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 3jxy_1_A DATA FIRST_RESID 0 DATA SEQUENCE PMHPFVKALQ EHFTAHQNPE KAEPMARYMK NHFLFLGIQT PERRQLLKDI DATA SEQUENCE IQIHTLPDQK DFQIIIRELW DLPEREFQAA ALDIMQKYKK HINETHIPFL DATA SEQUENCE EELIVTKSWW DSVDSIVPTF LGDIFLKHPE LISAYIPKWI ASDNIWLQRA DATA SEQUENCE AILFQLKYKQ KMDEELLFWI IGQLHSSKEF FIQKAIGWVL REYAKTNPDV DATA SEQUENCE VWEYVQNNEL APLSKREAIK HIKQNYGINN E 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 0 P HA 0.000 nan 4.420 nan 0.000 0.216 0 P C 0.000 177.282 177.300 -0.030 0.000 1.155 0 P CA 0.000 63.054 63.100 -0.076 0.000 0.800 0 P CB 0.000 31.626 31.700 -0.123 0.000 0.726 1 M N 0.137 119.735 119.600 -0.005 0.000 2.059 1 M HA -0.051 4.353 4.480 -0.128 0.000 0.259 1 M C 0.943 177.258 176.300 0.025 0.000 1.072 1 M CA 1.700 57.002 55.300 0.002 0.000 1.117 1 M CB -0.529 32.075 32.600 0.007 0.000 1.320 1 M HN 0.462 nan 8.290 nan 0.000 0.408 2 H N 0.219 119.277 119.070 -0.020 0.000 2.964 2 H HA 0.031 4.512 4.556 -0.126 0.000 0.328 2 H C -2.005 173.323 175.328 0.000 0.000 1.030 2 H CA -0.895 55.156 56.048 0.004 0.000 1.445 2 H CB 0.688 30.467 29.762 0.029 0.000 1.449 2 H HN 0.094 nan 8.280 nan 0.000 0.581 3 P HA -0.183 nan 4.420 nan 0.000 0.218 3 P C 1.048 178.380 177.300 0.053 0.000 1.148 3 P CA 1.051 64.142 63.100 -0.015 0.000 0.822 3 P CB -0.000 31.652 31.700 -0.079 0.000 0.784 4 F N 0.036 120.125 119.950 0.232 0.000 2.146 4 F HA -0.161 4.288 4.527 -0.129 0.000 0.298 4 F C 1.967 177.733 175.800 -0.058 0.000 1.096 4 F CA 1.269 59.278 58.000 0.015 0.000 1.275 4 F CB -0.612 38.432 39.000 0.072 0.000 1.008 4 F HN -0.311 nan 8.300 nan 0.000 0.480 5 V N 0.358 120.359 119.914 0.145 0.000 2.358 5 V HA -0.264 3.780 4.120 -0.128 0.000 0.246 5 V C 2.353 178.352 176.094 -0.158 0.000 1.047 5 V CA 2.042 64.321 62.300 -0.035 0.000 1.035 5 V CB -0.688 31.141 31.823 0.010 0.000 0.658 5 V HN 0.196 nan 8.190 nan 0.000 0.452 6 K N 1.393 121.731 120.400 -0.103 0.000 2.057 6 K HA -0.091 4.152 4.320 -0.128 0.000 0.207 6 K C 2.039 178.552 176.600 -0.146 0.000 1.049 6 K CA 1.835 58.051 56.287 -0.119 0.000 0.931 6 K CB -0.766 31.689 32.500 -0.074 0.000 0.714 6 K HN 0.377 nan 8.250 nan 0.000 0.440 7 A N 0.356 123.042 122.820 -0.223 0.000 1.902 7 A HA -0.093 4.151 4.320 -0.128 0.000 0.217 7 A C 2.140 179.602 177.584 -0.203 0.000 1.181 7 A CA 1.499 53.393 52.037 -0.239 0.000 0.623 7 A CB -0.670 18.036 19.000 -0.490 0.000 0.818 7 A HN 0.335 nan 8.150 nan 0.000 0.443 8 L N -0.302 120.713 121.223 -0.348 0.000 2.056 8 L HA -0.188 4.075 4.340 -0.128 0.000 0.207 8 L C 2.614 179.337 176.870 -0.245 0.000 1.078 8 L CA 2.467 57.077 54.840 -0.384 0.000 0.749 8 L CB -0.611 41.126 42.059 -0.537 0.000 0.901 8 L HN 0.612 nan 8.230 nan 0.000 0.433 9 Q N -0.603 119.098 119.800 -0.164 0.000 2.061 9 Q HA -0.262 4.001 4.340 -0.128 0.000 0.204 9 Q C 2.034 178.120 176.000 0.144 0.000 0.984 9 Q CA 2.193 57.986 55.803 -0.016 0.000 0.846 9 Q CB -0.094 28.488 28.738 -0.260 0.000 0.902 9 Q HN 0.630 nan 8.270 nan 0.000 0.421 10 E N -0.822 119.424 120.200 0.076 0.000 2.077 10 E HA -0.235 4.039 4.350 -0.128 0.000 0.193 10 E C 2.028 178.774 176.600 0.242 0.000 0.989 10 E CA 1.225 57.702 56.400 0.128 0.000 0.800 10 E CB -0.172 29.575 29.700 0.079 0.000 0.746 10 E HN 0.430 nan 8.360 nan 0.000 0.452 11 H N -0.159 119.002 119.070 0.151 0.000 2.357 11 H HA -0.101 4.378 4.556 -0.128 0.000 0.301 11 H C 1.657 177.248 175.328 0.438 0.000 1.082 11 H CA 1.263 57.467 56.048 0.259 0.000 1.342 11 H CB -0.129 29.753 29.762 0.201 0.000 1.389 11 H HN 0.058 nan 8.280 nan 0.000 0.511 12 F N 0.339 120.366 119.950 0.127 0.000 2.102 12 F HA -0.165 4.284 4.527 -0.130 0.000 0.298 12 F C 2.708 178.542 175.800 0.056 0.000 1.105 12 F CA 1.692 59.705 58.000 0.021 0.000 1.239 12 F CB -1.183 37.804 39.000 -0.023 0.000 0.991 12 F HN 0.151 nan 8.300 nan 0.000 0.474 13 T N -0.039 114.715 114.554 0.332 0.000 2.788 13 T HA -0.150 4.124 4.350 -0.128 0.000 0.268 13 T C 2.171 176.936 174.700 0.108 0.000 1.044 13 T CA 1.267 63.488 62.100 0.202 0.000 1.139 13 T CB -0.608 68.374 68.868 0.191 0.000 0.867 13 T HN 0.255 nan 8.240 nan 0.000 0.454 14 A N 0.620 123.502 122.820 0.103 0.000 2.121 14 A HA -0.092 4.151 4.320 -0.128 0.000 0.218 14 A C 1.496 178.925 177.584 -0.259 0.000 1.154 14 A CA 0.951 52.961 52.037 -0.046 0.000 0.679 14 A CB -0.416 18.576 19.000 -0.014 0.000 0.795 14 A HN 0.622 nan 8.150 nan 0.000 0.458 15 H N -0.346 118.703 119.070 -0.034 0.000 2.512 15 H HA 0.113 4.593 4.556 -0.127 0.000 0.276 15 H C 0.115 175.396 175.328 -0.077 0.000 1.126 15 H CA -0.044 55.957 56.048 -0.080 0.000 1.060 15 H CB 0.020 29.685 29.762 -0.162 0.000 1.646 15 H HN 0.852 nan 8.280 nan 0.000 0.571 16 Q N 1.182 120.997 119.800 0.024 0.000 2.421 16 Q HA 0.060 4.323 4.340 -0.128 0.000 0.255 16 Q C -0.198 175.801 176.000 -0.002 0.000 1.013 16 Q CA -0.073 55.735 55.803 0.008 0.000 0.895 16 Q CB 1.021 29.775 28.738 0.027 0.000 1.271 16 Q HN 0.020 nan 8.270 nan 0.000 0.460 17 N N 2.244 120.941 118.700 -0.004 0.000 2.648 17 N HA 0.265 4.928 4.740 -0.128 0.000 0.261 17 N C -2.440 173.069 175.510 -0.003 0.000 1.138 17 N CA -2.112 50.933 53.050 -0.008 0.000 0.804 17 N CB 1.619 40.095 38.487 -0.019 0.000 1.237 17 N HN 0.349 nan 8.380 nan 0.000 0.532 18 P HA -0.026 nan 4.420 nan 0.000 0.220 18 P C 0.611 177.910 177.300 -0.003 0.000 1.148 18 P CA 1.108 64.213 63.100 0.008 0.000 0.803 18 P CB 0.704 32.409 31.700 0.008 0.000 0.782 19 E N -0.002 120.191 120.200 -0.010 0.000 2.051 19 E HA -0.144 4.130 4.350 -0.128 0.000 0.192 19 E C 1.873 178.455 176.600 -0.029 0.000 0.991 19 E CA 1.244 57.634 56.400 -0.017 0.000 0.799 19 E CB -0.513 29.177 29.700 -0.018 0.000 0.748 19 E HN 0.257 nan 8.360 nan 0.000 0.449 20 K N 0.072 120.451 120.400 -0.034 0.000 2.155 20 K HA 0.071 4.315 4.320 -0.128 0.000 0.203 20 K C 2.120 178.676 176.600 -0.074 0.000 1.052 20 K CA 0.761 57.014 56.287 -0.056 0.000 0.948 20 K CB -0.010 32.455 32.500 -0.058 0.000 0.728 20 K HN 0.085 nan 8.250 nan 0.000 0.448 21 A N 1.851 124.650 122.820 -0.035 0.000 1.978 21 A HA -0.241 4.002 4.320 -0.128 0.000 0.220 21 A C 2.282 179.835 177.584 -0.052 0.000 1.170 21 A CA 2.264 54.294 52.037 -0.012 0.000 0.636 21 A CB -0.767 18.271 19.000 0.063 0.000 0.810 21 A HN 0.459 nan 8.150 nan 0.000 0.448 22 E N 0.366 120.542 120.200 -0.040 0.000 2.017 22 E HA -0.141 4.132 4.350 -0.128 0.000 0.193 22 E C 0.249 176.808 176.600 -0.067 0.000 0.997 22 E CA 1.558 57.935 56.400 -0.037 0.000 0.804 22 E CB -2.361 27.325 29.700 -0.023 0.000 0.757 22 E HN 0.609 nan 8.360 nan 0.000 0.448 23 P HA -0.065 nan 4.420 nan 0.000 0.218 23 P C 1.656 178.876 177.300 -0.134 0.000 1.149 23 P CA 1.361 64.415 63.100 -0.076 0.000 0.817 23 P CB -0.188 31.468 31.700 -0.073 0.000 0.785 24 M N -0.743 118.692 119.600 -0.274 0.000 2.117 24 M HA -0.101 4.302 4.480 -0.128 0.000 0.262 24 M C 2.196 178.042 176.300 -0.757 0.000 1.065 24 M CA 2.004 56.963 55.300 -0.568 0.000 1.114 24 M CB -0.819 31.294 32.600 -0.812 0.000 1.361 24 M HN -0.093 nan 8.290 nan 0.000 0.408 25 A N 0.054 122.572 122.820 -0.504 0.000 1.930 25 A HA -0.161 4.082 4.320 -0.128 0.000 0.217 25 A C 2.144 179.717 177.584 -0.019 0.000 1.175 25 A CA 1.586 53.552 52.037 -0.118 0.000 0.627 25 A CB -0.658 18.403 19.000 0.100 0.000 0.815 25 A HN 0.441 nan 8.150 nan 0.000 0.443 26 R N -2.002 118.482 120.500 -0.027 0.000 2.120 26 R HA -0.167 4.096 4.340 -0.128 0.000 0.234 26 R C 1.973 178.334 176.300 0.102 0.000 1.123 26 R CA 1.664 57.775 56.100 0.018 0.000 0.975 26 R CB -0.431 29.879 30.300 0.016 0.000 0.866 26 R HN 0.669 nan 8.270 nan 0.000 0.446 27 Y N -0.247 120.054 120.300 0.001 0.000 2.274 27 Y HA -0.127 4.346 4.550 -0.129 0.000 0.290 27 Y C 1.148 177.226 175.900 0.298 0.000 1.145 27 Y CA 1.094 59.266 58.100 0.120 0.000 1.203 27 Y CB 0.304 38.810 38.460 0.077 0.000 0.984 27 Y HN 0.030 nan 8.280 nan 0.000 0.533 28 M N 1.053 120.805 119.600 0.252 0.000 2.631 28 M HA 0.070 4.474 4.480 -0.128 0.000 0.241 28 M C 0.053 176.370 176.300 0.028 0.000 1.255 28 M CA 0.228 55.702 55.300 0.290 0.000 0.983 28 