA 0.919 55.794 54.840 0.059 0.000 0.763 127 L CB -0.421 41.680 42.059 0.070 0.000 0.908 127 L HN 0.272 nan 8.230 nan 0.000 0.437 128 N N 0.886 119.624 118.700 0.063 0.000 2.104 128 N HA -0.239 4.501 4.740 -0.000 0.000 0.190 128 N C 1.837 177.379 175.510 0.054 0.000 1.024 128 N CA 1.716 54.804 53.050 0.062 0.000 0.853 128 N CB 0.127 38.648 38.487 0.057 0.000 1.008 128 N HN 0.343 nan 8.380 nan 0.000 0.424 129 A N 0.557 123.405 122.820 0.046 0.000 1.851 129 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 129 A C 2.429 180.039 177.584 0.043 0.000 1.195 129 A CA 2.066 54.127 52.037 0.040 0.000 0.622 129 A CB -1.528 17.492 19.000 0.034 0.000 0.831 129 A HN 0.479 nan 8.150 nan 0.000 0.444 130 G N -0.512 108.315 108.800 0.045 0.000 2.450 130 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.220 130 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.220 130 G C 1.495 176.429 174.900 0.057 0.000 1.130 130 G CA 1.266 46.394 45.100 0.046 0.000 0.760 130 G HN 0.521 nan 8.290 nan 0.000 0.557 131 L N 1.606 122.869 121.223 0.066 0.000 2.027 131 L HA 0.018 4.358 4.340 -0.000 0.000 0.206 131 L C 2.982 179.896 176.870 0.073 0.000 1.074 131 L CA 2.704 57.591 54.840 0.078 0.000 0.745 131 L CB -0.506 41.604 42.059 0.086 0.000 0.898 131 L HN 0.277 nan 8.230 nan 0.000 0.433 132 S N -1.874 113.864 115.700 0.062 0.000 2.496 132 S HA -0.013 4.457 4.470 -0.000 0.000 0.224 132 S C 1.463 176.094 174.600 0.052 0.000 0.996 132 S CA 0.367 58.601 58.200 0.056 0.000 0.927 132 S CB -0.717 62.511 63.200 0.048 0.000 0.774 132 S HN 0.570 nan 8.310 nan 0.000 0.524 133 S N 0.907 116.636 115.700 0.049 0.000 2.481 133 S HA 0.747 5.217 4.470 -0.000 0.000 0.243 133 S C -0.045 174.583 174.600 0.046 0.000 1.152 133 S CA -0.285 57.941 58.200 0.044 0.000 1.168 133 S CB -0.066 63.156 63.200 0.036 0.000 0.835 133 S HN 0.739 nan 8.310 nan 0.000 0.474 134 A N 0.845 123.700 122.820 0.058 0.000 2.374 134 A HA 0.784 5.104 4.320 -0.000 0.000 0.305 134 A C -0.367 177.266 177.584 0.081 0.000 1.053 134 A CA -0.616 51.458 52.037 0.061 0.000 0.726 134 A CB 1.888 20.927 19.000 0.066 0.000 1.229 134 A HN 0.362 nan 8.150 nan 0.000 0.431 135 T N 1.011 115.613 114.554 0.080 0.000 2.886 135 T HA 0.513 4.863 4.350 -0.000 0.000 0.292 135 T C -0.991 173.790 174.700 0.136 0.000 1.012 135 T CA -0.286 61.880 62.100 0.110 0.000 0.982 135 T CB 0.549 69.468 68.868 0.087 0.000 1.018 135 T HN 0.642 nan 8.240 nan 0.000 0.451 136 Y N 3.751 124.084 120.300 0.055 0.000 2.610 136 Y HA 0.445 4.995 4.550 -0.000 0.000 0.332 136 Y C 0.182 176.109 175.900 0.045 0.000 1.201 136 Y CA 0.661 58.796 58.100 0.059 0.000 1.465 136 Y CB 0.462 38.965 38.460 0.072 0.000 1.283 136 Y HN 0.637 nan 8.280 nan 0.000 0.563 137 S N 3.236 118.704 115.700 -0.386 0.000 2.677 137 S HA 0.809 5.279 4.470 -0.000 0.000 0.304 137 S C -0.099 174.299 174.600 -0.336 0.000 1.108 137 S CA -0.327 57.746 58.200 -0.212 0.000 0.944 137 S CB 1.397 64.512 63.200 -0.142 0.000 1.127 137 S HN 1.404 nan 8.310 nan 0.000 0.511 138 G N 1.946 110.690 108.800 -0.094 0.000 2.750 138 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.228 138 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.228 138 G C -3.058 171.885 174.900 0.072 0.000 1.367 138 G CA -0.900 44.169 45.100 -0.052 0.000 0.871 138 G HN 0.609 nan 8.290 nan 0.000 0.560 139 P HA 0.471 nan 4.420 nan 0.000 0.269 139 P C 0.367 177.785 177.300 0.197 0.000 1.215 139 P CA 0.628 63.794 63.100 0.110 0.000 0.780 139 P CB 0.276 32.016 31.700 0.067 0.000 0.898 140 A N 4.393 127.289 122.820 0.127 0.000 2.546 140 A HA 0.248 4.568 4.320 -0.000 0.000 0.243 140 A C -1.720 175.899 177.584 0.058 0.000 1.063 140 A CA -0.812 51.276 52.037 0.086 0.000 0.757 140 A CB -1.345 17.669 19.000 0.022 0.000 0.991 140 A HN 0.437 nan 8.150 nan 0.000 0.503 141 P HA 0.148 nan 4.420 nan 0.000 0.268 141 P C 0.003 177.245 177.300 -0.096 0.000 1.204 141 P CA 0.025 63.144 63.100 0.032 0.000 0.768 141 P CB 0.770 32.480 31.700 0.017 0.000 0.842 142 R N 1.342 121.706 120.500 -0.227 0.000 2.290 142 R HA 0.132 4.472 4.340 -0.000 0.000 0.197 142 R C -0.003 175.934 176.300 -0.604 0.000 0.913 142 R CA 0.468 56.268 56.100 -0.500 0.000 1.040 142 R CB 0.121 29.962 30.300 -0.765 0.000 0.992 142 R HN 0.524 nan 8.270 nan 0.000 0.500 143 Y N -0.755 