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 3nav_1_B DATA FIRST_RESID 0 DATA SEQUENCE AMNRYQALFQ RLSAAQQGAF VPFVTIGDPN PEQSLAIMQT LIDAGADALE DATA SEQUENCE LGMPFSDPLA DGPTIQGANL RALAAKTTPD ICFELIAQIR ARNPETPIGL DATA SEQUENCE LMYANLVYAR GIDDFYQRCQ KAGVDSVLIA DVPTNESQPF VAAAEKFGIQ DATA SEQUENCE PIFIAPPTAS DETLRAVAQL GKGYTYLLSR AXXXXXXXXX XXPVHALLER DATA SEQUENCE LQQFDAPPAL LGFGISEPAQ VKQAIEAGAA GAISGSAVVK IIETHLDNPA DATA SEQUENCE KQLTELANFT QAMKKATKI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.614 177.584 0.050 0.000 1.274 0 A CA 0.000 52.060 52.037 0.038 0.000 0.836 0 A CB 0.000 19.020 19.000 0.033 0.000 0.831 1 M N 3.179 122.811 119.600 0.053 0.000 2.188 1 M HA 0.141 4.621 4.480 0.000 0.000 0.354 1 M C 0.902 177.246 176.300 0.073 0.000 1.342 1 M CA -0.255 55.088 55.300 0.071 0.000 1.117 1 M CB 0.428 33.070 32.600 0.071 0.000 1.670 1 M HN 0.932 nan 8.290 nan 0.000 0.466 2 N N 3.229 121.989 118.700 0.101 0.000 2.263 2 N HA 0.064 4.804 4.740 0.000 0.000 0.239 2 N C 0.446 176.005 175.510 0.081 0.000 1.317 2 N CA -0.008 53.104 53.050 0.104 0.000 0.909 2 N CB 0.512 39.094 38.487 0.160 0.000 1.171 2 N HN 0.495 nan 8.380 nan 0.000 0.492 3 R N -1.474 119.034 120.500 0.013 0.000 2.120 3 R HA -0.117 4.223 4.340 0.000 0.000 0.234 3 R C 1.303 177.539 176.300 -0.106 0.000 1.123 3 R CA 1.386 57.427 56.100 -0.098 0.000 0.975 3 R CB -0.492 29.678 30.300 -0.217 0.000 0.866 3 R HN 0.587 nan 8.270 nan 0.000 0.446 4 Y N 0.705 121.041 120.300 0.060 0.000 2.220 4 Y HA -0.146 4.404 4.550 0.000 0.000 0.291 4 Y C 2.435 178.435 175.900 0.166 0.000 1.129 4 Y CA 1.149 59.296 58.100 0.079 0.000 1.161 4 Y CB -0.223 38.380 38.460 0.240 0.000 0.997 4 Y HN 0.055 nan 8.280 nan 0.000 0.522 5 Q N -0.409 119.604 119.800 0.355 0.000 2.124 5 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 5 Q C 2.521 178.639 176.000 0.195 0.000 0.977 5 Q CA 1.452 57.435 55.803 0.300 0.000 0.850 5 Q CB -0.329 28.532 28.738 0.205 0.000 0.901 5 Q HN 0.512 nan 8.270 nan 0.000 0.429 6 A N 0.650 123.535 122.820 0.108 0.000 1.898 6 A HA -0.156 4.164 4.320 0.000 0.000 0.216 6 A C 2.016 179.612 177.584 0.020 0.000 1.181 6 A CA 0.962 53.031 52.037 0.054 0.000 0.620 6 A CB -0.633 18.378 19.000 0.019 0.000 0.819 6 A HN 0.351 nan 8.150 nan 0.000 0.442 7 L N -1.024 120.172 121.223 -0.045 0.000 1.971 7 L HA -0.173 4.167 4.340 0.000 0.000 0.215 7 L C 2.167 178.966 176.870 -0.119 0.000 1.072 7 L CA 2.262 57.010 54.840 -0.153 0.000 0.758 7 L CB -0.930 40.932 42.059 -0.327 0.000 0.889 7 L HN 0.355 nan 8.230 nan 0.000 0.433 8 F N -0.373 119.633 119.950 0.095 0.000 2.293 8 F HA -0.153 4.375 4.527 0.000 0.000 