M CB -0.310 32.522 32.600 0.387 0.000 1.580 28 M HN 0.076 nan 8.290 nan 0.000 0.464 29 K N 0.575 120.989 120.400 0.024 0.000 3.069 29 K HA -0.236 4.007 4.320 -0.128 0.000 0.267 29 K C -0.241 176.067 176.600 -0.487 0.000 1.082 29 K CA 0.691 56.878 56.287 -0.166 0.000 0.782 29 K CB -2.681 29.786 32.500 -0.055 0.000 1.230 29 K HN 0.715 nan 8.250 nan 0.000 0.488 30 N N -0.743 117.783 118.700 -0.289 0.000 2.725 30 N HA -0.216 4.447 4.740 -0.128 0.000 0.249 30 N C 0.466 175.694 175.510 -0.471 0.000 1.103 30 N CA 0.961 53.846 53.050 -0.276 0.000 0.707 30 N CB -0.632 37.728 38.487 -0.212 0.000 1.043 30 N HN 0.444 nan 8.380 nan 0.000 0.553 31 H N -1.301 117.445 119.070 -0.541 0.000 2.529 31 H HA 0.135 4.616 4.556 -0.126 0.000 0.277 31 H C 0.094 174.758 175.328 -1.108 0.000 0.999 31 H CA 0.965 56.428 56.048 -0.975 0.000 1.256 31 H CB 0.215 29.034 29.762 -1.572 0.000 1.402 31 H HN 0.267 nan 8.280 nan 0.000 0.566 32 F N -0.168 119.740 119.950 -0.069 0.000 2.588 32 F HA 0.337 4.786 4.527 -0.130 0.000 0.310 32 F C -0.092 175.707 175.800 -0.002 0.000 1.082 32 F CA -1.027 56.913 58.000 -0.100 0.000 0.929 32 F CB 1.779 40.628 39.000 -0.252 0.000 1.254 32 F HN -0.313 nan 8.300 nan 0.000 0.455 33 L N 2.067 123.373 121.223 0.138 0.000 2.452 33 L HA 0.297 4.561 4.340 -0.128 0.000 0.267 33 L C -0.946 175.960 176.870 0.060 0.000 1.188 33 L CA 0.111 55.027 54.840 0.128 0.000 0.821 33 L CB 0.401 42.502 42.059 0.070 0.000 1.102 33 L HN 0.467 nan 8.230 nan 0.000 0.470 34 F N 0.895 120.857 119.950 0.020 0.000 2.563 34 F HA 0.345 4.794 4.527 -0.130 0.000 0.316 34 F C 0.715 176.497 175.800 -0.029 0.000 1.076 34 F CA -0.593 57.395 58.000 -0.021 0.000 0.921 34 F CB 1.640 40.627 39.000 -0.022 0.000 1.209 34 F HN 0.252 nan 8.300 nan 0.000 0.462 35 L N 1.873 123.149 121.223 0.088 0.000 2.240 35 L HA 0.170 4.434 4.340 -0.128 0.000 0.211 35 L C 1.302 178.203 176.870 0.050 0.000 1.106 35 L CA 0.990 55.855 54.840 0.041 0.000 0.793 35 L CB -0.391 41.640 42.059 -0.047 0.000 0.927 35 L HN 1.014 nan 8.230 nan 0.000 0.446 36 G N 0.919 109.775 108.800 0.094 0.000 2.167 36 G HA2 -0.214 3.669 3.960 -0.128 0.000 0.194 36 G HA3 -0.214 3.669 3.960 -0.128 0.000 0.194 36 G C -0.088 174.795 174.900 -0.029 0.000 1.027 36 G CA -0.451 44.668 45.100 0.031 0.000 0.717 36 G HN 0.229 nan 8.290 nan 0.000 0.501 37 I N 0.907 121.441 120.570 -0.060 0.000 2.339 37 I HA 0.344 4.437 4.170 -0.128 0.000 0.290 37 I C 0.731 176.773 176.117 -0.125 0.000 0.994 37 I CA -0.747 60.464 61.300 -0.148 0.000 1.191 37 I CB 1.380 39.192 38.000 -0.314 0.000 1.343 37 I HN 0.137 nan 8.210 nan 0.000 0.458 38 Q N 2.941 122.677 119.800 -0.106 0.000 2.318 38 Q HA 0.227 4.491 4.340 -0.128 0.000 0.222 38 Q C 1.080 177.025 176.000 -0.091 0.000 1.003 38 Q CA -0.418 55.338 55.803 -0.078 0.000 0.936 38 Q CB 1.131 29.829 28.738 -0.067 0.000 1.204 38 Q HN 0.602 nan 8.270 nan 0.000 0.524 39 T N 1.481 116.005 114.554 -0.051 0.000 2.684 39 T HA -0.123 4.151 4.350 -0.128 0.000 0.267 39 T C -1.140 173.532 174.700 -0.046 0.000 1.036 39 T CA 1.554 63.631 62.100 -0.038 0.000 1.148 39 T CB -1.042 67.830 68.868 0.006 0.000 0.863 39 T HN 0.467 nan 8.240 nan 0.000 0.436 40 P HA -0.079 nan 4.420 nan 0.000 0.215 40 P C 1.485 178.746 177.300 -0.065 0.000 1.157 40 P CA 1.125 64.203 63.100 -0.037 0.000 0.868 40 P CB -0.011 31.670 31.700 -0.031 0.000 0.788 41 E N -0.422 119.718 120.200 -0.100 0.000 2.106 41 E HA -0.212 4.062 4.350 -0.128 0.000 0.192 41 E C 2.304 178.777 176.600 -0.211 0.000 0.984 41 E CA 0.672 56.982 56.400 -0.150 0.000 0.806 41 E CB -0.198 29.399 29.700 -0.172 0.000 0.750 41 E HN -0.055 nan 8.360 nan 0.000 0.458 42 R N 0.395 120.747 120.500 -0.247 0.000 2.091 42 R HA -0.129 4.134 4.340 -0.128 0.000 0.238 42 R C 2.345 178.564 176.300 -0.135 0.000 1.136 42 R CA 1.408 57.288 56.100 -0.366 0.000 0.959 42 R CB -0.028 30.065 30.300 -0.345 0.000 0.856 42 R HN 0.138 nan 8.270 nan 0.000 0.437 43 R N -0.168 120.305 120.500 -0.045 0.000 2.092 43 R HA -0.141 4.122 4.340 -0.128 0.000 0.231 43 R C 2.300 178.631 176.300 0.052 0.000 1.119 43 R CA 1.338 57.461 56.100 0.039 0.000 0.970 43 R CB -0.246 30.077 30.300 0.038 0.000 0.864 43 R HN 0.215 nan 8.270 nan 0.000 0.440 44 Q N 1.308 121.110 119.800 0.004 0.000 2.079 44 Q HA -0.061 4.202 4.340 -0.128 0.000 0.200 44 Q C 2.014 178.052 176.000 0.064 0.000 0.974 44 Q CA 1.391 57.206 55.803 0.019 0.000 0.840 44 Q CB -0.227 28.497 28.738 -0.023 0.000 0.898 44 Q HN 0.309 nan 8.270 nan 0.000 0.430 45 L N -0.245 120.995 121.223 0.029 0.000 2.046 45 L HA -0.163 4.101 4.340 -0.128 0.000 0.208 45 L C 2.260 179.363 176.870 0.390 0.000 1.077 45 L CA 0.827 55.766 54.840 0.165 0.000 0.747 45 L CB -0.668 41.359 42.059 -0.055 0.000 0.896 45 L HN 0.318 nan 8.230 nan 0.000 0.432 46 L N 0.468 121.909 121.223 0.364 0.000 2.017 46 L HA -0.234 4.030 4.340 -0.128 0.000 0.208 46 L C 2.557 179.560 176.870 0.222 0.000 1.073 46 L CA 1.876 56.901 54.840 0.310 0.000 0.745 46 L CB -0.652 41.591 42.059 0.307 0.000 0.894 46 L HN 0.131 nan 8.230 nan 0.000 0.432 47 K N -0.738 119.769 120.400 0.177 0.000 2.103 47 K HA -0.215 4.028 4.320 -0.128 0.000 0.207 47 K C 1.747 178.424 176.600 0.129 0.000 1.048 47 K CA 1.788 58.158 56.287 0.138 0.000 0.930 47 K CB -0.186 32.372 32.500 0.097 0.000 0.716 47 K HN 0.415 nan 8.250 nan 0.000 0.444 48 D N 0.820 121.304 120.400 0.139 0.000 2.104 48 D HA -0.182 4.381 4.640 -0.128 0.000 0.194 48 D C 1.863 178.199 176.300 0.060 0.000 0.994 48 D CA 1.044 55.100 54.000 0.094 0.000 0.830 48 D CB -0.082 40.799 40.800 0.135 0.000 0.959 48 D HN 0.220 nan 8.370 nan 0.000 0.452 49 I N 0.827 121.448 120.570 0.085 0.000 2.353 49 I HA -0.131 3.963 4.170 -0.128 0.000 0.248 49 I C 2.513 178.761 176.117 0.217 0.000 1.119 49 I CA 0.533 61.872 61.300 0.065 0.000 1.417 49 I CB -0.849 37.040 38.000 -0.185 0.000 1.078 49 I HN 0.035 nan 8.210 nan 0.000 0.421 50 I N 0.461 121.190 120.570 0.266 0.000 2.226 50 I HA -0.328 3.766 4.170 -0.128 0.000 0.245 50 I C 2.575 178.813 176.117 0.202 0.000 1.100 50 I CA 1.274 62.775 61.300 0.335 0.000 1.374 50 I CB -0.351 37.801 38.000 0.254 0.000 1.057 50 I HN 0.305 nan 8.210 nan 0.000 0.413 51 Q N 0.502 120.378 119.800 0.127 0.000 2.084 51 Q HA -0.168 4.095 4.340 -0.128 0.000 0.202 51 Q C 2.330 178.350 176.000 0.034 0.000 0.978 51 Q CA 1.496 57.340 55.803 0.068 0.000 0.844 51 Q CB -0.043 28.722 28.738 0.045 0.000 0.898 51 Q HN 0.548 nan 8.270 nan 0.000 0.426 52 I N -0.518 120.057 120.570 0.008 0.000 2.333 52 I HA -0.218 3.876 4.170 -0.128 0.000 0.246 52 I C 1.916 177.911 176.117 -0.203 0.000 1.106 52 I CA 0.980 62.194 61.300 -0.144 0.000 1.411 52 I CB -0.099 37.739 38.000 -0.270 0.000 1.082 52 I HN 0.276 nan 8.210 nan 0.000 0.420 53 H N 0.077 119.209 119.070 0.104 0.000 2.654 53 H HA 0.137 4.617 4.556 -0.128 0.000 0.264 53 H C 0.437 175.869 175.328 0.172 0.000 0.954 53 H CA 1.185 57.326 56.048 0.156 0.000 1.199 53 H CB 0.448 30.353 29.762 0.239 0.000 1.446 53 H HN 0.380 nan 8.280 nan 0.000 0.516 54 T N -0.495 114.215 114.554 0.261 0.000 0.541 54 T HA -0.222 4.052 4.350 -0.128 0.000 0.774 54 T C -0.324 174.472 174.700 0.161 0.000 0.992 54 T CA -0.187 62.016 62.100 0.172 0.000 4.077 54 T CB -0.743 68.185 68.868 0.100 0.000 2.303 54 T HN 0.138 nan 8.240 nan 0.000 0.398 55 L N 3.592 124.826 121.223 0.017 0.000 2.410 55 L HA 0.538 4.802 4.340 -0.128 0.000 0.273 55 L C -1.647 175.133 176.870 -0.150 0.000 1.152 55 L CA -0.933 53.796 54.840 -0.185 0.000 0.855 55 L CB -0.111 41.814 42.059 -0.223 0.000 1.129 55 L HN 0.731 nan 8.230 nan 0.000 0.463 56 P HA -0.013 nan 4.420 nan 0.000 0.269 56 P C -0.768 176.559 177.300 0.045 0.000 1.217 56 P CA -0.261 62.801 63.100 -0.064 0.000 0.783 56 P CB 0.328 31.928 31.700 -0.166 0.000 0.898 57 D N 1.153 121.580 120.400 0.045 0.000 2.478 57 D HA -0.098 4.465 4.640 -0.128 0.000 0.234 57 D C 1.154 177.455 176.300 0.001 0.000 1.154 57 D CA 0.244 54.261 54.000 0.028 0.000 0.874 57 D CB 0.870 41.678 40.800 0.015 0.000 1.198 57 D HN 0.398 nan 8.370 nan 0.000 0.455 58 Q N 3.089 122.859 119.800 -0.050 0.000 2.234 58 Q HA -0.249 4.015 4.340 -0.128 0.000 0.206 58 Q C 1.852 177.744 176.000 -0.180 0.000 0.980 58 Q CA 1.893 57.572 55.803 -0.207 0.000 0.869 58 Q CB -0.354 28.139 28.738 -0.410 0.000 0.912 58 Q HN 0.567 nan 8.270 nan 0.000 0.436 59 K N -0.072 120.264 120.400 -0.105 0.000 2.281 59 K HA -0.184 4.059 4.320 -0.128 0.000 0.203 59 K C 0.398 176.938 176.600 -0.101 0.000 1.046 59 K CA 1.647 57.884 56.287 -0.084 0.000 0.938 59 K CB -0.020 32.452 32.500 -0.046 0.000 0.737 59 K HN 0.172 nan 8.250 nan 0.000 0.458 60 D N -0.032 120.302 120.400 -0.110 0.000 2.349 60 D HA 0.019 4.582 4.640 -0.128 0.000 0.214 60 D C 1.115 177.267 176.300 -0.247 0.000 1.063 60 D CA -0.136 53.790 54.000 -0.123 0.000 0.847 60 D CB -0.038 40.741 40.800 -0.034 0.000 0.933 60 D HN 0.188 nan 8.370 nan 0.000 0.513 61 F N 2.298 121.920 119.950 -0.546 0.000 2.043 61 F HA -0.267 4.180 4.527 -0.133 0.000 0.297 61 F C 1.940 177.452 175.800 -0.480 0.000 1.121 61 F CA 1.855 59.362 58.000 -0.821 0.000 1.199 61 F CB -0.514 37.746 39.000 -1.233 0.000 0.968 61 F HN -0.173 nan 8.300 nan 0.000 0.478 62 Q N 0.647 119.813 119.800 -1.056 0.000 2.124 62 Q HA -0.100 4.163 4.340 -0.128 0.000 0.202 62 Q C 2.320 178.083 176.000 -0.395 0.000 0.977 62 Q CA 2.232 57.417 55.803 -1.029 0.000 0.850 62 Q CB -0.437 27.684 28.738 -1.028 0.000 0.901 62 Q HN 0.593 nan 8.270 nan 0.000 0.429 63 I N -0.105 120.292 120.570 -0.288 0.000 2.179 63 I HA -0.281 3.812 4.170 -0.128 0.000 0.242 63 I C 1.948 178.000 176.117 -0.109 0.000 1.088 63 I CA 1.183 62.399 61.300 -0.140 0.000 1.357 63 I CB -0.244 37.706 38.000 -0.085 0.000 1.051 63 I HN 0.195 nan 8.210 nan 0.000 0.409 64 I N 0.270 120.742 120.570 -0.163 0.000 2.226 64 I HA -0.277 3.817 4.170 -0.128 0.000 0.245 64 I C 2.347 178.464 176.117 -0.001 0.000 1.100 64 I CA 1.041 62.276 61.300 -0.108 0.000 1.374 64 I CB -0.228 37.676 38.000 -0.161 0.000 1.057 64 I HN 0.162 nan 8.210 nan 0.000 0.413 65 I N 0.784 121.342 120.570 -0.020 0.000 2.179 65 I HA -0.248 3.845 4.170 -0.128 0.000 0.242 65 I C 2.633 178.794 176.117 0.074 0.000 1.088 65 I CA 1.647 62.981 61.300 0.057 0.000 1.357 65 I CB -1.341 36.665 38.000 0.010 0.000 1.051 65 I HN 0.267 nan 8.210 nan 0.000 0.409 66 R N 0.556 121.062 120.500 0.010 0.000 2.092 66 R HA -0.143 4.120 4.340 -0.128 0.000 0.231 66 R C 2.088 178.438 176.300 0.083 0.000 1.119 66 R CA 1.114 57.230 56.100 0.027 0.000 0.970 66 R CB -0.289 30.007 30.300 -0.006 0.000 0.864 66 R HN 0.515 nan 8.270 nan 0.000 0.440 67 E N 0.850 121.075 120.200 0.042 0.000 2.106 67 E HA -0.144 4.130 4.350 -0.128 0.000 0.192 67 E C 2.083 178.690 176.600 0.011 0.000 0.984 67 E CA 0.896 57.307 56.400 0.018 0.000 0.806 67 E CB -0.073 29.627 29.700 -0.000 0.000 0.750 67 E HN 0.276 nan 8.360 nan 0.000 0.458 68 L N -0.018 121.243 121.223 0.062 0.000 2.093 68 L HA -0.121 4.143 4.340 -0.128 0.000 0.208 68 L C 2.376 179.319 176.870 0.123 0.000 1.085 68 L CA 0.760 55.642 54.840 0.070 0.000 0.755 68 L CB -0.320 41.840 42.059 0.168 0.000 0.904 68 L HN 0.357 nan 8.230 nan 0.000 0.435 69 W N 1.050 122.319 121.300 -0.052 0.000 2.374 69 W HA -0.195 4.384 4.660 -0.134 0.000 0.288 69 W C 1.586 178.068 176.519 -0.062 0.000 1.218 69 W CA 1.234 58.537 57.345 -0.070 0.000 1.245 69 W CB 0.080 29.478 29.460 -0.103 0.000 1.126 69 W HN 0.266 nan 8.180 nan 0.000 0.545 70 D N 0.341 120.806 120.400 0.108 0.000 2.347 70 D HA 0.057 4.620 4.640 -0.128 0.000 0.213 70 D C 0.773 177.050 176.300 -0.039 0.000 0.985 70 D CA 0.623 54.641 54.000 0.030 0.000 0.879 70 D CB -0.128 40.688 40.800 0.027 0.000 0.919 70 D HN 0.046 nan 8.370 nan 0.000 0.526 71 L N 0.955 122.127 121.223 -0.084 0.000 2.417 71 L HA 0.133 4.397 4.340 -0.128 0.000 0.268 71 L C -1.140 175.711 176.870 -0.031 0.000 1.158 71 L CA -1.474 53.290 54.840 -0.126 0.000 0.819 71 L CB 0.775 42.609 42.059 -0.374 0.000 1.112 71 L HN -0.215 nan 8.230 nan 0.000 0.458 72 P HA -0.059 nan 4.420 nan 0.000 0.216 72 P C -0.366 176.951 177.300 0.028 0.000 1.153 72 P CA 0.886 64.001 63.100 0.026 0.000 0.844 72 P CB 0.278 31.999 31.700 0.036 0.000 0.787 73 E N -0.689 119.587 120.200 0.127 0.000 2.338 73 E HA 0.121 4.394 4.350 -0.128 0.000 0.272 73 E C 1.136 177.573 176.600 -0.272 0.000 1.029 73 E CA -0.202 56.173 56.400 -0.040 0.000 0.872 73 E CB 0.376 30.083 29.700 0.011 0.000 1.015 73 E HN -0.210 nan 8.360 nan 0.000 0.417 74 R N 2.221 122.314 120.500 -0.679 0.000 2.152 74 R HA -0.144 4.120 4.340 -0.128 0.000 0.232 74 R C 0.865 176.777 176.300 -0.645 0.000 1.117 74 R CA 1.439 56.986 56.100 -0.923 0.000 0.981 74 R CB -0.089 29.256 30.300 -1.592 0.000 0.870 74 R HN 0.563 nan 8.270 nan 0.000 0.451 75 E N -0.943 118.922 120.200 -0.557 0.000 2.209 75 E HA -0.158 4.115 4.350 -0.128 0.000 0.196 75 E C 1.395 177.857 176.600 -0.231 0.000 0.993 75 E CA 1.346 57.519 56.400 -0.377 0.000 0.819 75 E CB -0.240 29.199 29.700 -0.436 0.000 0.745 75 E HN 0.334 nan 8.360 nan 0.000 0.477 76 F N 0.375 120.297 119.950 -0.047 0.000 2.259 76 F HA -0.066 4.384 4.527 -0.129 0.000 0.298 76 F C 2.143 177.876 175.800 -0.111 0.000 1.088 76 F CA 0.807 58.785 58.000 -0.035 0.000 1.358 76 F CB -0.320 38.627 39.000 -0.089 0.000 1.040 76 F HN -0.041 nan 8.300 nan 0.000 0.505 77 Q N 0.215 119.899 119.800 -0.194 0.000 2.123 77 Q HA -0.016 4.247 4.340 -0.128 0.000 0.199 77 Q C 2.480 178.393 176.000 -0.145 0.000 0.966 77 Q CA 1.418 56.959 55.803 -0.436 0.000 0.845 77 Q CB -0.641 27.411 28.738 -1.144 0.000 0.907 77 Q HN 0.347 nan 8.270 nan 0.000 0.439 78 A N 0.787 123.522 122.820 -0.142 0.000 1.902 78 A HA -0.140 4.104 4.320 -0.128 0.000 0.217 78 A C 2.262 179.916 177.584 0.117 0.000 1.181 78 A CA 1.753 53.783 52.037 -0.012 0.000 0.623 78 A CB -1.021 17.950 19.000 -0.049 0.000 0.818 78 A HN 0.384 nan 8.150 nan 0.000 0.443 79 A N -0.223 122.698 122.820 0.169 0.000 1.933 79 A HA 0.182 4.425 4.320 -0.128 0.000 0.218 79 A C 2.487 180.231 177.584 0.266 0.000 1.175 79 A CA 1.974 54.170 52.037 0.265 0.000 0.628 79 A CB -0.975 18.247 19.000 0.370 0.000 0.814 79 A HN 1.077 nan 8.150 nan 0.000 0.444 80 A N -0.152 122.834 122.820 0.276 0.000 1.908 80 A HA -0.084 4.160 4.320 -0.128 0.000 0.218 80 A C 2.149 179.922 177.584 0.314 0.000 1.181 80 A CA 1.589 53.822 52.037 0.328 0.000 0.627 80 A CB -0.587 18.692 19.000 0.466 0.000 0.818 80 A HN 0.487 nan 8.150 nan 0.000 0.445 81 L N -0.685 120.724 121.223 0.311 0.000 2.093 81 L HA -0.152 4.112 4.340 -0.128 0.000 0.208 81 L C 2.045 179.091 176.870 0.293 0.000 1.085 81 L CA 1.181 56.191 54.840 0.285 0.000 0.755 81 L CB -0.633 41.600 42.059 0.291 0.000 0.904 81 L HN 0.282 nan 8.230 nan 0.000 0.435 82 D N 0.487 121.037 120.400 0.250 0.000 2.123 82 D HA -0.173 4.390 4.640 -0.128 0.000 0.196 82 D C 2.260 178.694 176.300 0.222 0.000 0.992 82 D CA 1.411 55.544 54.000 0.222 0.000 0.833 82 D CB -0.079 40.839 40.800 0.196 0.000 0.954 82 D HN 0.322 nan 8.370 nan 0.000 0.455 83 I N 0.340 121.061 120.570 0.251 0.000 2.252 83 I HA -0.229 3.865 4.170 -0.128 0.000 0.245 83 I C 2.488 178.788 176.117 0.305 0.000 1.102 83 I CA 0.686 62.138 61.300 0.253 0.000 1.385 83 I CB -0.152 38.041 38.000 0.322 0.000 1.064 83 I HN -0.061 nan 8.210 nan 0.000 0.414 84 M N -0.201 119.603 119.600 0.340 0.000 2.108 84 M HA -0.279 4.125 4.480 -0.128 0.000 0.261 84 M C 2.385 178.875 176.300 0.317 0.000 1.066 84 M CA 1.769 57.258 55.300 0.316 0.000 1.107 84 M CB -0.391 32.234 32.600 0.041 0.000 1.356 84 M HN 0.157 nan 8.290 nan 0.000 0.406 85 Q N 1.031 121.078 119.800 0.412 0.000 2.181 85 Q HA -0.147 4.116 4.340 -0.128 0.000 0.205 85 Q C 1.529 177.597 176.000 0.114 0.000 0.980 85 Q CA 1.747 57.748 55.803 0.330 0.000 0.862 85 Q CB -0.113 28.766 28.738 0.236 0.000 0.905 85 Q HN 0.404 nan 8.270 nan 0.000 0.429 86 K N -1.254 119.158 120.400 0.021 0.000 2.288 86 K HA -0.108 4.136 4.320 -0.128 0.000 0.201 86 K C 0.741 177.161 176.600 -0.300 0.000 1.048 86 K CA 0.896 57.084 56.287 -0.164 0.000 0.956 86 K CB 0.081 32.424 32.500 -0.261 0.000 0.746 86 K HN 0.332 nan 8.250 nan 0.000 0.461 87 Y N 0.145 120.361 120.300 -0.139 0.000 2.524 87 Y HA 0.069 4.540 4.550 -0.130 0.000 0.266 87 