119.507 120.300 -0.064 0.000 2.409 143 Y HA 0.417 4.967 4.550 -0.000 0.000 0.343 143 Y C -0.238 175.579 175.900 -0.139 0.000 0.973 143 Y CA -1.180 56.866 58.100 -0.090 0.000 1.064 143 Y CB 1.813 40.207 38.460 -0.109 0.000 1.207 143 Y HN -0.351 nan 8.280 nan 0.000 0.452 144 V N 5.348 125.271 119.914 0.015 0.000 2.581 144 V HA 0.658 4.778 4.120 -0.000 0.000 0.303 144 V C -1.067 174.903 176.094 -0.205 0.000 1.041 144 V CA -0.763 61.433 62.300 -0.174 0.000 0.907 144 V CB 1.219 32.894 31.823 -0.246 0.000 0.994 144 V HN 0.623 nan 8.190 nan 0.000 0.442 145 I N 6.624 126.988 120.570 -0.343 0.000 2.498 145 I HA 0.519 4.688 4.170 -0.000 0.000 0.290 145 I C -0.704 175.276 176.117 -0.227 0.000 1.032 145 I CA -0.704 60.427 61.300 -0.282 0.000 1.073 145 I CB 1.626 39.376 38.000 -0.417 0.000 1.251 145 I HN 0.265 nan 8.210 nan 0.000 0.426 146 V N 7.070 126.835 119.914 -0.248 0.000 2.483 146 V HA 0.531 4.651 4.120 -0.000 0.000 0.297 146 V C -0.188 175.762 176.094 -0.241 0.000 1.027 146 V CA -0.371 61.757 62.300 -0.287 0.000 0.855 146 V CB 2.569 34.132 31.823 -0.435 0.000 0.995 146 V HN 0.517 nan 8.190 nan 0.000 0.424 147 I N 7.445 127.919 120.570 -0.161 0.000 2.468 147 I HA 0.416 4.586 4.170 -0.000 0.000 0.285 147 I C -2.622 173.425 176.117 -0.116 0.000 1.039 147 I CA -1.931 59.288 61.300 -0.134 0.000 1.074 147 I CB 2.993 40.936 38.000 -0.095 0.000 1.228 147 I HN 0.434 nan 8.210 nan 0.000 0.436 148 P HA 0.284 nan 4.420 nan 0.000 0.285 148 P C -0.900 176.424 177.300 0.040 0.000 1.259 148 P CA -0.372 62.707 63.100 -0.035 0.000 0.794 148 P CB 1.463 33.137 31.700 -0.043 0.000 0.940 149 V N 3.602 123.604 119.914 0.148 0.000 2.531 149 V HA 0.464 4.583 4.120 -0.000 0.000 0.301 149 V C 0.056 176.338 176.094 0.314 0.000 1.034 149 V CA -0.556 61.883 62.300 0.231 0.000 0.865 149 V CB 1.775 33.755 31.823 0.261 0.000 0.995 149 V HN 0.462 nan 8.190 nan 0.000 0.424 150 K N 3.963 124.516 120.400 0.255 0.000 2.376 150 K HA 0.589 4.909 4.320 -0.000 0.000 0.257 150 K C -0.693 176.083 176.600 0.294 0.000 0.939 150 K CA -0.691 55.747 56.287 0.251 0.000 0.809 150 K CB 1.537 34.141 32.500 0.173 0.000 1.121 150 K HN 0.635 nan 8.250 nan 0.000 0.425 151 K N 2.223 122.800 120.400 0.296 0.000 2.098 151 K HA 0.193 4.513 4.320 -0.000 0.000 0.258 151 K C -0.143 176.611 176.600 0.257 0.000 0.973 151 K CA -1.015 55.350 56.287 0.130 0.000 0.898 151 K CB 0.881 33.151 32.500 -0.382 0.000 1.057 151 K HN 0.712 nan 8.250 nan 0.000 0.447 152 N N 0.204 119.051 118.700 0.245 0.000 2.381 152 N HA 0.079 4.819 4.740 -0.000 0.000 0.254 152 N C 0.657 176.390 175.510 0.372 0.000 1.264 152 N CA -0.117 53.109 53.050 0.293 0.000 0.942 152 N CB 0.408 39.043 38.487 0.247 0.000 1.190 152 N HN 0.541 nan 8.380 nan 0.000 0.495 153 A N -0.265 122.755 122.820 0.334 0.000 2.024 153 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 153 A C 1.823 179.566 177.584 0.265 0.000 1.164 153 A CA 1.196 53.434 52.037 0.335 0.000 0.643 153 A CB -0.695 18.435 19.000 0.216 0.000 0.806 153 A HN 0.762 nan 8.150 nan 0.000 0.451 154 E N -1.012 119.330 120.200 0.237 0.000 2.106 154 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 154 E C 1.807 178.431 176.600 0.040 0.000 0.984 154 E CA 0.905 57.419 56.400 0.191 0.000 0.806 154 E CB -0.317 29.561 29.700 0.297 0.000 0.750 154 E HN 0.948 nan 8.360 nan 0.000 0.458 155 W N 0.480 121.633 121.300 -0.245 0.000 2.378 155 W HA -0.201 4.459 4.660 -0.000 0.000 0.313 155 W C 1.377 177.628 176.519 -0.447 0.000 1.197 155 W CA 0.988 57.898 57.345 -0.725 0.000 1.304 155 W CB -0.861 28.064 29.460 -0.891 0.000 1.148 155 W HN 0.079 nan 8.180 nan 0.000 0.494 156 W N 1.005 122.343 121.300 0.064 0.000 2.392 156 W HA -0.163 4.498 4.660 0.000 0.000 0.279 156 W C 1.900 178.347 176.519 -0.120 0.000 1.225 156 W CA 1.176 58.515 57.345 -0.010 0.000 1.233 156 W CB -0.923 28.617 29.460 0.134 0.000 1.122 156 W HN -0.062 nan 8.180 nan 0.000 0.561 157 N N -0.385 118.362 118.700 0.079 0.000 2.467 157 N HA 0.042 4.782 4.740 -0.000 0.000 0.184 157 N C 0.509 175.959 175.510 -0.099 0.000 1.106 157 N CA 0.372 53.428 53.050 0.011 0.000 0.892 157 N CB -0.116 38.398 38.487 0.045 0.000 0.969 157 N HN -0.021 nan 8.380 nan 0.000 0.454 158 M N 0.541 119.987 119.600 -0.257 0.000 2.245 158 M HA 0.048 4.528 4.480 -0.000 0.000 