0.300 8 F C 2.677 178.510 175.800 0.054 0.000 1.086 8 F CA 1.490 59.537 58.000 0.078 0.000 1.375 8 F CB -0.734 38.321 39.000 0.091 0.000 1.045 8 F HN 0.340 nan 8.300 nan 0.000 0.516 9 Q N 0.499 120.422 119.800 0.205 0.000 2.050 9 Q HA -0.202 4.139 4.340 0.000 0.000 0.202 9 Q C 2.446 178.497 176.000 0.085 0.000 0.980 9 Q CA 1.590 57.468 55.803 0.126 0.000 0.840 9 Q CB -0.100 28.696 28.738 0.095 0.000 0.898 9 Q HN 0.292 nan 8.270 nan 0.000 0.424 10 R N -0.148 120.387 120.500 0.058 0.000 2.073 10 R HA -0.103 4.237 4.340 0.000 0.000 0.234 10 R C 2.430 178.753 176.300 0.038 0.000 1.134 10 R CA 1.523 57.642 56.100 0.032 0.000 0.952 10 R CB -0.243 30.059 30.300 0.003 0.000 0.850 10 R HN 0.345 nan 8.270 nan 0.000 0.433 11 L N -0.351 120.902 121.223 0.050 0.000 2.093 11 L HA -0.166 4.175 4.340 0.000 0.000 0.208 11 L C 2.617 179.535 176.870 0.080 0.000 1.085 11 L CA 1.155 56.032 54.840 0.061 0.000 0.755 11 L CB -0.425 41.684 42.059 0.084 0.000 0.904 11 L HN 0.241 nan 8.230 nan 0.000 0.435 12 S N -0.109 115.653 115.700 0.104 0.000 2.368 12 S HA -0.153 4.317 4.470 0.000 0.000 0.224 12 S C 2.112 176.744 174.600 0.054 0.000 1.029 12 S CA 1.170 59.421 58.200 0.084 0.000 0.988 12 S CB -0.056 63.199 63.200 0.091 0.000 0.838 12 S HN 0.422 nan 8.310 nan 0.000 0.462 13 A N 0.662 123.511 122.820 0.048 0.000 2.015 13 A HA 0.344 4.664 4.320 0.000 0.000 0.219 13 A C 2.162 179.762 177.584 0.026 0.000 1.163 13 A CA 1.531 53.587 52.037 0.033 0.000 0.646 13 A CB -0.843 18.175 19.000 0.029 0.000 0.806 13 A HN 0.770 nan 8.150 nan 0.000 0.448 14 A N -2.043 120.794 122.820 0.028 0.000 2.275 14 A HA 0.299 4.620 4.320 0.000 0.000 0.212 14 A C 0.748 178.345 177.584 0.021 0.000 1.201 14 A CA 0.545 52.594 52.037 0.020 0.000 0.843 14 A CB -0.051 18.959 19.000 0.016 0.000 0.873 14 A HN 0.392 nan 8.150 nan 0.000 0.492 15 Q N -0.647 119.169 119.800 0.028 0.000 2.478 15 Q HA -0.189 4.151 4.340 0.000 0.000 0.286 15 Q C -0.786 175.229 176.000 0.024 0.000 1.299 15 Q CA 1.263 57.081 55.803 0.025 0.000 0.826 15 Q CB -2.303 26.445 28.738 0.016 0.000 1.199 15 Q HN 0.910 nan 8.270 nan 0.000 0.451 16 Q N -1.116 118.705 119.800 0.035 0.000 2.423 16 Q HA 0.759 5.099 4.340 0.000 0.000 0.278 16 Q C 0.500 176.538 176.000 0.062 0.000 1.097 16 Q CA -0.224 55.600 55.803 0.036 0.000 0.809 16 Q CB 1.941 30.696 28.738 0.028 0.000 1.391 16 Q HN 0.247 nan 8.270 nan 0.000 0.428 17 G N 0.163 109.000 108.800 0.063 0.000 2.537 17 G HA2 0.625 4.585 3.960 0.000 0.000 0.297 17 G HA3 0.625 4.585 3.960 0.000 0.000 0.297 17 G C -0.980 173.978 174.900 0.097 0.000 1.310 17 G CA -0.497 44.661 45.100 0.096 0.000 1.027 17 G HN 0.606 nan 