Y C 1.724 177.500 175.900 -0.206 0.000 1.180 87 Y CA -0.389 57.550 58.100 -0.268 0.000 1.244 87 Y CB 0.424 38.334 38.460 -0.917 0.000 1.125 87 Y HN -0.134 nan 8.280 nan 0.000 0.524 88 K N 1.705 122.121 120.400 0.026 0.000 2.089 88 K HA -0.232 4.011 4.320 -0.128 0.000 0.210 88 K C 1.350 177.928 176.600 -0.035 0.000 1.048 88 K CA 1.824 58.143 56.287 0.053 0.000 0.926 88 K CB -0.065 32.458 32.500 0.039 0.000 0.714 88 K HN 0.180 nan 8.250 nan 0.000 0.448 89 K N -0.659 119.662 120.400 -0.133 0.000 2.555 89 K HA -0.053 4.191 4.320 -0.128 0.000 0.193 89 K C 1.018 177.403 176.600 -0.358 0.000 1.032 89 K CA 0.650 56.789 56.287 -0.246 0.000 1.004 89 K CB -0.006 32.309 32.500 -0.309 0.000 0.804 89 K HN 0.394 nan 8.250 nan 0.000 0.496 90 H N -0.496 118.533 119.070 -0.068 0.000 2.652 90 H HA 0.200 4.679 4.556 -0.128 0.000 0.274 90 H C 0.366 175.650 175.328 -0.073 0.000 1.021 90 H CA 0.006 56.017 56.048 -0.061 0.000 1.187 90 H CB 0.615 30.317 29.762 -0.101 0.000 1.505 90 H HN 0.038 nan 8.280 nan 0.000 0.530 91 I N 3.088 123.626 120.570 -0.053 0.000 2.365 91 I HA 0.053 4.146 4.170 -0.128 0.000 0.291 91 I C 0.163 176.352 176.117 0.119 0.000 1.004 91 I CA -0.280 60.927 61.300 -0.154 0.000 1.311 91 I CB 1.065 39.004 38.000 -0.102 0.000 1.401 91 I HN 0.271 nan 8.210 nan 0.000 0.491 92 N N 3.398 122.321 118.700 0.371 0.000 3.418 92 N HA 0.165 4.828 4.740 -0.128 0.000 0.316 92 N C 0.437 176.039 175.510 0.153 0.000 1.601 92 N CA -0.814 52.378 53.050 0.236 0.000 0.805 92 N CB 0.197 38.791 38.487 0.177 0.000 1.873 92 N HN 0.471 nan 8.380 nan 0.000 0.615 93 E N -0.382 119.786 120.200 -0.052 0.000 2.204 93 E HA -0.212 4.061 4.350 -0.128 0.000 0.195 93 E C 1.014 177.547 176.600 -0.111 0.000 0.990 93 E CA 2.156 58.444 56.400 -0.187 0.000 0.821 93 E CB -1.079 28.322 29.700 -0.500 0.000 0.750 93 E HN 0.797 nan 8.360 nan 0.000 0.477 94 T N -1.456 113.029 114.554 -0.114 0.000 3.051 94 T HA -0.099 4.175 4.350 -0.128 0.000 0.269 94 T C 1.351 175.913 174.700 -0.230 0.000 1.127 94 T CA 0.911 62.905 62.100 -0.176 0.000 1.107 94 T CB -0.571 68.151 68.868 -0.243 0.000 0.898 94 T HN 0.300 nan 8.240 nan 0.000 0.517 95 H N 0.050 119.111 119.070 -0.015 0.000 2.539 95 H HA 0.345 4.823 4.556 -0.130 0.000 0.269 95 H C 1.839 177.196 175.328 0.048 0.000 0.980 95 H CA 0.081 56.151 56.048 0.037 0.000 1.152 95 H CB 0.059 29.867 29.762 0.077 0.000 1.407 95 H HN 0.435 nan 8.280 nan 0.000 0.564 96 I N 1.356 121.939 120.570 0.023 0.000 2.163 96 I HA -0.194 3.899 4.170 -0.128 0.000 0.243 96 I C -0.510 175.611 176.117 0.007 0.000 1.085 96 I CA 1.223 62.460 61.300 -0.105 0.000 1.347 96 I CB -1.257 36.464 38.000 -0.464 0.000 1.044 96 I HN 0.151 nan 8.210 nan 0.000 0.408 97 P HA -0.210 nan 4.420 nan 0.000 0.216 97 P C 1.737 179.089 177.300 0.086 0.000 1.150 97 P CA 1.406 64.589 63.100 0.138 0.000 0.837 97 P CB -0.136 31.652 31.700 0.145 0.000 0.786 98 F N 0.278 120.195 119.950 -0.055 0.000 2.126 98 F HA -0.178 4.272 4.527 -0.128 0.000 0.299 98 F C 1.854 177.549 175.800 -0.175 0.000 1.096 98 F CA 1.536 59.464 58.000 -0.120 0.000 1.255 98 F CB -0.888 38.051 39.000 -0.102 0.000 0.997 98 F HN -0.244 nan 8.300 nan 0.000 0.479 99 L N -0.053 121.081 121.223 -0.149 0.000 2.109 99 L HA -0.148 4.115 4.340 -0.128 0.000 0.207 99 L C 2.396 179.100 176.870 -0.276 0.000 1.086 99 L CA 1.342 56.009 54.840 -0.289 0.000 0.760 99 L CB -0.792 41.213 42.059 -0.089 0.000 0.910 99 L HN 0.146 nan 8.230 nan 0.000 0.437 100 E N -0.081 120.035 120.200 -0.141 0.000 2.058 100 E HA -0.242 4.031 4.350 -0.128 0.000 0.194 100 E C 2.145 178.641 176.600 -0.172 0.000 0.997 100 E CA 1.097 57.425 56.400 -0.120 0.000 0.801 100 E CB -0.002 29.741 29.700 0.072 0.000 0.746 100 E HN 0.354 nan 8.360 nan 0.000 0.450 101 E N 0.602 120.679 120.200 -0.205 0.000 2.110 101 E HA -0.156 4.117 4.350 -0.128 0.000 0.193 101 E C 2.221 178.614 176.600 -0.344 0.000 0.988 101 E CA 0.681 56.944 56.400 -0.228 0.000 0.804 101 E CB -0.107 29.453 29.700 -0.232 0.000 0.745 101 E HN 0.317 nan 8.360 nan 0.000 0.458 102 L N 0.230 121.100 121.223 -0.589 0.000 2.083 102 L HA -0.150 4.114 4.340 -0.128 0.000 0.209 102 L C 2.522 179.229 176.870 -0.273 0.000 1.083 102 L CA 0.776 55.153 54.840 -0.773 0.000 0.752 102 L CB -0.374 40.989 42.059 -1.160 0.000 0.899 102 L HN 0.109 nan 8.230 nan 0.000 0.433 103 I N -0.062 120.375 120.570 -0.221 0.000 2.226 103 I HA -0.215 3.878 4.170 -0.128 0.000 0.245 103 I C 2.039 178.136 176.117 -0.034 0.000 1.100 103 I CA 1.348 62.585 61.300 -0.106 0.000 1.374 103 I CB -0.111 37.791 38.000 -0.163 0.000 1.057 103 I HN 0.200 nan 8.210 nan 0.000 0.413 104 V N -2.171 117.726 119.914 -0.028 0.000 3.596 104 V HA 0.177 4.220 4.120 -0.128 0.000 0.289 104 V C 0.596 176.733 176.094 0.070 0.000 1.336 104 V CA 0.073 62.400 62.300 0.045 0.000 1.137 104 V CB -1.246 30.602 31.823 0.041 0.000 0.966 104 V HN 0.393 nan 8.190 nan 0.000 0.428 105 T N -2.218 112.399 114.554 0.106 0.000 2.863 105 T HA 0.543 4.816 4.350 -0.128 0.000 0.285 105 T C -0.092 174.769 174.700 0.267 0.000 1.009 105 T CA -0.619 61.592 62.100 0.186 0.000 0.989 105 T CB 1.785 70.776 68.868 0.206 0.000 1.004 105 T HN 0.108 nan 8.240 nan 0.000 0.455 106 K N 0.797 121.276 120.400 0.133 0.000 3.156 106 K HA -0.127 4.116 4.320 -0.128 0.000 0.266 106 K C -0.182 176.446 176.600 0.046 0.000 0.966 106 K CA 0.445 56.772 56.287 0.066 0.000 0.719 106 K CB -2.471 29.845 32.500 -0.307 0.000 1.333 106 K HN 0.807 nan 8.250 nan 0.000 0.468 107 S N 0.142 115.839 115.700 -0.004 0.000 2.528 107 S HA 0.540 4.933 4.470 -0.128 0.000 0.277 107 S C 0.109 174.501 174.600 -0.346 0.000 1.297 107 S CA -0.490 57.513 58.200 -0.328 0.000 1.052 107 S CB 1.185 64.069 63.200 -0.527 0.000 0.917 107 S HN 0.444 nan 8.310 nan 0.000 0.492 108 W N 3.195 123.903 121.300 -0.987 0.000 2.895 108 W HA 0.176 4.767 4.660 -0.115 0.000 0.377 108 W C -0.269 175.600 176.519 -1.084 0.000 1.191 108 W CA -1.062 55.651 57.345 -1.054 0.000 1.179 108 W CB 0.662 29.932 29.460 -0.316 0.000 1.469 108 W HN 0.813 nan 8.180 nan 0.000 0.577 109 W N 1.522 122.215 121.300 -1.012 0.000 2.402 109 W HA -0.138 4.436 4.660 -0.143 0.000 0.286 109 W C 1.488 177.950 176.519 -0.095 0.000 1.221 109 W CA 1.794 58.870 57.345 -0.448 0.000 1.257 109 W CB -1.100 28.189 29.460 -0.285 0.000 1.120 109 W HN 0.290 nan 8.180 nan 0.000 0.551 110 D N 2.148 122.121 120.400 -0.712 0.000 2.097 110 D HA -0.235 4.329 4.640 -0.128 0.000 0.197 110 D C 2.133 178.353 176.300 -0.132 0.000 0.984 110 D CA 2.558 56.273 54.000 -0.475 0.000 0.826 110 D CB -1.051 39.307 40.800 -0.736 0.000 0.973 110 D HN 0.285 nan 8.370 nan 0.000 0.460 111 S N 0.637 116.216 115.700 -0.201 0.000 2.371 111 S HA -0.086 4.308 4.470 -0.128 0.000 0.224 111 S C 2.382 177.011 174.600 0.048 0.000 1.029 111 S CA 1.038 59.207 58.200 -0.050 0.000 0.978 111 S CB -0.905 62.242 63.200 -0.088 0.000 0.833 111 S HN 0.176 nan 8.310 nan 0.000 0.466 112 V N 3.069 122.961 119.914 -0.037 0.000 2.343 112 V HA -0.161 3.883 4.120 -0.128 0.000 0.247 112 V C 2.310 178.505 176.094 0.168 0.000 1.051 112 V CA 2.202 64.531 62.300 0.048 0.000 1.036 112 V CB -0.940 30.905 31.823 0.037 0.000 0.654 112 V HN 0.405 nan 8.190 nan 0.000 0.451 113 D N -0.076 120.469 120.400 0.242 0.000 2.218 113 D HA -0.096 4.467 4.640 -0.128 0.000 0.204 113 D C 2.327 178.795 176.300 0.280 0.000 0.976 113 D CA 1.366 55.563 54.000 0.329 0.000 0.853 113 D CB -0.124 40.980 40.800 0.505 0.000 0.939 113 D HN 0.371 nan 8.370 nan 0.000 0.481 114 S N -0.475 115.375 115.700 0.249 0.000 2.527 114 S HA 0.130 4.523 4.470 -0.128 0.000 0.222 114 S C 1.926 176.731 174.600 0.341 0.000 0.985 114 S CA 0.036 58.396 58.200 0.268 0.000 0.921 114 S CB 0.400 63.746 63.200 0.244 0.000 0.772 114 S HN 0.252 nan 8.310 nan 0.000 0.529 115 I N -0.061 120.680 120.570 0.286 0.000 2.927 115 I HA 0.008 4.102 4.170 -0.128 0.000 0.268 115 I C 1.903 178.209 176.117 0.314 0.000 1.153 115 I CA 0.465 61.956 61.300 0.319 0.000 1.459 115 I CB -0.048 38.015 38.000 0.105 0.000 1.149 115 I HN 0.102 nan 8.210 nan 0.000 0.443 116 V N 1.941 121.989 119.914 0.223 