0.330 158 M C 0.719 176.858 176.300 -0.268 0.000 1.098 158 M CA -0.187 54.923 55.300 -0.316 0.000 1.172 158 M CB 0.649 32.911 32.600 -0.564 0.000 1.467 158 M HN 0.099 nan 8.290 nan 0.000 0.454 159 S N 2.017 117.604 115.700 -0.190 0.000 2.579 159 S HA 0.174 4.643 4.470 -0.000 0.000 0.275 159 S C -2.062 172.460 174.600 -0.130 0.000 1.345 159 S CA -1.164 56.963 58.200 -0.122 0.000 1.031 159 S CB 0.472 63.625 63.200 -0.079 0.000 0.892 159 S HN 0.449 nan 8.310 nan 0.000 0.529 160 P HA -0.132 nan 4.420 nan 0.000 0.217 160 P C 1.030 178.341 177.300 0.017 0.000 1.151 160 P CA 1.431 64.543 63.100 0.021 0.000 0.849 160 P CB 0.008 31.730 31.700 0.035 0.000 0.787 161 E N -0.557 119.629 120.200 -0.022 0.000 2.106 161 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 161 E C 1.945 178.504 176.600 -0.069 0.000 0.984 161 E CA 1.148 57.533 56.400 -0.023 0.000 0.806 161 E CB -0.660 29.026 29.700 -0.022 0.000 0.750 161 E HN 0.413 nan 8.360 nan 0.000 0.458 162 E N 0.127 120.250 120.200 -0.127 0.000 2.072 162 E HA -0.041 4.309 4.350 -0.000 0.000 0.190 162 E C 2.071 178.493 176.600 -0.297 0.000 0.982 162 E CA 0.554 56.845 56.400 -0.181 0.000 0.803 162 E CB 0.034 29.611 29.700 -0.204 0.000 0.755 162 E HN 0.114 nan 8.360 nan 0.000 0.453 163 R N 0.360 120.604 120.500 -0.427 0.000 2.115 163 R HA -0.079 4.261 4.340 -0.000 0.000 0.226 163 R C 2.479 178.469 176.300 -0.517 0.000 1.100 163 R CA 0.625 56.293 56.100 -0.720 0.000 0.980 163 R CB -0.285 29.483 30.300 -0.888 0.000 0.875 163 R HN 0.132 nan 8.270 nan 0.000 0.445 164 L N 1.907 122.981 121.223 -0.248 0.000 2.093 164 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 164 L C 2.267 179.060 176.870 -0.130 0.000 1.085 164 L CA 1.855 56.602 54.840 -0.154 0.000 0.755 164 L CB -0.403 41.744 42.059 0.146 0.000 0.904 164 L HN -0.022 nan 8.230 nan 0.000 0.435 165 K N -0.733 119.609 120.400 -0.097 0.000 2.103 165 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 165 K C 1.789 178.368 176.600 -0.036 0.000 1.048 165 K CA 1.675 57.933 56.287 -0.048 0.000 0.930 165 K CB -0.153 32.323 32.500 -0.040 0.000 0.716 165 K HN 0.372 nan 8.250 nan 0.000 0.444 166 E N 0.171 120.341 120.200 -0.052 0.000 2.208 166 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 166 E C 1.864 178.481 176.600 0.029 0.000 0.988 166 E CA 0.812 57.233 56.400 0.035 0.000 0.828 166 E CB -0.028 29.770 29.700 0.164 0.000 0.763 166 E HN 0.412 nan 8.360 nan 0.000 0.478 167 M N 0.295 119.846 119.600 -0.081 0.000 2.447 167 M HA 0.004 4.484 4.480 -0.000 0.000 0.264 167 M C 1.620 177.938 176.300 0.029 0.000 1.095 167 M CA 0.849 56.085 55.300 -0.108 0.000 1.125 167 M CB -0.449 31.912 32.600 -0.399 0.000 1.389 167 M HN 0.083 nan 8.290 nan 0.000 0.459 168 E N -0.463 119.751 120.200 0.024 0.000 2.208 168 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 168 E C 2.063 178.702 176.600 0.065 0.000 0.988 168 E CA 0.758 57.192 56.400 0.056 0.000 0.828 168 E CB 0.192 29.916 29.700 0.039 0.000 0.763 168 E HN 0.224 nan 8.360 nan 0.000 0.478 169 V N 0.479 120.430 119.914 0.062 0.000 2.488 169 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 169 V C 2.166 178.310 176.094 0.084 0.000 1.046 169 V CA 1.873 64.208 62.300 0.058 0.000 1.053 169 V CB -0.438 31.412 31.823 0.044 0.000 0.679 169 V HN 0.325 nan 8.190 nan 0.000 0.458 170 H N 0.558 119.628 119.070 -0.001 0.000 2.319 170 H HA -0.178 4.378 4.556 -0.000 0.000 0.299 170 H C 2.303 177.645 175.328 0.024 0.000 1.092 170 H CA 2.356 58.406 56.048 0.002 0.000 1.302 170 H CB -0.010 29.741 29.762 -0.018 0.000 1.373 170 H HN 0.358 nan 8.280 nan 0.000 0.497 171 T N -0.659 114.022 114.554 0.211 0.000 2.857 171 T HA -0.116 4.233 4.350 -0.000 0.000 0.266 171 T C 1.909 176.655 174.700 0.077 0.000 1.048 171 T CA 1.425 63.621 62.100 0.160 0.000 1.139 171 T CB -0.356 68.612 68.868 0.168 0.000 0.874 171 T HN 0.448 nan 8.240 nan 0.000 0.455 172 T N 2.613 117.202 114.554 0.059 0.000 2.622 172 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 172 T C -0.313 174.409 174.700 0.037 0.000 1.047 172 T CA 1.436 63.562 62.100 0.043 0.000 1.159 172 T CB -1.158 67.731 68.868 0.034 0.000 0.863 172 T HN 0.426 nan 8.240 nan 0.000 0.422 173 P HA 0.078 nan 4.420 nan 0.000 0.245 173 P C 1.113 178.483 177.300 0.117 0.000 1.212 173 P CA 0.958 64.089 