8.290 nan 0.000 0.505 18 A N -0.852 122.041 122.820 0.121 0.000 2.309 18 A HA 0.620 4.941 4.320 0.000 0.000 0.298 18 A C -1.298 176.349 177.584 0.106 0.000 1.165 18 A CA -0.455 51.625 52.037 0.072 0.000 0.821 18 A CB 0.687 19.716 19.000 0.048 0.000 1.102 18 A HN 0.688 nan 8.150 nan 0.000 0.500 19 F N 3.297 123.213 119.950 -0.058 0.000 2.426 19 F HA 0.584 5.111 4.527 0.000 0.000 0.348 19 F C -0.854 174.913 175.800 -0.055 0.000 1.124 19 F CA -1.019 56.941 58.000 -0.066 0.000 1.008 19 F CB 1.751 40.703 39.000 -0.080 0.000 1.139 19 F HN 0.251 nan 8.300 nan 0.000 0.452 20 V N 8.578 127.966 119.914 -0.877 0.000 2.380 20 V HA 0.397 4.517 4.120 0.000 0.000 0.286 20 V C -2.303 173.316 176.094 -0.791 0.000 1.015 20 V CA -1.535 60.371 62.300 -0.658 0.000 0.834 20 V CB 1.386 33.010 31.823 -0.332 0.000 1.009 20 V HN 0.608 nan 8.190 nan 0.000 0.428 21 P HA 0.356 nan 4.420 nan 0.000 0.281 21 P C -1.059 176.230 177.300 -0.018 0.000 1.249 21 P CA -0.437 62.491 63.100 -0.287 0.000 0.810 21 P CB 1.452 33.086 31.700 -0.111 0.000 1.008 22 F N 3.640 123.578 119.950 -0.021 0.000 2.443 22 F HA 0.514 5.041 4.527 0.000 0.000 0.335 22 F C -0.724 175.098 175.800 0.035 0.000 1.104 22 F CA -0.426 57.588 58.000 0.024 0.000 1.013 22 F CB 1.253 40.289 39.000 0.060 0.000 1.136 22 F HN 0.254 nan 8.300 nan 0.000 0.470 23 V N 1.401 120.700 119.914 -1.024 0.000 3.114 23 V HA 0.628 4.748 4.120 0.000 0.000 0.308 23 V C -0.610 174.839 176.094 -1.075 0.000 1.168 23 V CA -0.811 61.013 62.300 -0.792 0.000 1.015 23 V CB 1.335 32.972 31.823 -0.311 0.000 1.050 23 V HN 0.744 nan 8.190 nan 0.000 0.433 24 T N 3.487 117.741 114.554 -0.499 0.000 2.806 24 T HA 0.594 4.944 4.350 0.000 0.000 0.290 24 T C 0.151 174.745 174.700 -0.177 0.000 0.966 24 T CA -0.010 61.944 62.100 -0.243 0.000 1.060 24 T CB 0.565 69.412 68.868 -0.034 0.000 0.927 24 T HN 0.593 nan 8.240 nan 0.000 0.485 25 I N 2.643 123.128 120.570 -0.142 0.000 2.556 25 I HA 0.326 4.496 4.170 0.000 0.000 0.284 25 I C 1.460 177.534 176.117 -0.072 0.000 1.114 25 I CA 0.496 61.729 61.300 -0.112 0.000 1.418 25 I CB 0.461 38.395 38.000 -0.111 0.000 1.394 25 I HN 0.976 nan 8.210 nan 0.000 0.552 26 G N 4.014 112.776 108.800 -0.063 0.000 2.157 26 G HA2 -0.243 3.717 3.960 0.000 0.000 0.248 26 G HA3 -0.243 3.717 3.960 0.000 0.000 0.248 26 G C -0.145 174.733 174.900 -0.037 0.000 0.979 26 G CA -0.041 45.034 45.100 -0.042 0.000 0.650 26 G HN 0.702 nan 8.290 nan 0.000 0.529 27 D N 0.420 120.792 120.400 -0.046 0.000 2.274 27 D HA 0.554 5.194 4.640 0.000 0.000 0.239 27 D C -0.572 175.709 176.300 -0.031 0.000 1.104 27 D CA -2.110 51.868 54.000 -0.036 0.000 0.840 27 D CB 