0.000 2.256 116 V HA -0.047 3.997 4.120 -0.128 0.000 0.240 116 V C -0.671 175.556 176.094 0.222 0.000 1.036 116 V CA 1.762 64.189 62.300 0.212 0.000 1.008 116 V CB -1.779 30.149 31.823 0.176 0.000 0.648 116 V HN 0.262 nan 8.190 nan 0.000 0.453 117 P HA -0.062 nan 4.420 nan 0.000 0.226 117 P C 1.419 178.787 177.300 0.113 0.000 1.153 117 P CA 1.738 64.891 63.100 0.088 0.000 0.777 117 P CB -0.198 31.494 31.700 -0.014 0.000 0.794 118 T N -3.662 110.943 114.554 0.086 0.000 3.115 118 T HA 0.062 4.336 4.350 -0.128 0.000 0.235 118 T C 1.650 176.314 174.700 -0.060 0.000 0.999 118 T CA 0.410 62.476 62.100 -0.056 0.000 1.276 118 T CB -1.229 67.493 68.868 -0.243 0.000 0.967 118 T HN -0.145 nan 8.240 nan 0.000 0.420 119 F N 1.689 121.701 119.950 0.102 0.000 2.075 119 F HA 0.235 4.679 4.527 -0.139 0.000 0.297 119 F C 2.427 178.264 175.800 0.061 0.000 1.113 119 F CA 0.923 58.969 58.000 0.076 0.000 1.218 119 F CB -0.727 38.315 39.000 0.069 0.000 0.984 119 F HN 0.044 nan 8.300 nan 0.000 0.472 120 L N -0.583 120.801 121.223 0.269 0.000 2.109 120 L HA -0.068 4.195 4.340 -0.128 0.000 0.207 120 L C 2.773 179.798 176.870 0.259 0.000 1.086 120 L CA 1.179 56.106 54.840 0.146 0.000 0.760 120 L CB -1.332 40.868 42.059 0.235 0.000 0.910 120 L HN 0.267 nan 8.230 nan 0.000 0.437 121 G N -0.163 108.866 108.800 0.382 0.000 2.476 121 G HA2 -0.296 3.587 3.960 -0.128 0.000 0.218 121 G HA3 -0.296 3.587 3.960 -0.128 0.000 0.218 121 G C 1.137 176.312 174.900 0.459 0.000 1.164 121 G CA 1.096 46.523 45.100 0.545 0.000 0.768 121 G HN 0.291 nan 8.290 nan 0.000 0.560 122 D N 0.434 120.973 120.400 0.231 0.000 2.117 122 D HA -0.045 4.519 4.640 -0.128 0.000 0.198 122 D C 2.569 178.937 176.300 0.113 0.000 0.982 122 D CA 0.405 54.480 54.000 0.124 0.000 0.828 122 D CB -0.192 40.639 40.800 0.051 0.000 0.967 122 D HN 0.382 nan 8.370 nan 0.000 0.464 123 I N 0.031 120.653 120.570 0.086 0.000 2.179 123 I HA -0.265 3.828 4.170 -0.128 0.000 0.242 123 I C 1.874 178.053 176.117 0.104 0.000 1.088 123 I CA 0.862 62.186 61.300 0.041 0.000 1.357 123 I CB -0.182 37.710 38.000 -0.180 0.000 1.051 123 I HN -0.096 nan 8.210 nan 0.000 0.409 124 F N -0.151 119.941 119.950 0.237 0.000 2.502 124 F HA -0.106 4.315 4.527 -0.177 0.000 0.298 124 F C 2.059 177.996 175.800 0.228 0.000 1.111 124 F CA 0.645 58.789 58.000 0.240 0.000 1.445 124 F CB -0.629 38.513 39.000 0.236 0.000 1.081 124 F HN 0.019 nan 8.300 nan 0.000 0.558 125 L N 0.408 121.807 121.223 0.293 0.000 2.109 125 L HA -0.114 4.149 4.340 -0.128 0.000 0.207 125 L C 2.320 179.157 176.870 -0.054 0.000 1.086 125 L CA 1.763 56.590 54.840 -0.023 0.000 0.760 125 L CB -0.678 41.251 42.059 -0.216 0.000 0.910 125 L HN 0.039 nan 8.230 nan 0.000 0.437 126 K N -1.829 118.522 120.400 -0.082 0.000 2.243 126 K HA -0.037 4.207 4.320 -0.128 0.000 0.201 126 K C -0.015 176.290 176.600 -0.493 0.000 1.051 126 K CA 0.712 56.809 56.287 -0.317 0.000 0.970 126 K CB 0.123 32.370 32.500 -0.421 0.000 0.755 126 K HN 0.414 nan 8.250 nan 0.000 0.465 127 H N -0.165 118.969 119.070 0.106 0.000 2.379 127 H HA 0.184 4.660 4.556 -0.133 0.000 0.229 127 H C -2.321 173.130 175.328 0.206 0.000 1.423 127 H CA -1.795 54.329 56.048 0.128 0.000 1.375 127 H CB 1.436 31.266 29.762 0.112 0.000 1.592 127 H HN 0.150 nan 8.280 nan 0.000 0.507 128 P HA -0.166 nan 4.420 nan 0.000 0.222 128 P C 1.727 179.106 177.300 0.133 0.000 1.147 128 P CA 0.997 64.213 63.100 0.193 0.000 0.790 128 P CB 0.390 32.157 31.700 0.112 0.000 0.780 129 E N 0.459 120.737 120.200 0.131 0.000 2.409 129 E HA -0.111 4.162 4.350 -0.128 0.000 0.198 129 E C 1.485 178.135 176.600 0.083 0.000 1.024 129 E CA 0.862 57.309 56.400 0.078 0.000 0.861 129 E CB -0.992 28.751 29.700 0.071 0.000 0.788 129 E HN 0.317 nan 8.360 nan 0.000 0.521 130 L N 0.351 121.681 121.223 0.180 0.000 2.529 130 L HA 0.164 4.428 4.340 -0.128 0.000 0.223 130 L C 2.406 179.367 176.870 0.151 0.000 1.113 130 L CA -0.064 54.914 54.840 0.232 0.000 0.861 130 L CB -0.222 42.069 42.059 0.387 0.000 1.012 130 L HN -0.003 nan 8.230 nan 0.000 0.461 131 I N 0.370 120.875 120.570 -0.108 0.000 2.151 131 I HA -0.335 3.758 4.170 -0.128 0.000 0.243 131 I C 2.604 178.486 176.117 -0.393 0.000 1.080 131 I CA 1.953 62.898 61.300 -0.591 0.000 1.339 131 I CB -0.233 37.475 38.000 -0.487 0.000 1.039 131 I HN 0.354 nan 8.210 nan 0.000 0.409 132 S N 0.771 116.332 115.700 -0.233 0.000 2.555 132 S HA 0.078 4.472 4.470 -0.128 0.000 0.230 132 S C 1.852 176.312 174.600 -0.233 0.000 0.978 132 S CA 0.520 58.585 58.200 -0.225 0.000 0.934 132 S CB -0.189 62.900 63.200 -0.185 0.000 0.766 132 S HN 0.395 nan 8.310 nan 0.000 0.533 133 A N -0.338 122.338 122.820 -0.240 0.000 2.169 133 A HA 0.368 4.611 4.320 -0.128 0.000 0.212 133 A C 1.352 178.508 177.584 -0.714 0.000 1.153 133 A CA 0.353 52.144 52.037 -0.410 0.000 0.756 133 A CB -0.339 18.417 19.000 -0.407 0.000 0.813 133 A HN 0.628 nan 8.150 nan 0.000 0.471 134 Y N -2.758 117.287 120.300 -0.425 0.000 2.723 134 Y HA 0.233 4.710 4.550 -0.122 0.000 0.272 134 Y C 1.760 177.040 175.900 -1.033 0.000 1.142 134 Y CA -0.333 57.310 58.100 -0.761 0.000 1.217 134 Y CB 0.017 37.904 38.460 -0.956 0.000 1.391 134 Y HN 0.132 nan 8.280 nan 0.000 0.479 135 I N 1.375 121.535 120.570 -0.683 0.000 2.163 135 I HA -0.151 3.942 4.170 -0.128 0.000 0.243 135 I C -0.908 175.178 176.117 -0.052 0.000 1.085 135 I CA 1.477 62.538 61.300 -0.398 0.000 1.347 135 I CB -1.524 36.336 38.000 -0.232 0.000 1.044 135 I HN 0.073 nan 8.210 nan 0.000 0.408 136 P HA -0.211 nan 4.420 nan 0.000 0.215 136 P C 1.698 179.057 177.300 0.097 0.000 1.153 136 P CA 1.504 64.668 63.100 0.106 0.000 0.853 136 P CB -0.078 31.642 31.700 0.033 0.000 0.788 137 K N -1.208 119.205 120.400 0.021 0.000 2.057 137 K HA -0.163 4.080 4.320 -0.128 0.000 0.207 137 K C 1.850 178.619 176.600 0.281 0.000 1.049 137 K CA 1.423 57.775 56.287 0.108 0.000 0.931 137 K CB -0.469 32.074 32.500 0.072 0.000 0.714 137 K HN 0.026 nan 8.250 nan 0.000 0.440 138 W N 1.256 122.621 121.300 0.109 0.000 2.358 138 W HA -0.093 4.455 4.660 -0.187 0.000 0.303 138 W C 1.963 178.533 176.519 0.085 0.000 1.208 138 W CA 0.558 57.968 57.345 0.108 0.000 1.274 138 W CB -0.803 28.732 29.460 0.124 0.000 1.138 138 W HN 0.078 nan 8.180 nan 0.000 0.515 139 I N 0.089 120.848 120.570 0.314 0.000 2.315 139 I HA -0.232 3.861 4.170 -0.128 0.000 0.248 139 I C 2.404 178.594 176.117 0.121 0.000 1.117 139 I CA 1.514 62.921 61.300 0.179 0.000 1.404 139 I CB -0.790 37.290 38.000 0.134 0.000 1.071 139 I HN -0.132 nan 8.210 nan 0.000 0.419 140 A N 0.306 123.207 122.820 0.135 0.000 2.167 140 A HA -0.006 4.238 4.320 -0.128 0.000 0.214 140 A C 1.492 179.131 177.584 0.093 0.000 1.151 140 A CA 0.603 52.697 52.037 0.096 0.000 0.735 140 A CB -0.513 18.544 19.000 0.094 0.000 0.802 140 A HN 0.484 nan 8.150 nan 0.000 0.467 141 S N -0.180 115.594 115.700 0.124 0.000 2.608 141 S HA 0.143 4.536 4.470 -0.128 0.000 0.261 141 S C 0.160 174.803 174.600 0.072 0.000 1.314 141 S CA 0.000 58.266 58.200 0.110 0.000 0.992 141 S CB 0.531 63.819 63.200 0.145 0.000 0.935 141 S HN 0.286 nan 8.310 nan 0.000 0.564 142 D N 0.242 120.680 120.400 0.063 0.000 2.349 142 D HA 0.055 4.618 4.640 -0.128 0.000 0.224 142 D C -0.050 176.271 176.300 0.035 0.000 1.029 142 D CA 0.438 54.465 54.000 0.044 0.000 0.879 142 D CB -0.354 40.474 40.800 0.047 0.000 0.906 142 D HN 0.499 nan 8.370 nan 0.000 0.528 143 N N 1.497 120.224 118.700 0.045 0.000 2.439 143 N HA 0.069 4.732 4.740 -0.128 0.000 0.249 143 N C 1.450 176.935 175.510 -0.042 0.000 1.003 143 N CA -0.218 52.854 53.050 0.038 0.000 0.942 143 N CB 1.221 39.758 38.487 0.084 0.000 1.115 143 N HN 0.037 nan 8.380 nan 0.000 0.505 144 I N 0.699 121.156 120.570 -0.188 0.000 2.614 144 I HA -0.038 4.055 4.170 -0.128 0.000 0.258 144 I C 0.956 176.811 176.117 -0.437 0.000 1.189 144 I CA 0.632 61.717 61.300 -0.359 0.000 1.462 144 I CB -0.188 37.497 38.000 -0.525 0.000 1.092 144 I HN 0.402 nan 8.210 nan 0.000 0.442 145 W N 1.251 122.544 121.300 -0.012 0.000 2.476 145 W HA 0.144 4.714 4.660 -0.151 0.000 0.281 145 W C 2.332 178.781 176.519 -0.117 0.000 1.230 145 W CA 0.103 57.414 57.345 -0.056 0.000 1.287 145 W CB -0.386 29.040 29.460 -0.057 0.000 1.108 145 W HN 0.043 nan 8.180 nan 0.000 0.567 146 L N 0.276 121.503 121.223 0.007 0.000 2.093 146 L HA -0.217 4.047 4.340 -0.128 0.000 0.208 146 L C 2.478 179.342 176.870 -0.010 0.000 1.085 146 L CA 1.321 56.035 54.840 -0.209 0.000 0.755 146 L CB -0.869 41.058 42.059 -0.219 0.000 0.904 146 L HN 0.098 nan 8.230 nan 0.000 0.435 147 Q N -0.324 119.502 119.800 0.044 0.000 2.084 147 Q HA -0.244 4.019 4.340 -0.128 0.000 0.202 147 Q C 2.306 178.359 176.000 0.088 0.000 0.978 147 Q CA 1.479 57.333 55.803 0.085 0.000 0.844 147 Q CB -0.164 28.584 28.738 0.016 0.000 0.898 147 Q HN 0.356 nan 8.270 nan 0.000 0.426 148 R N 0.422 120.949 120.500 0.045 0.000 2.096 148 R HA -0.134 4.129 4.340 -0.128 0.000 0.235 148 R C 2.136 178.519 176.300 0.138 0.000 1.127 148 R CA 1.163 57.318 56.100 0.091 0.000 0.968 148 R CB -0.213 30.161 30.300 0.123 0.000 0.861 148 R HN 0.247 nan 8.270 nan 0.000 0.440 149 A N 0.672 123.561 122.820 0.115 0.000 1.902 149 A HA -0.118 4.126 4.320 -0.128 0.000 0.217 149 A C 2.355 180.181 177.584 0.404 0.000 1.181 149 A CA 1.668 53.784 52.037 0.132 0.000 0.623 149 A CB -0.826 18.029 19.000 -0.242 0.000 0.818 149 A HN 0.525 nan 8.150 nan 0.000 0.443 150 A N -0.218 122.890 122.820 0.481 0.000 1.933 150 A HA -0.080 4.164 4.320 -0.128 0.000 0.218 150 A C 2.105 179.937 177.584 0.412 0.000 1.175 150 A CA 1.578 53.975 52.037 0.600 0.000 0.628 150 A CB -0.566 18.722 19.000 0.480 0.000 0.814 150 A HN 0.517 nan 8.150 nan 0.000 0.444 151 I N -0.831 119.862 120.570 0.206 0.000 2.286 151 I HA -0.160 3.934 4.170 -0.128 0.000 0.245 151 I C 1.951 178.019 176.117 -0.082 0.000 1.104 151 I CA 1.019 62.343 61.300 0.039 0.000 1.397 151 I CB -0.139 37.875 38.000 0.023 0.000 1.072 151 I HN 0.222 nan 8.210 nan 0.000 0.417 152 L N 0.061 121.273 121.223 -0.017 0.000 2.567 152 L HA 0.000 4.264 4.340 -0.128 0.000 0.225 152 L C 2.254 179.035 176.870 -0.147 0.000 1.119 152 L CA 0.139 54.883 54.840 -0.160 0.000 0.871 152 L CB -0.312 41.667 42.059 -0.133 0.000 1.036 152 L HN 0.294 nan 8.230 nan 0.000 0.459 153 F N 0.253 120.163 119.950 -0.067 0.000 2.269 153 F HA -0.139 4.296 4.527 -0.155 0.000 0.301 153 F C 1.930 177.525 175.800 -0.341 0.000 1.082 153 F CA 0.882 58.865 58.000 -0.028 0.000 1.360 153 F CB -0.558 38.580 39.000 0.230 0.000 1.041 153 F HN 0.044 nan 8.300 nan 0.000 0.512 154 Q N 0.636 119.655 119.800 -1.302 0.000 2.320 154 Q HA 0.104 4.367 4.340 -0.128 0.000 0.201 154 Q C 1.868 177.340 176.000 -0.880 0.000 0.910 154 Q CA -0.035 54.744 55.803 -1.707 0.000 0.946 154 Q CB 0.100 27.908 28.738 -1.550 0.000 1.062 154 Q HN 0.490 nan 8.270 nan 0.000 0.503 155 L N 1.267 122.159 121.223 -0.551 0.000 2.051 155 L HA -0.240 4.024 4.340 -0.128 0.000 0.214 155 L C 1.163 177.922 176.870 -0.185 0.000 1.076 155 L CA 2.030 56.639 54.840 -0.385 0.000 0.758 155 L CB 0.056 41.839 42.059 -0.460 0.000 0.890 155 L HN -0.024 nan 8.230 nan 0.000 0.433 156 K N -2.174 118.188 120.400 -0.065 0.000 2.397 156 K HA 0.060 4.303 4.320 -0.128 0.000 0.202 156 K C 1.216 177.951 176.600 0.225 0.000 1.022 156 K CA -0.105 56.232 56.287 0.084 0.000 1.141 156 K CB 0.115 32.671 32.500 0.093 0.000 0.857 156 K HN 0.170 nan 8.250 nan 0.000 0.514 157 Y N 1.837 122.108 120.300 -0.048 0.000 2.352 157 Y HA -0.122 4.446 4.550 0.029 0.000 0.292 157 Y C 0.916 176.826 175.900 0.017 0.000 1.136 157 Y CA 0.046 58.125 58.100 -0.035 0.000 1.227 157 Y CB -0.383 38.014 38.460 -0.104 0.000 0.991 157 Y HN 0.021 nan 8.280 nan 0.000 0.545 158 K N -0.965 119.572 120.400 0.228 0.000 1.699 158 K HA -0.422 3.822 4.320 -0.128 0.000 0.127 158 K C 1.326 178.076 176.600 0.250 0.000 1.157 158 K CA 2.019 58.437 56.287 0.218 0.000 0.341 158 K CB -1.269 31.304 32.500 0.121 0.000 0.645 158 K HN 0.230 nan 8.250 nan 0.000 0.848 159 Q N 1.217 121.105 119.800 0.148 0.000 2.437 159 Q HA -0.086 4.177 4.340 -0.128 0.000 0.210 159 Q C 1.287 177.344 176.000 0.095 0.000 0.972 159 Q CA 1.063 56.943 55.803 0.128 0.000 0.903 159 Q CB -0.054 28.725 28.738 0.068 0.000 0.967 159 Q HN 0.263 nan 8.270 nan 0.000 0.486 160 K N 0.061 120.500 120.400 0.066 0.000 2.404 160 K HA 0.087 4.330 4.320 -0.128 0.000 0.194 160 K C 0.324 176.961 176.600 0.062 0.000 1.023 160 K CA -0.312 55.975 56.287 0.000 0.000 1.094 160 K CB 0.130 32.545 32.500 -0.142 0.000 0.841 160 K HN 0.090 nan 8.250 nan 0.000 0.523 161 M N 2.384 122.037 119.600 0.088 0.000 2.261 161 M HA -0.076 4.328 4.480 -0.128 0.000 0.350 161 M C -0.226 175.997 176.300 -0.130 0.000 1.343 161 M CA 0.347 55.599 55.300 -0.081 0.000 1.003 161 M CB 0.339 32.628 32.600 -0.518 0.000 1.848 161 M HN -0.115 nan 8.290 nan 0.000 0.456 162 D N 4.468 124.784 120.400 -0.140 0.000 2.422 162 D HA 0.092 4.655 4.640 -0.128 0.000 0.227 162 D C 0.399 176.529 176.300 -0.284 0.000 1.190 162 D CA 0.194 54.110 54.000 -0.139 0.000 0.905 162 D CB 0.390 41.152 40.800 -0.062 0.000 1.034 162 D HN 0.797 nan 8.370 nan 0.000 0.507 163 E N 2.282 122.313 120.200 -0.282 0.000 2.051 163 E HA -0.179 4.095 4.350 -0.128 0.000 0.192 163 E C 1.351 177.762 176.600 -0.314 0.000 0.991 163 E CA 0.986 57.124 56.400 -0.437 0.000 0.799 163 E CB 0.302 29.907 29.700 -0.158 0.000 0.748 163 E HN 0.614 nan 8.360 nan 0.000 0.449 164 E N 0.587 120.750 120.200 -0.062 0.000 2.085 164 E HA -0.220 4.054 4.350 -0.128 0.000 0.194 164 E C 2.182 178.812 176.600 0.049 0.000 0.994 164 E CA 0.834 57.271 56.400 0.061 0.000 0.801 164 E CB -0.108 29.623 29.700 0.053 0.000 0.743 164 E HN 0.101 nan 8.360 nan 0.000 0.453 165 L N 1.020 122.220 121.223 -0.038 0.000 2.017 165 L HA -0.153 4.111 4.340 -0.128 0.000 0.208 165 L C 2.258 179.128 176.870 0.000 0.000 1.073 165 L CA 1.289 56.135 54.840 0.009 0.000 0.745 165 L CB -0.518 41.521 42.059 -0.032 0.000 0.894 165 L HN 0.121 nan 8.230 nan 0.000 0.432 166 L N -1.063 120.008 121.223 -0.253 0.000 2.013 166 L HA -0.225 4.038 4.340 -0.128 0.000 0.212 166 L C 2.213 178.924 176.870 -0.266 0.000 1.073 166 L CA 2.002 56.603 54.840 -0.397 0.000 0.753 166 L CB -0.813 40.787 42.059 -0.766 0.000 0.890 166 L HN 0.231 nan 8.230 nan 0.000 0.432 167 F N -2.071 117.790 119.950 -0.148 0.000 2.259 167 F HA -0.119 4.342 4.527 -0.110 0.000 0.298 167 F C 2.166 177.980 175.800 0.023 0.000 1.088 167 F CA 0.791 58.668 58.000 -0.206 0.000 1.358 167 F CB -1.300 37.566 39.000 -0.222 0.000 1.040 167 F HN 0.282 nan 8.300 nan 0.000 0.505 168 W N 1.043 122.404 121.300 0.102 0.000 2.379 168 W HA -0.135 4.438 4.660 -0.145 0.000 0.307 168 W C 2.146 178.711 176.519 0.075 0.000 1.200 168 W CA 1.747 59.144 57.345 0.087 0.000 1.297 168 W CB -0.421 29.068 29.460 0.049 0.000 1.140 168 W HN -0.040 nan 8.180 nan 0.000 0.507 169 I N 0.368 121.057 120.570 0.198 0.000 2.163 169 I HA -0.360 3.734 4.170 -0.128 0.000 0.243 169 I C 2.356 178.427 176.117 -0.077 0.000 1.085 169 I CA 1.713 63.025 61.300 0.019 0.000 1.347 169 I CB -0.692 37.395 38.000 0.145 0.000 1.044 169 I HN -0.027 nan 8.210 nan 0.000 0.408 170 I N 0.645 121.214 120.570 -0.002 0.000 2.226 170 I HA -0.232 3.861 4.170 -0.128 0.000 0.245 170 I C 2.692 178.859 176.117 0.083 0.000 1.100 170 I CA 1.636 62.966 61.300 0.050 0.000 1.374 170 I CB -0.937 37.116 38.000 0.090 0.000 1.057 170 I HN 0.287 nan 8.210 nan 0.000 0.413 171 G N 0.127 108.960 108.800 0.055 0.000 2.469 171 G HA2 -0.252 3.632 3.960 -0.128 0.000 0.219 171 G HA3 -0.252 3.632 3.960 -0.128 0.000 0.219 171 G C 1.553 176.464 174.900 0.018 0.000 1.150 171 G CA 0.452 45.578 45.100 0.043 0.000 0.763 171 G HN 0.312 nan 8.290 nan 0.000 0.561 172 Q N -0.293 119.342 119.800 -0.275 0.000 2.226 172 Q HA 0.095 4.358 4.340 -0.128 0.000 0.204 172 Q C 2.328 178.237 176.000 -0.152 0.000 0.975 172 Q CA 0.764 56.377 55.803 -0.317 0.000 0.866 172 Q CB -0.024 28.360 28.738 -0.590 0.000 0.915 172 Q HN 0.520 nan 8.270 nan 0.000 0.440 173 L N -0.501 120.673 121.223 -0.081 0.000 2.766 173 L HA 0.083 4.346 4.340 -0.128 0.000 0.242 173 L C 1.689 178.528 176.870 -0.052 0.000 1.136 173 L CA 0.024 54.824 54.840 -0.067 0.000 