63.100 0.051 0.000 0.774 173 P CB -0.223 31.495 31.700 0.030 0.000 0.999 174 T N -3.682 110.917 114.554 0.075 0.000 3.037 174 T HA 0.129 4.479 4.350 -0.000 0.000 0.252 174 T C 1.953 176.766 174.700 0.188 0.000 1.073 174 T CA -0.052 62.127 62.100 0.133 0.000 1.091 174 T CB -0.960 67.880 68.868 -0.046 0.000 0.935 174 T HN -0.050 nan 8.240 nan 0.000 0.488 175 L N 1.177 122.471 121.223 0.118 0.000 2.129 175 L HA -0.081 4.259 4.340 -0.000 0.000 0.212 175 L C 3.194 180.112 176.870 0.079 0.000 1.087 175 L CA 1.426 56.327 54.840 0.102 0.000 0.757 175 L CB -0.644 41.457 42.059 0.071 0.000 0.896 175 L HN 0.433 nan 8.230 nan 0.000 0.434 176 A N -1.145 121.692 122.820 0.029 0.000 2.019 176 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 176 A C 1.827 179.327 177.584 -0.141 0.000 1.164 176 A CA 1.221 53.201 52.037 -0.094 0.000 0.644 176 A CB -0.661 18.219 19.000 -0.200 0.000 0.805 176 A HN 0.448 nan 8.150 nan 0.000 0.449 177 Y N -0.383 119.922 120.300 0.009 0.000 2.544 177 Y HA 0.135 4.685 4.550 -0.000 0.000 0.286 177 Y C 1.704 177.645 175.900 0.068 0.000 1.141 177 Y CA 0.324 58.436 58.100 0.020 0.000 1.299 177 Y CB -0.217 38.243 38.460 -0.001 0.000 1.030 177 Y HN 0.182 nan 8.280 nan 0.000 0.543 178 L N -0.033 121.308 121.223 0.195 0.000 2.642 178 L HA -0.135 4.204 4.340 -0.000 0.000 0.236 178 L C 1.925 178.891 176.870 0.160 0.000 1.169 178 L CA 0.626 55.586 54.840 0.199 0.000 0.851 178 L CB -0.458 41.698 42.059 0.162 0.000 0.968 178 L HN 0.266 nan 8.230 nan 0.000 0.453 179 V N -5.182 114.762 119.914 0.050 0.000 3.354 179 V HA 0.125 4.245 4.120 -0.000 0.000 0.258 179 V C 1.606 177.538 176.094 -0.270 0.000 1.159 179 V CA 0.885 63.133 62.300 -0.085 0.000 1.125 179 V CB -0.125 31.635 31.823 -0.105 0.000 0.774 179 V HN 0.324 nan 8.190 nan 0.000 0.464 180 N N -0.113 118.552 118.700 -0.058 0.000 2.397 180 N HA 0.289 5.029 4.740 -0.000 0.000 0.190 180 N C -0.016 175.639 175.510 0.242 0.000 1.099 180 N CA 0.621 53.663 53.050 -0.014 0.000 0.876 180 N CB 1.609 40.178 38.487 0.137 0.000 1.143 180 N HN 0.409 nan 8.380 nan 0.000 0.468 181 V N 1.048 121.193 119.914 0.384 0.000 2.760 181 V HA 0.378 4.497 4.120 -0.000 0.000 0.309 181 V C -0.565 175.792 176.094 0.440 0.000 1.077 181 V CA -0.926 61.632 62.300 0.429 0.000 0.910 181 V CB 2.824 34.880 31.823 0.388 0.000 1.008 181 V HN -0.124 nan 8.190 nan 0.000 0.424 182 K N 3.685 124.291 120.400 0.343 0.000 2.164 182 K HA 0.790 5.110 4.320 -0.000 0.000 0.258 182 K C -0.589 176.175 176.600 0.274 0.000 0.951 182 K CA -0.841 55.592 56.287 0.242 0.000 0.844 182 K CB 2.103 34.644 32.500 0.068 0.000 1.099 182 K HN 0.805 nan 8.250 nan 0.000 0.435 183 R N 1.124 121.751 120.500 0.212 0.000 2.621 183 R HA 0.483 4.823 4.340 -0.000 0.000 0.284 183 R C -1.356 174.960 176.300 0.026 0.000 0.998 183 R CA -1.129 55.027 56.100 0.093 0.000 0.895 183 R CB 1.775 32.215 30.300 0.233 0.000 1.195 183 R HN 0.348 nan 8.270 nan 0.000 0.450 184 K N 2.679 123.046 120.400 -0.055 0.000 2.378 184 K HA 0.448 4.768 4.320 -0.000 0.000 0.252 184 K C -1.729 174.782 176.600 -0.148 0.000 0.931 184 K CA -0.987 55.260 56.287 -0.067 0.000 0.794 184 K CB 1.937 34.440 32.500 0.005 0.000 1.181 184 K HN 0.577 nan 8.250 nan 0.000 0.425 185 L N 4.361 125.449 121.223 -0.225 0.000 2.341 185 L HA 0.522 4.862 4.340 -0.000 0.000 0.278 185 L C -1.835 174.849 176.870 -0.309 0.000 1.005 185 L CA -0.169 54.554 54.840 -0.194 0.000 0.818 185 L CB 0.848 42.799 42.059 -0.181 0.000 1.259 185 L HN 0.630 nan 8.230 nan 0.000 0.418 186 Y N 2.477 122.742 120.300 -0.059 0.000 2.549 186 Y HA 0.575 5.125 4.550 -0.000 0.000 0.339 186 Y C -0.576 175.305 175.900 -0.031 0.000 1.053 186 Y CA -0.550 57.568 58.100 0.029 0.000 1.105 186 Y CB 1.750 40.295 38.460 0.142 0.000 1.258 186 Y HN 0.572 nan 8.280 nan 0.000 0.478 187 H N -0.689 118.582 119.070 0.334 0.000 2.489 187 H HA 0.438 4.994 4.556 -0.000 0.000 0.343 187 H C -0.233 175.178 175.328 0.138 0.000 1.086 187 H CA -0.371 55.821 56.048 0.240 0.000 1.198 187 H CB 1.903 31.780 29.762 0.193 0.000 1.490 187 H HN 0.632 nan 8.280 nan 0.000 0.504 188 S N 0.599 116.367 115.700 0.115 0.000 2.628 188 S HA 0.026 4.496 4.470 -0.000 0.000 0.246 188 S C 0.154 174.752 174.600 -0.004 0.000 1.062 188 S CA -0.250 57.991 58.200 0.070 0.000 1.028 188 S CB 