1.726 42.503 40.800 -0.039 0.000 1.100 27 D HN 0.103 nan 8.370 nan 0.000 0.477 28 P HA 0.086 nan 4.420 nan 0.000 0.239 28 P C -0.818 176.473 177.300 -0.015 0.000 1.188 28 P CA 0.275 63.365 63.100 -0.016 0.000 0.794 28 P CB 0.226 31.920 31.700 -0.009 0.000 0.937 29 N N -3.045 115.645 118.700 -0.016 0.000 2.825 29 N HA 0.319 5.060 4.740 0.000 0.000 0.253 29 N C -2.784 172.715 175.510 -0.017 0.000 1.426 29 N CA -1.962 51.079 53.050 -0.014 0.000 0.851 29 N CB 0.141 38.622 38.487 -0.010 0.000 1.470 29 N HN -0.435 nan 8.380 nan 0.000 0.517 30 P HA -0.118 nan 4.420 nan 0.000 0.215 30 P C 0.642 177.932 177.300 -0.017 0.000 1.153 30 P CA 1.376 64.465 63.100 -0.018 0.000 0.853 30 P CB 0.209 31.902 31.700 -0.012 0.000 0.788 31 E N -0.490 119.702 120.200 -0.013 0.000 2.051 31 E HA -0.210 4.141 4.350 0.000 0.000 0.192 31 E C 2.093 178.686 176.600 -0.013 0.000 0.991 31 E CA 1.227 57.620 56.400 -0.011 0.000 0.799 31 E CB -0.987 28.708 29.700 -0.008 0.000 0.748 31 E HN 0.236 nan 8.360 nan 0.000 0.449 32 Q N 0.603 120.396 119.800 -0.013 0.000 2.119 32 Q HA -0.055 4.285 4.340 0.000 0.000 0.201 32 Q C 2.209 178.199 176.000 -0.018 0.000 0.972 32 Q CA 1.618 57.413 55.803 -0.013 0.000 0.847 32 Q CB -0.394 28.338 28.738 -0.009 0.000 0.903 32 Q HN 0.143 nan 8.270 nan 0.000 0.433 33 S N -0.815 114.870 115.700 -0.025 0.000 2.368 33 S HA -0.135 4.335 4.470 0.000 0.000 0.225 33 S C 1.729 176.308 174.600 -0.036 0.000 1.030 33 S CA 1.182 59.360 58.200 -0.036 0.000 0.999 33 S CB -0.378 62.795 63.200 -0.046 0.000 0.844 33 S HN 0.474 nan 8.310 nan 0.000 0.459 34 L N 1.593 122.799 121.223 -0.029 0.000 2.046 34 L HA 0.087 4.428 4.340 0.000 0.000 0.208 34 L C 2.519 179.376 176.870 -0.021 0.000 1.077 34 L CA 1.964 56.788 54.840 -0.026 0.000 0.747 34 L CB -1.018 41.029 42.059 -0.020 0.000 0.896 34 L HN 0.355 nan 8.230 nan 0.000 0.432 35 A N -0.600 122.210 122.820 -0.017 0.000 1.930 35 A HA -0.152 4.169 4.320 0.000 0.000 0.217 35 A C 2.255 179.832 177.584 -0.011 0.000 1.175 35 A CA 1.861 53.891 52.037 -0.013 0.000 0.627 35 A CB -0.764 18.230 19.000 -0.010 0.000 0.815 35 A HN 0.467 nan 8.150 nan 0.000 0.443 36 I N -0.650 119.912 120.570 -0.014 0.000 2.142 36 I HA -0.324 3.846 4.170 0.000 0.000 0.240 36 I C 2.762 178.871 176.117 -0.013 0.000 1.078 36 I CA 1.699 62.993 61.300 -0.010 0.000 1.343 36 I CB -0.308 37.681 38.000 -0.017 0.000 1.046 36 I HN 0.340 nan 8.210 nan 0.000 0.405 37 M N -0.450 119.133 119.600 -0.028 0.000 2.108 37 M HA -0.285 4.195 4.480 0.000 0.000 0.261 37 M C 2.400 178.688 176.300 -0.020 0.000 1.066 37 M CA 1.811 57.091 55.300 -0.033 0.000 1.107 37 M CB -0.450 32.122 32.600 -0.047 0.000 1.356 37 M HN 0.197 nan 8.290 nan 0.000 0.406 38 Q N 0.143 119.933 119.800 -0.016 0.000 2.079 38 Q HA -0.104 4.237 4.340 0.000 0.000 0.200 38 Q C 1.798 177.796 176.000 -0.003 0.000 0.974 38 Q CA 2.144 57.940 55.803 -0.012 0.000 0.840 38 Q CB -0.435 28.296 28.738 -0.012 0.000 0.898 38 Q HN 0.409 nan 8.270 nan 0.000 0.430 39 T N 0.893 115.448 114.554 0.002 0.000 2.720 39 T HA -0.134 4.217 4.350 0.000 0.000 0.268 39 T C 1.680 176.397 174.700 0.028 0.000 1.037 39 T CA 1.431 63.539 62.100 0.013 0.000 1.144 39 T CB -0.286 68.591 68.868 0.015 0.000 0.864 39 T HN 0.227 nan 8.240 nan 0.000 0.444 40 L N 0.193 121.436 121.223 0.033 0.000 2.017 40 L HA -0.060 4.280 4.340 0.000 0.000 0.208 40 L C 2.498 179.392 176.870 0.040 0.000 1.073 40 L CA 1.295 56.169 54.840 0.056 0.000 0.745 40 L CB -0.569 41.516 42.059 0.044 0.000 0.894 40 L HN 0.274 nan 8.230 nan 0.000 0.432 41 I N -0.222 120.355 120.570 0.011 0.000 2.226 41 I HA -0.289 3.881 4.170 0.000 0.000 0.245 41 I C 2.050 178.170 176.117 0.006 0.000 1.100 41 I CA 1.232 62.532 61.300 -0.000 0.000 1.374 41 I CB -0.407 37.584 38.000 -0.016 0.000 1.057 41 I HN 0.277 nan 8.210 nan 0.000 0.413 42 D N 1.100 121.504 120.400 0.007 0.000 2.178 42 D HA -0.097 4.543 4.640 0.000 0.000 0.202 42 D C 1.973 178.279 176.300 0.010 0.000 0.974 42 D CA 1.307 55.310 54.000 0.004 0.000 0.841 42 D CB -0.043 40.758 40.800 0.002 0.000 0.953 42 D HN 0.323 nan 8.370 nan 0.000 0.478 43 A N -0.642 122.191 122.820 0.022 0.000 2.251 43 A HA 0.454 4.774 4.320 0.000 0.000 0.209 43 A C 1.589 179.191 177.584 0.029 0.000 1.187 43 A CA 0.949 53.001 52.037 0.025 0.000 0.823 43 A CB -0.033 18.991 19.000 0.040 0.000 0.846 43 A HN 0.243 nan 8.150 nan 0.000 0.486 44 G N -2.099 106.721 108.800 0.035 0.000 2.154 44 G HA2 0.178 4.139 3.960 0.000 0.000 0.186 44 G HA3 0.178 4.139 3.960 0.000 0.000 0.186 44 G C 0.358 175.303 174.900 0.074 0.000 1.000 44 G CA -0.040 45.082 45.100 0.035 0.000 0.664 44 G HN 1.519 nan 8.290 nan 0.000 0.513 45 A N 0.453 123.329 122.820 0.093 0.000 2.566 45 A HA 0.447 4.767 4.320 0.000 0.000 0.245 45 A C 1.293 178.877 177.584 -0.000 0.000 1.056 45 A CA 1.058 53.142 52.037 0.077 0.000 0.757 45 A CB 0.246 19.254 19.000 0.012 0.000 0.979 45 A HN 0.258 nan 8.150 nan 0.000 0.508 46 D N 1.027 121.412 120.400 -0.024 0.000 2.234 46 D HA 0.230 4.870 4.640 0.000 0.000 0.205 46 D C 0.816 177.054 176.300 -0.103 0.000 0.962 46 D CA 1.857 55.818 54.000 -0.066 0.000 0.855 46 D CB 0.200 40.953 40.800 -0.078 0.000 0.951 46 D HN 0.759 nan 8.370 nan 0.000 0.500 47 A N -0.349 122.411 122.820 -0.100 0.000 2.581 47 A HA 0.644 4.964 4.320 0.000 0.000 0.290 