0.933 173 L CB -0.051 41.986 42.059 -0.037 0.000 1.241 173 L HN 0.252 nan 8.230 nan 0.000 0.522 174 H N -2.411 116.630 119.070 -0.049 0.000 2.491 174 H HA 0.019 4.496 4.556 -0.131 0.000 0.290 174 H C 1.765 177.071 175.328 -0.037 0.000 1.050 174 H CA 1.293 57.325 56.048 -0.028 0.000 1.309 174 H CB -0.099 29.657 29.762 -0.011 0.000 1.392 174 H HN 0.049 nan 8.280 nan 0.000 0.554 175 S N -0.264 115.052 115.700 -0.640 0.000 2.593 175 S HA 0.025 4.419 4.470 -0.128 0.000 0.217 175 S C 0.764 175.241 174.600 -0.206 0.000 0.966 175 S CA 0.193 58.124 58.200 -0.449 0.000 0.914 175 S CB -0.005 62.905 63.200 -0.482 0.000 0.776 175 S HN 0.537 nan 8.310 nan 0.000 0.523 176 S N 1.526 117.132 115.700 -0.156 0.000 2.549 176 S HA 0.108 4.501 4.470 -0.128 0.000 0.286 176 S C 0.875 175.432 174.600 -0.071 0.000 1.314 176 S CA -0.117 58.025 58.200 -0.097 0.000 1.062 176 S CB 0.446 63.598 63.200 -0.080 0.000 0.865 176 S HN 0.330 nan 8.310 nan 0.000 0.498 177 K N 1.875 122.244 120.400 -0.052 0.000 2.444 177 K HA 0.081 4.324 4.320 -0.128 0.000 0.193 177 K C 0.155 176.745 176.600 -0.016 0.000 1.024 177 K CA 0.024 56.292 56.287 -0.031 0.000 1.077 177 K CB 0.162 32.649 32.500 -0.021 0.000 0.833 177 K HN 0.567 nan 8.250 nan 0.000 0.517 178 E N 1.035 121.219 120.200 -0.027 0.000 2.257 178 E HA -0.063 4.210 4.350 -0.128 0.000 0.278 178 E C 0.504 177.085 176.600 -0.032 0.000 1.049 178 E CA -0.271 56.121 56.400 -0.013 0.000 0.876 178 E CB 0.221 29.901 29.700 -0.034 0.000 1.035 178 E HN 0.119 nan 8.360 nan 0.000 0.419 179 F N 5.300 125.143 119.950 -0.178 0.000 2.091 179 F HA -0.235 4.220 4.527 -0.119 0.000 0.299 179 F C 1.057 176.688 175.800 -0.282 0.000 1.103 179 F CA 1.655 59.487 58.000 -0.278 0.000 1.228 179 F CB -0.173 38.558 39.000 -0.448 0.000 0.984 179 F HN 0.590 nan 8.300 nan 0.000 0.477 180 F N 0.158 120.028 119.950 -0.132 0.000 2.365 180 F HA -0.171 4.277 4.527 -0.132 0.000 0.300 180 F C 2.115 177.744 175.800 -0.286 0.000 1.090 180 F CA 0.549 58.386 58.000 -0.273 0.000 1.408 180 F CB -0.617 38.209 39.000 -0.290 0.000 1.060 180 F HN 0.028 nan 8.300 nan 0.000 0.534 181 I N -0.507 120.002 120.570 -0.101 0.000 2.339 181 I HA -0.164 3.929 4.170 -0.128 0.000 0.245 181 I C 2.214 178.263 176.117 -0.112 0.000 1.096 181 I CA 1.056 62.305 61.300 -0.086 0.000 1.408 181 I CB -1.505 36.450 38.000 -0.076 0.000 1.092 181 I HN 0.178 nan 8.210 nan 0.000 0.423 182 Q N 0.619 120.316 119.800 -0.171 0.000 2.096 182 Q HA -0.269 3.994 4.340 -0.128 0.000 0.204 182 Q C 2.184 178.060 176.000 -0.206 0.000 0.982 182 Q CA 1.815 57.521 55.803 -0.161 0.000 0.850 182 Q CB -0.155 28.486 28.738 -0.162 0.000 0.901 182 Q HN 0.217 nan 8.270 nan 0.000 0.422 183 K N 0.795 120.941 120.400 -0.424 0.000 2.103 183 K HA -0.051 4.192 4.320 -0.128 0.000 0.204 183 K C 1.815 178.375 176.600 -0.067 0.000 1.052 183 K CA 1.261 57.314 56.287 -0.390 0.000 0.945 183 K CB -0.403 31.576 32.500 -0.869 0.000 0.722 183 K HN 0.177 nan 8.250 nan 0.000 0.443 184 A N 0.705 123.525 122.820 0.001 0.000 1.902 184 A HA -0.109 4.134 4.320 -0.128 0.000 0.217 184 A C 2.225 179.874 177.584 0.108 0.000 1.181 184 A CA 1.673 53.806 52.037 0.160 0.000 0.623 184 A CB -0.673 18.401 19.000 0.124 0.000 0.818 184 A HN 0.342 nan 8.150 nan 0.000 0.443 185 I N -0.347 120.250 120.570 0.044 0.000 2.179 185 I HA -0.222 3.872 4.170 -0.128 0.000 0.242 185 I C 2.726 178.895 176.117 0.088 0.000 1.088 185 I CA 1.182 62.512 61.300 0.050 0.000 1.357 185 I CB -0.649 37.379 38.000 0.047 0.000 1.051 185 I HN 0.402 nan 8.210 nan 0.000 0.409 186 G N 0.162 109.012 108.800 0.082 0.000 2.440 186 G HA2 -0.304 3.579 3.960 -0.128 0.000 0.218 186 G HA3 -0.304 3.579 3.960 -0.128 0.000 0.218 186 G C 1.384 176.406 174.900 0.203 0.000 1.154 186 G CA 0.551 45.715 45.100 0.107 0.000 0.767 186 G HN 0.436 nan 8.290 nan 0.000 0.552 187 W N 0.906 122.203 121.300 -0.005 0.000 2.354 187 W HA -0.036 4.637 4.660 0.022 0.000 0.315 187 W C 2.497 179.041 176.519 0.041 0.000 1.206 187 W CA 1.193 58.550 57.345 0.021 0.000 1.290 187 W CB -0.932 28.535 29.460 0.012 0.000 1.152 187 W HN 0.086 nan 8.180 nan 0.000 0.489 188 V N 1.211 121.167 119.914 0.071 0.000 2.407 188 V HA -0.253 3.790 4.120 -0.128 0.000 0.248 188 V C 2.385 178.501 176.094 0.038 0.000 1.055 188 V CA 2.109 64.347 62.300 -0.105 0.000 1.049 188 V CB -0.536 31.168 31.823 -0.197 0.000 0.662 188 V HN 0.169 nan 8.190 nan 0.000 0.455 189 L N -0.494 120.795 121.223 0.111 0.000 2.056 189 L HA -0.124 4.139 4.340 -0.128 0.000 0.207 189 L C 2.749 179.751 176.870 0.221 0.000 1.078 189 L CA 1.927 56.877 54.840 0.182 0.000 0.749 189 L CB -0.676 41.502 42.059 0.198 0.000 0.901 189 L HN 0.244 nan 8.230 nan 0.000 0.433 190 R N 0.244 120.880 120.500 0.226 0.000 2.091 190 R HA -0.240 4.023 4.340 -0.128 0.000 0.238 190 R C 2.224 178.676 176.300 0.253 0.000 1.136 190 R CA 1.912 58.161 56.100 0.249 0.000 0.959 190 R CB -0.006 30.451 30.300 0.262 0.000 0.856 190 R HN 0.226 nan 8.270 nan 0.000 0.437 191 E N -0.426 119.923 120.200 0.248 0.000 2.046 191 E HA -0.207 4.067 4.350 -0.128 0.000 0.190 191 E C 1.658 178.361 176.600 0.171 0.000 0.982 191 E CA 1.235 57.755 56.400 0.201 0.000 0.800 191 E CB -0.461 29.316 29.700 0.127 0.000 0.756 191 E HN 0.378 nan 8.360 nan 0.000 0.449 192 Y N 0.401 120.722 120.300 0.035 0.000 2.352 192 Y HA -0.008 4.472 4.550 -0.117 0.000 0.292 192 Y C 1.916 177.861 175.900 0.075 0.000 1.136 192 Y CA 1.196 59.307 58.100 0.018 0.000 1.227 192 Y CB -0.604 37.827 38.460 -0.049 0.000 0.991 192 Y HN 0.131 nan 8.280 nan 0.000 0.545 193 A N 0.094 122.938 122.820 0.039 0.000 2.070 193 A HA -0.178 4.065 4.320 -0.128 0.000 0.220 193 A C 2.156 179.728 177.584 -0.021 0.000 1.159 193 A CA 1.527 53.577 52.037 0.021 0.000 0.656 193 A CB -0.510 18.593 19.000 0.171 0.000 0.800 193 A HN 0.517 nan 8.150 nan 0.000 0.453 194 K N -1.007 119.388 120.400 -0.008 0.000 2.283 194 K HA -0.042 4.201 4.320 -0.128 0.000 0.202 194 K C 1.568 178.125 176.600 -0.072 0.000 1.048 194 K CA 1.532 57.811 56.287 -0.014 0.000 0.948 194 K CB -0.078 32.437 32.500 0.024 0.000 0.742 194 K HN 0.453 nan 8.250 nan 0.000 0.458 195 T N 0.027 114.473 114.554 -0.180 0.000 3.004 195 T HA -0.018 4.256 4.350 -0.128 0.000 0.243 195 T C 0.454 174.992 174.700 -0.269 0.000 1.020 195 T CA 0.462 62.434 62.100 -0.213 0.000 1.145 195 T CB 0.073 68.807 68.868 -0.223 0.000 0.876 195 T HN 0.188 nan 8.240 nan 0.000 0.449 196 N N 1.369 119.789 118.700 -0.467 0.000 2.727 196 N HA 0.197 4.861 4.740 -0.128 0.000 0.252 196 N C -2.314 173.128 175.510 -0.114 0.000 1.283 196 N CA -1.708 51.177 53.050 -0.274 0.000 0.782 196 N CB 1.665 39.973 38.487 -0.298 0.000 1.199 196 N HN -0.025 nan 8.380 nan 0.000 0.520 197 P HA -0.091 nan 4.420 nan 0.000 0.217 197 P C 0.406 177.870 177.300 0.272 0.000 1.150 197 P CA 1.064 64.264 63.100 0.167 0.000 0.832 197 P CB 0.454 32.261 31.700 0.179 0.000 0.787 198 D N -0.263 120.277 120.400 0.234 0.000 2.117 198 D HA -0.101 4.462 4.640 -0.128 0.000 0.197 198 D C 2.094 178.517 176.300 0.204 0.000 0.987 198 D CA 0.913 55.047 54.000 0.223 0.000 0.829 198 D CB -0.755 40.149 40.800 0.174 0.000 0.961 198 D HN -0.009 nan 8.370 nan 0.000 0.460 199 V N 0.427 120.465 119.914 0.208 0.000 2.358 199 V HA -0.169 3.874 4.120 -0.128 0.000 0.246 199 V C 2.587 178.874 176.094 0.321 0.000 1.047 199 V CA 0.886 63.346 62.300 0.267 0.000 1.035 199 V CB -0.268 31.769 31.823 0.358 0.000 0.658 199 V HN 0.056 nan 8.190 nan 0.000 0.452 200 V N -0.816 119.302 119.914 0.340 0.000 2.358 200 V HA -0.257 3.787 4.120 -0.128 0.000 0.246 200 V C 2.100 178.356 176.094 0.270 0.000 1.047 200 V CA 2.129 64.646 62.300 0.362 0.000 1.035 200 V CB -0.688 31.334 31.823 0.332 0.000 0.658 200 V HN 0.761 nan 8.190 nan 0.000 0.452 201 W N 1.069 122.378 121.300 0.016 0.000 2.335 201 W HA -0.210 4.371 4.660 -0.131 0.000 0.311 201 W C 2.505 178.937 176.519 -0.144 0.000 1.213 201 W CA 2.264 59.516 57.345 -0.156 0.000 1.274 201 W CB -0.125 28.997 29.460 -0.563 0.000 1.148 201 W HN 0.296 nan 8.180 nan 0.000 0.498 202 E N 0.053 120.258 120.200 0.008 0.000 2.077 202 E HA -0.282 