0.573 63.805 63.200 0.053 0.000 0.985 188 S HN 0.660 nan 8.310 nan 0.000 0.551 189 T N 2.633 117.134 114.554 -0.089 0.000 2.765 189 T HA 0.305 4.654 4.350 -0.000 0.000 0.275 189 T C 1.392 176.041 174.700 -0.085 0.000 1.007 189 T CA 1.214 63.236 62.100 -0.131 0.000 1.175 189 T CB -0.072 68.642 68.868 -0.257 0.000 0.993 189 T HN 0.630 nan 8.240 nan 0.000 0.510 190 G N 2.457 111.217 108.800 -0.066 0.000 2.179 190 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 190 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 190 G C 0.688 175.581 174.900 -0.011 0.000 0.977 190 G CA 0.446 45.520 45.100 -0.043 0.000 0.641 190 G HN 0.673 nan 8.290 nan 0.000 0.533 191 L N -1.326 119.902 121.223 0.008 0.000 2.500 191 L HA 0.468 4.808 4.340 -0.000 0.000 0.219 191 L C 0.884 177.767 176.870 0.021 0.000 1.057 191 L CA 0.409 55.266 54.840 0.029 0.000 0.854 191 L CB 0.263 42.369 42.059 0.079 0.000 1.078 191 L HN 0.136 nan 8.230 nan 0.000 0.480 192 D N -1.639 118.772 120.400 0.018 0.000 2.752 192 D HA 0.183 4.823 4.640 -0.000 0.000 0.313 192 D C -1.024 175.279 176.300 0.005 0.000 1.225 192 D CA -0.533 53.474 54.000 0.012 0.000 0.976 192 D CB 1.492 42.306 40.800 0.024 0.000 1.443 192 D HN -0.173 nan 8.370 nan 0.000 0.515 193 D N 0.699 121.103 120.400 0.005 0.000 2.801 193 D HA 0.199 4.839 4.640 -0.000 0.000 0.232 193 D C -0.400 175.910 176.300 0.017 0.000 1.128 193 D CA 0.669 54.675 54.000 0.009 0.000 1.003 193 D CB 0.017 40.821 40.800 0.008 0.000 1.110 193 D HN 0.086 nan 8.370 nan 0.000 0.477 194 T N -0.839 113.722 114.554 0.012 0.000 2.827 194 T HA 0.045 4.395 4.350 -0.000 0.000 0.328 194 T C -0.035 174.644 174.700 -0.036 0.000 1.598 194 T CA -0.615 61.496 62.100 0.019 0.000 1.043 194 T CB 1.682 70.567 68.868 0.029 0.000 1.447 194 T HN -0.206 nan 8.240 nan 0.000 0.491 195 D N 0.715 121.070 120.400 -0.074 0.000 2.162 195 D HA 0.255 4.894 4.640 -0.000 0.000 0.203 195 D C 0.152 175.990 176.300 -0.771 0.000 0.967 195 D CA 1.400 55.158 54.000 -0.403 0.000 0.840 195 D CB 0.175 40.775 40.800 -0.332 0.000 0.972 195 D HN 0.434 nan 8.370 nan 0.000 0.482 196 F N -0.935 119.089 119.950 0.124 0.000 2.662 196 F HA 0.478 5.005 4.527 0.000 0.000 0.312 196 F C -0.587 175.218 175.800 0.008 0.000 1.113 196 F CA -1.086 56.946 58.000 0.053 0.000 0.951 196 F CB 1.592 40.597 39.000 0.008 0.000 1.344 196 F HN -0.420 nan 8.300 nan 0.000 0.462 197 I N 1.274 121.966 120.570 0.203 0.000 2.418 197 I HA 0.463 4.633 4.170 -0.000 0.000 0.287 197 I C -0.608 175.523 176.117 0.022 0.000 1.008 197 I CA -0.562 60.739 61.300 0.002 0.000 1.104 197 I CB 2.216 40.111 38.000 -0.174 0.000 1.264 197 I HN 0.678 nan 8.210 nan 0.000 0.438 198 T N 2.275 116.780 114.554 -0.081 0.000 2.895 198 T HA 0.582 4.932 4.350 -0.000 0.000 0.283 198 T C -1.022 173.477 174.700 -0.334 0.000 1.014 198 T CA -0.748 61.244 62.100 -0.180 0.000 1.037 198 T CB 1.815 70.632 68.868 -0.086 0.000 1.006 198 T HN 0.445 nan 8.240 nan 0.000 0.468 199 Y N 2.208 122.091 120.300 -0.696 0.000 2.373 199 Y HA 0.642 5.192 4.550 -0.000 0.000 0.336 199 Y C -2.179 173.273 175.900 -0.746 0.000 0.979 199 Y CA -1.717 56.104 58.100 -0.466 0.000 1.080 199 Y CB 1.302 39.763 38.460 0.001 0.000 1.190 199 Y HN 0.736 nan 8.280 nan 0.000 0.446 200 F N 3.248 122.862 119.950 -0.561 0.000 2.576 200 F HA 0.553 5.080 4.527 -0.000 0.000 0.313 200 F C -0.544 174.924 175.800 -0.554 0.000 1.078 200 F CA -0.950 56.822 58.000 -0.381 0.000 0.921 200 F CB 2.240 41.098 39.000 -0.236 0.000 1.232 200 F HN 0.380 nan 8.300 nan 0.000 0.459 201 E N 0.567 120.711 120.200 -0.094 0.000 2.238 201 E HA 0.685 5.035 4.350 -0.000 0.000 0.267 201 E C -0.989 175.630 176.600 0.031 0.000 0.887 201 E CA -0.806 55.544 56.400 -0.083 0.000 0.769 201 E CB 2.722 32.410 29.700 -0.019 0.000 1.187 201 E HN 0.595 nan 8.360 nan 0.000 0.416 202 T N 0.549 115.130 114.554 0.044 0.000 2.786 202 T HA 0.140 4.490 4.350 -0.000 0.000 0.316 202 T C -1.021 173.806 174.700 0.212 0.000 1.503 202 T CA -0.463 61.736 62.100 0.166 0.000 1.019 202 T CB 1.557 70.492 68.868 0.110 0.000 1.415 202 T HN 0.439 nan 8.240 nan 0.000 0.496 203 D N 0.283 120.829 120.400 0.243 0.000 2.417 203 D HA 0.220 4.860 4.640 -0.000 0.000 0.207 203 D C -0.285 176.180 176.300 0.275 0.000 1.075 203 D CA 0.042 54.195 54.000 0.254 0.000 0.851 203 D CB 0.486 41.378 40.800 0.153 0.000 0.976 203 D HN 0.373 nan 8.370 nan 0.000 0.505 204 D N 0.601 121.117 120.400 0.192 0.000 2.458 204 D HA 0.127 4.767 4.640 -0.000 0.000 0.258 204 D C 1.294 177.656 176.300 0.103 0.000 1.134 204 D CA -0.248 53.831 54.000 0.130 0.000 0.915 204 D CB 0.412 41.277 40.800 0.109 0.000 1.028 204 D HN 0.097 nan 8.370 nan 0.000 0.508 205 L N 1.336 122.567 121.223 0.015 0.000 2.131 205 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 205 L C 2.107 178.991 176.870 0.023 0.000 1.092 205 L CA 0.952 55.769 54.840 -0.038 0.000 0.759 205 L CB -0.292 41.621 42.059 -0.244 0.000 0.903 205 L HN 0.306 nan 8.230 nan 0.000 0.435 206 T N -0.017 114.545 114.554 0.015 0.000 2.746 206 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 206 T C 2.075 176.800 174.700 0.041 0.000 1.039 206 T CA 1.293 63.402 62.100 0.015 0.000 1.142 206 T CB -0.187 68.689 68.868 0.015 0.000 0.866 206 T HN 0.457 nan 8.240 nan 0.000 0.444 207 A N 1.116 123.990 122.820 0.091 0.000 1.883 207 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 207 A C 2.011 179.646 177.584 0.084 0.000 1.186 207 A CA 1.510 53.646 52.037 0.165 0.000 0.624 207 A CB -1.062 18.066 19.000 0.213 0.000 0.822 207 A HN 0.467 nan 8.150 nan 0.000 0.444 208 F N 1.500 121.395 119.950 -0.091 0.000 2.171 208 F HA -0.190 4.337 4.527 -0.000 0.000 0.300 208 F C 2.180 177.813 175.800 -0.279 0.000 1.090 208 F CA 1.720 59.585 58.000 -0.225 0.000 1.293 208 F CB -0.342 38.531 39.000 -0.211 0.000 1.013 208 F HN 0.463 nan 8.300 nan 0.000 0.486 209 N N 0.207 118.820 118.700 -0.144 0.000 2.039 209 N HA -0.253 4.487 4.740 -0.000 0.000 0.193 209 N C 1.629 176.980 175.510 -0.265 0.000 1.044 209 N CA 1.619 54.547 53.050 -0.203 0.000 0.847 209 N CB -0.441 37.993 38.487 -0.088 0.000 1.030 209 N HN 0.275 nan 8.380 nan 0.000 0.422 210 N N 1.368 119.963 118.700 -0.175 0.000 2.132 210 N HA -0.189 4.551 4.740 -0.000 0.000 0.191 210 N C 1.899 177.195 175.510 -0.356 0.000 1.015 210 N CA 0.869 53.830 53.050 -0.149 0.000 0.864 210 N CB -0.587 37.919 38.487 0.032 0.000 1.006 210 N HN 0.341 nan 8.380 nan 0.000 0.430 211 L N 0.998 121.773 121.223 -0.746 0.000 1.970 211 L HA -0.099 4.241 4.340 -0.000 0.000 0.212 211 L C 2.170 178.602 176.870 -0.731 0.000 1.071 211 L CA 1.658 55.801 54.840 -1.163 0.000 0.751 211 L CB -0.641 40.558 42.059 -1.433 0.000 0.889 211 L HN 0.045 nan 8.230 nan 0.000 0.432 212 M N -0.878 118.270 119.600 -0.753 0.000 2.159 212 M HA -0.183 4.297 4.480 -0.000 0.000 0.263 212 M C 2.368 178.559 176.300 -0.182 0.000 1.063 212 M CA 1.629 56.626 55.300 -0.505 0.000 1.110 212 M CB -1.112 31.118 32.600 -0.616 0.000 1.374 212 M HN 0.362 nan 8.290 nan 0.000 0.411 213 L N -0.899 120.209 121.223 -0.191 0.000 2.046 213 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 213 L C 2.534 179.362 176.870 -0.070 0.000 1.077 213 L CA 0.990 55.782 54.840 -0.079 0.000 0.747 213 L CB -0.791 41.221 42.059 -0.078 0.000 0.896 213 L HN 0.242 nan 8.230 nan 0.000 0.432 214 S N -0.049 115.576 115.700 -0.125 0.000 2.374 214 S HA -0.181 4.289 4.470 -0.000 0.000 0.227 214 S C 1.840 176.392 174.600 -0.080 0.000 1.037 214 S CA 1.349 59.493 58.200 -0.093 0.000 1.024 214 S CB -0.224 62.907 63.200 -0.114 0.000 0.861 214 S HN 0.170 nan 8.310 nan 0.000 0.456 215 L N 1.147 122.318 121.223 -0.086 0.000 2.131 215 L HA 0.208 4.548 4.340 -0.000 0.000 0.206 215 L C 2.538 179.431 176.870 0.039 0.000 1.087 215 L CA 1.239 56.070 54.840 -0.016 0.000 0.767 215 L CB -1.502 40.576 42.059 0.031 0.000 0.917 215 L HN 0.270 nan 8.230 nan 0.000 0.441 216 A N -1.018 121.861 122.820 0.098 0.000 1.948 216 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 216 A C 2.104 179.629 177.584 -0.099 0.000 1.177 216 A CA 1.675 53.690 52.037 -0.037 0.000 0.636 216 A CB -0.483 18.573 19.000 0.094 0.000 0.815 216 A HN 0.572 nan 8.150 nan 0.000 0.449 217 Q N -0.491 119.275 119.800 -0.056 0.000 2.444 217 Q HA 0.154 4.493 4.340 -0.000 0.000 0.206 217 Q C 0.361 176.323 176.000 -0.063 0.000 0.948 217 Q CA 0.384 56.151 55.803 -0.060 0.000 0.946 217 Q CB -0.033 28.681 28.738 -0.041 0.000 1.027 217 Q HN 0.698 nan 8.270 nan 0.000 0.513 218 V N -2.980 116.894 119.914 -0.067 0.000 2.975 218 V HA 0.271 4.391 4.120 -0.000 0.000 0.318 218 V C 1.026 177.081 176.094 -0.064 0.000 1.077 218 V CA -0.949 61.322 62.300 -0.047 0.000 1.000 218 V CB 1.802 33.615 31.823 -0.017 0.000 1.066 218 V HN -0.072 nan 8.190 nan 0.000 0.452 219 K N 0.274 120.661 120.400 -0.023 0.000 2.074 219 K HA -0.241 4.079 4.320 -0.000 0.000 0.209 219 K C 1.980 178.598 176.600 0.031 0.000 1.048 219 K CA 2.290 58.573 56.287 -0.006 0.000 0.926 219 K CB -0.185 32.360 32.500 0.075 0.000 0.713 219 K HN 0.965 nan 8.250 nan 0.000 0.444 220 E N 0.697 120.941 120.200 0.073 0.000 2.147 220 E HA -0.299 4.051 4.350 -0.000 0.000 0.199 220 E C 1.728 178.141 176.600 -0.311 0.000 1.005 220 E CA 1.523 57.933 56.400 0.016 0.000 0.810 220 E CB -0.243 29.403 29.700 -0.091 0.000 0.736 220 E HN 0.447 nan 8.360 nan 0.000 0.460 221 N N 0.103 118.573 118.700 -0.384 0.000 2.443 221 N HA -0.153 4.587 4.740 -0.000 0.000 0.184 221 N C 1.471 176.641 175.510 -0.567 0.000 1.037 221 N CA 0.574 53.261 53.050 -0.606 0.000 0.896 221 N CB 0.057 38.263 38.487 -0.469 0.000 0.959 221 N HN 0.098 nan 8.380 nan 0.000 0.442 222 K N -0.526 119.570 120.400 -0.506 0.000 2.442 222 K HA -0.071 4.249 4.320 -0.000 0.000 0.198 222 K C 0.359 176.524 176.600 -0.726 0.000 1.042 222 K CA 0.829 56.743 56.287 -0.621 0.000 0.958 222 K CB 0.092 32.137 32.500 -0.758 0.000 0.766 222 K HN 0.233 nan 8.250 nan 0.000 0.474 223 F N -0.634 119.114 119.950 -0.337 0.000 2.653 223 F HA 0.124 4.651 4.527 -0.000 0.000 0.304 223 F C 0.339 175.994 175.800 -0.241 0.000 1.092 223 F CA -0.540 57.319 58.000 -0.235 0.000 1.279 223 F CB 0.178 39.081 39.000 -0.160 0.000 1.044 223 F HN -0.079 nan 8.300 nan 0.000 0.564 224 H N 1.030 120.040 119.070 -0.100 0.000 2.767 224 H HA 0.210 4.766 4.556 -0.000 0.000 0.316 224 H C 1.212 176.520 175.328 -0.033 0.000 1.059 224 H CA -0.021 55.962 56.048 -0.109 0.000 1.461 224 H CB 1.811 31.378 29.762 -0.324 0.000 1.475 224 H HN 0.127 nan 8.280 nan 0.000 0.531 225 V N 1.310 121.331 119.914 0.179 0.000 3.661 225 V HA 0.338 4.458 4.120 -0.000 0.000 0.271 225 V C 0.803 176.977 176.094 0.134 0.000 1.315 225 V CA 0.156 62.533 62.300 0.129 0.000 1.072 225 V CB 0.293 32.189 31.823 0.121 0.000 0.830 225 V HN 0.469 nan 8.190 nan 0.000 0.443 226 R N -0.612 119.988 120.500 0.166 0.000 2.533 226 R HA 0.421 4.761 4.340 -0.000 0.000 0.288 226 R C -2.249 174.174 176.300 0.205 0.000 1.039 226 R CA -0.516 55.676 56.100 0.153 0.000 0.909 226 R CB 2.006 32.375 30.300 0.115 0.000 1.195 226 R HN 0.342 nan 8.270 nan 0.000 0.438 227 W N 5.119 126.365 121.300 -0.090 0.000 1.067 227 W HA 0.399 5.059 4.660 -0.000 0.000 0.313 227 W C -0.421 176.031 176.519 -0.112 0.000 0.868 227 W CA 0.565 57.800 57.345 -0.183 0.000 1.561 227 W CB 0.669 29.979 29.460 -0.251 0.000 1.608 227 W HN 0.978 nan 8.180 nan 0.000 0.485 228 G N 0.172 108.937 108.800 -0.058 0.000 2.225 228 G HA2 0.210 4.170 3.960 -0.000 0.000 0.203 228 G HA3 0.210 4.170 3.960 -0.000 0.000 0.203 228 G C 0.157 175.033 174.900 -0.041 0.000 1.335 228 G CA -0.058 44.984 45.100 -0.097 0.000 1.183 228 G HN 0.710 nan 8.290 nan 0.000 0.488 229 S N 0.701 116.381 115.700 -0.034 0.000 3.484 229 S HA -0.089 4.381 4.470 -0.000 0.000 0.384 229 S C -2.061 172.522 174.600 -0.028 0.000 0.932 229 S CA 1.309 59.500 58.200 -0.016 0.000 1.293 229 S CB -1.466 61.742 63.200 0.014 0.000 0.919 229 S HN 1.003 nan 8.310 nan 0.000 0.540 230 P HA 0.458 nan 4.420 nan 0.000 0.299 230 P C -0.538 176.693 177.300 -0.116 0.000 1.323 230 P CA -0.533 62.522 63.100 -0.074 0.000 0.896 230 P CB 1.152 32.806 31.700 -0.076 0.000 1.081 231 T N 2.123 116.606 114.554 -0.118 0.000 2.738 231 T HA 0.251 4.601 4.350 -0.000 0.000 0.293 231 T C 0.154 174.764 174.700 -0.150 0.000 0.913 231 T CA 0.617 62.628 62.100 -0.148 0.000 1.103 231 T CB -0.574 68.207 68.868 -0.145 0.000 0.880 231 T HN 0.284 nan 8.240 nan 0.000 0.526 232 T N 5.231 119.666 114.554 -0.199 0.000 2.788 232 T HA 0.475 4.825 4.350 -0.000 0.000 0.296 232 T C -0.714 173.873 174.700 -0.188 0.000 1.009 232 T CA -0.659 61.307 62.100 -0.224 0.000 0.949 232 T CB 0.620 69.251 68.868 -0.396 0.000 0.946 232 T HN 0.329 nan 8.240 nan 0.000 0.453 233 L N 3.712 124.878 121.223 -0.095 0.000 2.349 233 L HA 0.913 5.253 4.340 -0.000 0.000 0.278 233 L C -0.076 176.825 176.870 0.053 0.000 0.996 233 L CA -0.044 54.759 54.840 -0.061 0.000 0.825 233 L CB 0.890 42.886 