3.991 4.350 -0.128 0.000 0.193 202 E C 1.979 178.463 176.600 -0.193 0.000 0.989 202 E CA 1.508 57.845 56.400 -0.104 0.000 0.800 202 E CB -1.098 28.602 29.700 -0.000 0.000 0.746 202 E HN 0.422 nan 8.360 nan 0.000 0.452 203 Y N 1.252 121.397 120.300 -0.259 0.000 2.145 203 Y HA -0.233 4.248 4.550 -0.115 0.000 0.286 203 Y C 2.376 178.086 175.900 -0.317 0.000 1.145 203 Y CA 2.336 60.201 58.100 -0.392 0.000 1.148 203 Y CB -0.388 37.705 38.460 -0.611 0.000 0.981 203 Y HN 0.006 nan 8.280 nan 0.000 0.507 204 V N -1.620 118.162 119.914 -0.220 0.000 2.759 204 V HA -0.168 3.875 4.120 -0.128 0.000 0.256 204 V C 1.665 177.491 176.094 -0.446 0.000 1.080 204 V CA 1.746 63.868 62.300 -0.297 0.000 1.101 204 V CB -0.558 31.163 31.823 -0.169 0.000 0.698 204 V HN 0.397 nan 8.190 nan 0.000 0.477 205 Q N 1.042 120.517 119.800 -0.542 0.000 2.432 205 Q HA 0.079 4.342 4.340 -0.128 0.000 0.205 205 Q C 0.933 176.707 176.000 -0.376 0.000 0.945 205 Q CA 1.228 56.724 55.803 -0.511 0.000 0.924 205 Q CB -0.026 28.344 28.738 -0.615 0.000 1.016 205 Q HN 0.867 nan 8.270 nan 0.000 0.503 206 N N -0.194 118.261 118.700 -0.409 0.000 2.160 206 N HA 0.109 4.773 4.740 -0.128 0.000 0.226 206 N C -0.724 174.529 175.510 -0.428 0.000 1.256 206 N CA -0.082 52.757 53.050 -0.352 0.000 0.890 206 N CB 0.798 39.114 38.487 -0.285 0.000 1.116 206 N HN 0.006 nan 8.380 nan 0.000 0.517 207 N N 0.712 119.064 118.700 -0.580 0.000 2.235 207 N HA 0.170 4.834 4.740 -0.128 0.000 0.293 207 N C -1.204 174.007 175.510 -0.498 0.000 1.083 207 N CA -0.439 52.230 53.050 -0.635 0.000 0.801 207 N CB 2.078 39.901 38.487 -1.106 0.000 1.559 207 N HN 0.072 nan 8.380 nan 0.000 0.472 208 E N 1.482 121.429 120.200 -0.422 0.000 2.376 208 E HA 0.250 4.523 4.350 -0.128 0.000 0.266 208 E C -0.511 175.967 176.600 -0.202 0.000 1.009 208 E CA 0.391 56.625 56.400 -0.277 0.000 0.902 208 E CB 0.903 30.490 29.700 -0.189 0.000 0.972 208 E HN 0.268 nan 8.360 nan 0.000 0.439 209 L N 1.357 122.545 121.223 -0.059 0.000 2.424 209 L HA 0.505 4.769 4.340 -0.128 0.000 0.258 209 L C -0.314 176.577 176.870 0.035 0.000 0.995 209 L CA -1.176 53.683 54.840 0.032 0.000 0.821 209 L CB 1.860 43.922 42.059 0.005 0.000 1.383 209 L HN 0.547 nan 8.230 nan 0.000 0.410 210 A N 2.009 124.855 122.820 0.044 0.000 2.483 210 A HA 0.307 4.550 4.320 -0.128 0.000 0.238 210 A C -1.813 175.769 177.584 -0.003 0.000 1.070 210 A CA -0.701 51.342 52.037 0.010 0.000 0.770 210 A CB -0.187 18.810 19.000 -0.005 0.000 1.008 210 A HN 0.619 nan 8.150 nan 0.000 0.497 211 P HA -0.197 nan 4.420 nan 0.000 0.216 211 P C 1.615 178.909 177.300 -0.010 0.000 1.154 211 P CA 1.122 64.214 63.100 -0.013 0.000 0.865 211 P CB 0.031 31.725 31.700 -0.010 0.000 0.789 212 L N -0.717 120.500 121.223 -0.010 0.000 2.046 212 L HA -0.142 4.122 4.340 -0.128 0.000 0.208 212 L C 2.125 178.982 176.870 -0.021 0.000 1.077 212 L CA 2.046 56.877 54.840 -0.015 0.000 0.747 212 L CB -1.342 40.703 42.059 -0.022 0.000 0.896 212 L HN -0.139 nan 8.230 nan 0.000 0.432 213 S N -0.439 115.250 115.700 -0.018 0.000 2.356 213 S HA -0.230 4.163 4.470 -0.128 0.000 0.223 213 S C 1.966 176.582 174.600 0.027 0.000 1.032 213 S CA 1.662 59.865 58.200 0.005 0.000 1.005 213 S CB -0.354 62.861 63.200 0.025 0.000 0.867 213 S HN 0.479 nan 8.310 nan 0.000 0.449 214 K N 1.537 121.943 120.400 0.011 0.000 2.025 214 K HA -0.146 4.098 4.320 -0.128 0.000 0.207 214 K C 2.433 179.040 176.600 0.012 0.000 1.049 214 K CA 1.285 57.573 56.287 0.001 0.000 0.933 214 K CB -0.139 32.336 32.500 -0.041 0.000 0.714 214 K HN 0.408 nan 8.250 nan 0.000 0.438 215 R N 0.084 120.587 120.500 0.005 0.000 2.092 215 R HA -0.066 4.198 4.340 -0.128 0.000 0.231 215 R C 1.685 177.992 176.300 0.012 0.000 1.119 215 R CA 1.259 57.366 56.100 0.011 0.000 0.970 215 R CB -0.304 29.998 30.300 0.003 0.000 0.864 215 R HN 0.131 nan 8.270 nan 0.000 0.440 216 E N 1.381 121.587 120.200 0.010 0.000 2.106 216 E HA -0.086 4.187 4.350 -0.128 0.000 0.192 216 E C 2.174 178.804 176.600 0.049 0.000 0.984 216 E CA 1.365 57.770 56.400 0.009 0.000 0.806 216 E CB -0.243 29.459 29.700 0.004 0.000 0.750 216 E HN 0.508 nan 8.360 nan 0.000 0.458 217 A N 1.723 124.592 122.820 0.082 0.000 1.940 217 A HA -0.150 4.094 4.320 -0.128 0.000 0.219 217 A C 2.163 179.841 177.584 0.156 0.000 1.176 217 A CA 1.550 53.667 52.037 0.133 0.000 0.631 217 A CB -0.637 18.447 19.000 0.141 0.000 0.814 217 A HN 0.379 nan 8.150 nan 0.000 0.446 218 I N -2.691 117.962 120.570 0.138 0.000 3.941 218 I HA 0.187 4.280 4.170 -0.128 0.000 0.335 218 I C 1.508 177.705 176.117 0.134 0.000 1.402 218 I CA 0.516 61.946 61.300 0.215 0.000 1.112 218 I CB -0.040 38.141 38.000 0.301 0.000 1.043 218 I HN 0.304 nan 8.210 nan 0.000 0.395 219 K N 0.762 121.162 120.400 0.001 0.000 2.152 219 K HA -0.200 4.043 4.320 -0.128 0.000 0.206 219 K C 1.204 177.687 176.600 -0.195 0.000 1.048 219 K CA 1.693 57.898 56.287 -0.138 0.000 0.933 219 K CB -0.368 31.975 32.500 -0.262 0.000 0.721 219 K HN 0.494 nan 8.250 nan 0.000 0.447 220 H N 0.887 120.020 119.070 0.104 0.000 2.422 220 H HA 0.104 4.581 4.556 -0.131 0.000 0.303 220 H C 2.328 177.702 175.328 0.078 0.000 1.033 220 H CA 1.241 57.334 56.048 0.076 0.000 1.335 220 H CB -0.067 29.734 29.762 0.065 0.000 1.458 220 H HN 0.365 nan 8.280 nan 0.000 0.556 221 I N 1.063 121.783 120.570 0.250 0.000 3.001 221 I HA -0.097 3.996 4.170 -0.128 0.000 0.268 221 I C 2.102 178.321 176.117 0.169 0.000 1.267 221 I CA 0.820 62.242 61.300 0.202 0.000 1.472 221 I CB -0.324 37.878 38.000 0.336 0.000 1.089 221 I HN 0.057 nan 8.210 nan 0.000 0.468 222 K N 0.821 121.356 120.400 0.226 0.000 2.280 222 K HA -0.154 4.090 4.320 -0.128 0.000 0.202 222 K C 1.606 178.229 176.600 0.039 0.000 1.047 222 K CA 1.013 57.420 56.287 0.200 0.000 0.942 222 K CB -0.316 32.333 32.500 0.249 0.000 0.739 222 K HN 0.406 nan 8.250 nan 0.000 0.457 223 Q N 1.205 121.011 119.800 0.011 0.000 2.172 223 Q HA -0.065 4.198 4.340 -0.128 0.000 0.200 223 Q C 1.354 177.259 176.000 -0.158 0.000 0.964 223 Q CA 1.412 57.189 55.803 -0.043 0.000 0.855 223 Q CB -0.350 28.382 28.738 -0.011 0.000 0.918 223 Q HN 0.521 nan 8.270 nan 0.000 0.444 224 N N -0.294 118.234 118.700 -0.286 0.000 2.188 224 N HA -0.116 4.547 4.740 -0.128 0.000 0.184 224 N C 1.039 176.091 175.510 -0.764 0.000 1.018 224 N CA 1.165 53.868 53.050 -0.580 0.000 0.858 224 N CB -0.140 37.821 38.487 -0.876 0.000 0.989 224 N HN 0.307 nan 8.380 nan 0.000 0.426 225 Y N -0.803 119.230 120.300 -0.444 0.000 2.498 225 Y HA 0.410 4.883 4.550 -0.130 0.000 0.259 225 Y C 1.380 177.103 175.900 -0.295 0.000 1.086 225 Y CA 0.249 58.007 58.100 -0.570 0.000 1.287 225 Y CB 0.258 37.868 38.460 -1.416 0.000 1.146 225 Y HN 0.019 nan 8.280 nan 0.000 0.523 226 G N 1.029 109.788 108.800 -0.068 0.000 2.699 226 G HA2 -0.177 3.706 3.960 -0.128 0.000 0.686 226 G HA3 -0.177 3.706 3.960 -0.128 0.000 0.686 226 G C -1.074 173.905 174.900 0.131 0.000 1.301 226 G CA -0.769 44.347 45.100 0.026 0.000 0.816 226 G HN 0.103 nan 8.290 nan 0.000 0.595 227 I N 1.593 122.233 120.570 0.116 0.000 2.405 227 I HA 0.203 4.297 4.170 -0.128 0.000 0.280 227 I C 0.583 176.761 176.117 0.103 0.000 1.027 227 I CA -0.635 60.749 61.300 0.140 0.000 1.161 227 I CB 1.064 39.129 38.000 0.108 0.000 1.300 227 I HN 0.485 nan 8.210 nan 0.000 0.463 228 N N 5.596 124.366 118.700 0.117 0.000 2.412 228 N HA 0.022 4.685 4.740 -0.128 0.000 0.254 228 N C -0.240 175.303 175.510 0.056 0.000 1.232 228 N CA -0.272 52.828 53.050 0.082 0.000 0.880 228 N CB 0.379 38.917 38.487 0.085 0.000 1.076 228 N HN 0.505 nan 8.380 nan 0.000 0.458 229 N N 2.053 120.778 118.700 0.041 0.000 2.412 229 N HA -0.014 4.649 4.740 -0.128 0.000 0.254 229 N C 0.531 176.056 175.510 0.024 0.000 1.232 229 N CA 0.331 53.399 53.050 0.030 0.000 0.880 229 N CB 0.402 38.903 38.487 0.023 0.000 1.076 229 N HN 0.678 nan 8.380 nan 0.000 0.458 230 E N 0.000 120.211 120.200 0.019 0.000 2.725 230 E HA 0.000 4.273 4.350 -0.128 0.000 0.291 230 E CA 0.000 56.407 56.400 0.012 0.000 0.976 230 E CB 0.000 29.705 29.700 0.009 0.000 0.812 230 E HN 0.000 nan 8.360 nan 0.000 0.440