42.059 -0.104 0.000 1.243 233 L HN 0.697 nan 8.230 nan 0.000 0.412 234 G N 2.144 111.031 108.800 0.144 0.000 3.058 234 G HA2 0.590 4.550 3.960 -0.000 0.000 0.282 234 G HA3 0.590 4.550 3.960 -0.000 0.000 0.282 234 G C -1.313 173.724 174.900 0.228 0.000 1.248 234 G CA -0.432 44.808 45.100 0.233 0.000 0.822 234 G HN 0.538 nan 8.290 nan 0.000 0.579 235 T N 0.375 115.052 114.554 0.205 0.000 2.881 235 T HA 0.540 4.890 4.350 -0.000 0.000 0.290 235 T C -0.456 174.225 174.700 -0.032 0.000 1.000 235 T CA -0.254 61.890 62.100 0.073 0.000 0.978 235 T CB 0.903 69.840 68.868 0.115 0.000 0.997 235 T HN 0.344 nan 8.240 nan 0.000 0.443 236 I N 5.611 126.045 120.570 -0.228 0.000 2.371 236 I HA 0.411 4.581 4.170 -0.000 0.000 0.290 236 I C 0.263 176.030 176.117 -0.583 0.000 1.028 236 I CA -0.367 60.811 61.300 -0.203 0.000 1.345 236 I CB 0.396 38.341 38.000 -0.093 0.000 1.407 236 I HN 0.528 nan 8.210 nan 0.000 0.501 237 H N 2.678 121.677 119.070 -0.118 0.000 2.990 237 H HA 0.238 4.794 4.556 -0.000 0.000 0.336 237 H C -0.594 174.632 175.328 -0.169 0.000 1.306 237 H CA -0.816 55.157 56.048 -0.125 0.000 1.118 237 H CB 1.921 31.611 29.762 -0.119 0.000 1.856 237 H HN 0.572 nan 8.280 nan 0.000 0.538 238 S N 1.444 117.157 115.700 0.022 0.000 2.579 238 S HA 0.056 4.526 4.470 -0.000 0.000 0.275 238 S C -1.683 172.863 174.600 -0.090 0.000 1.345 238 S CA -0.777 57.392 58.200 -0.052 0.000 1.031 238 S CB 1.254 64.435 63.200 -0.033 0.000 0.892 238 S HN 0.383 nan 8.310 nan 0.000 0.529 239 P HA -0.173 nan 4.420 nan 0.000 0.215 239 P C 1.324 178.559 177.300 -0.108 0.000 1.153 239 P CA 1.712 64.731 63.100 -0.136 0.000 0.853 239 P CB -0.170 31.491 31.700 -0.066 0.000 0.788 240 E N -0.024 120.137 120.200 -0.064 0.000 2.077 240 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 240 E C 1.557 178.106 176.600 -0.085 0.000 0.989 240 E CA 1.084 57.451 56.400 -0.055 0.000 0.800 240 E CB -1.105 28.578 29.700 -0.029 0.000 0.746 240 E HN 0.100 nan 8.360 nan 0.000 0.452 241 D N 0.932 121.276 120.400 -0.093 0.000 2.158 241 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 241 D C 2.119 178.294 176.300 -0.209 0.000 0.995 241 D CA 1.062 54.979 54.000 -0.138 0.000 0.846 241 D CB -0.162 40.566 40.800 -0.120 0.000 0.941 241 D HN 0.092 nan 8.370 nan 0.000 0.456 242 V N 1.137 120.930 119.914 -0.202 0.000 2.307 242 V HA -0.201 3.918 4.120 -0.000 0.000 0.245 242 V C 2.343 178.298 176.094 -0.231 0.000 1.045 242 V CA 0.981 63.143 62.300 -0.231 0.000 1.024 242 V CB -0.208 31.465 31.823 -0.249 0.000 0.651 242 V HN 0.204 nan 8.190 nan 0.000 0.449 243 I N -0.376 120.061 120.570 -0.222 0.000 2.394 243 I HA -0.157 4.013 4.170 -0.000 0.000 0.251 243 I C 2.390 178.458 176.117 -0.082 0.000 1.136 243 I CA 1.394 62.577 61.300 -0.194 0.000 1.425 243 I CB -1.221 36.690 38.000 -0.148 0.000 1.079 243 I HN 0.359 nan 8.210 nan 0.000 0.425 244 K N 1.107 121.459 120.400 -0.079 0.000 2.026 244 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 244 K C 2.222 178.796 176.600 -0.044 0.000 1.048 244 K CA 1.631 57.889 56.287 -0.047 0.000 0.929 244 K CB -0.108 32.354 32.500 -0.063 0.000 0.713 244 K HN 0.281 nan 8.250 nan 0.000 0.439 245 A N 1.325 124.089 122.820 -0.094 0.000 1.940 245 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 245 A C 2.002 179.582 177.584 -0.007 0.000 1.176 245 A CA 1.280 53.270 52.037 -0.078 0.000 0.631 245 A CB -0.554 18.358 19.000 -0.146 0.000 0.814 245 A HN 0.212 nan 8.150 nan 0.000 0.446 246 L N -1.072 120.151 121.223 -0.001 0.000 2.478 246 L HA -0.045 4.295 4.340 -0.000 0.000 0.223 246 L C 2.844 179.896 176.870 0.303 0.000 1.140 246 L CA 0.481 55.374 54.840 0.088 0.000 0.842 246 L CB -0.505 41.511 42.059 -0.071 0.000 0.953 246 L HN 0.439 nan 8.230 nan 0.000 0.452 247 A N 0.535 123.493 122.820 0.230 0.000 1.855 247 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 247 A C 0.971 178.611 177.584 0.094 0.000 1.191 247 A CA 1.419 53.591 52.037 0.225 0.000 0.613 247 A CB -0.361 18.698 19.000 0.099 0.000 0.829 247 A HN 0.488 nan 8.150 nan 0.000 0.442 248 D N 0.000 120.437 120.400 0.062 0.000 6.856 248 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 248 D CA 0.000 54.012 54.000 0.020 0.000 0.868 248 D CB 0.000 40.800 40.800 0.000 0.000 0.688 248 D HN 0.000 nan 8.370 nan 0.000 0.683