47 A C -1.621 175.926 177.584 -0.062 0.000 1.119 47 A CA -0.635 51.358 52.037 -0.072 0.000 0.670 47 A CB 0.934 19.945 19.000 0.018 0.000 1.280 47 A HN 0.024 nan 8.150 nan 0.000 0.425 48 L N 0.584 121.795 121.223 -0.020 0.000 2.346 48 L HA 0.618 4.958 4.340 0.000 0.000 0.274 48 L C -0.027 176.883 176.870 0.067 0.000 1.007 48 L CA -0.434 54.395 54.840 -0.018 0.000 0.818 48 L CB 1.968 44.003 42.059 -0.040 0.000 1.284 48 L HN 0.865 nan 8.230 nan 0.000 0.424 49 E N 3.362 123.609 120.200 0.079 0.000 2.176 49 E HA 0.627 4.978 4.350 0.000 0.000 0.267 49 E C -1.691 174.959 176.600 0.084 0.000 0.893 49 E CA -0.561 55.961 56.400 0.202 0.000 0.761 49 E CB 1.682 31.596 29.700 0.356 0.000 1.133 49 E HN 0.456 nan 8.360 nan 0.000 0.409 50 L N 2.862 124.134 121.223 0.082 0.000 2.408 50 L HA 0.628 4.968 4.340 0.000 0.000 0.268 50 L C 0.141 177.038 176.870 0.044 0.000 0.986 50 L CA -0.962 53.803 54.840 -0.126 0.000 0.820 50 L CB 2.260 44.258 42.059 -0.100 0.000 1.303 50 L HN 0.613 nan 8.230 nan 0.000 0.411 51 G N 2.379 111.155 108.800 -0.040 0.000 2.432 51 G HA2 0.734 4.694 3.960 0.000 0.000 0.331 51 G HA3 0.734 4.694 3.960 0.000 0.000 0.331 51 G C -0.833 174.126 174.900 0.098 0.000 1.170 51 G CA -0.650 44.590 45.100 0.233 0.000 0.943 51 G HN 0.391 nan 8.290 nan 0.000 0.483 52 M N 2.405 122.100 119.600 0.158 0.000 2.300 52 M HA 0.306 4.787 4.480 0.000 0.000 0.348 52 M C -2.203 174.213 176.300 0.194 0.000 1.151 52 M CA -1.728 53.640 55.300 0.112 0.000 1.046 52 M CB 2.380 35.033 32.600 0.089 0.000 1.647 52 M HN 0.289 nan 8.290 nan 0.000 0.451 53 P HA 0.440 nan 4.420 nan 0.000 0.278 53 P C -1.519 175.880 177.300 0.165 0.000 1.238 53 P CA -0.129 63.000 63.100 0.048 0.000 0.794 53 P CB 0.440 32.137 31.700 -0.005 0.000 0.955 54 F N -1.782 118.167 119.950 -0.003 0.000 2.686 54 F HA 0.602 5.129 4.527 0.000 0.000 0.311 54 F C -0.736 175.044 175.800 -0.033 0.000 1.128 54 F CA -1.376 56.616 58.000 -0.013 0.000 0.946 54 F CB 0.944 39.937 39.000 -0.012 0.000 1.336 54 F HN 0.228 nan 8.300 nan 0.000 0.457 55 S N 1.028 116.816 115.700 0.147 0.000 2.452 55 S HA 0.437 4.907 4.470 0.000 0.000 0.284 55 S C -1.168 173.480 174.600 0.080 0.000 1.171 55 S CA -0.212 58.003 58.200 0.025 0.000 1.064 55 S CB 0.419 63.648 63.200 0.047 0.000 0.967 55 S HN 0.787 nan 8.310 nan 0.000 0.484 56 D N 5.231 125.604 120.400 -0.045 0.000 2.405 56 D HA 0.384 5.024 4.640 0.000 0.000 0.264 56 D C -1.981 174.294 176.300 -0.041 0.000 1.240 56 D CA -1.896 52.102 54.000 -0.004 0.000 0.893 56 D CB 1.581 42.374 40.800 -0.011 0.000 1.198 56 D HN 0.306 nan 8.370 nan 0.000 0.514 57 P HA 0.054 nan 4.420 nan 0.000 0.236 57 P C 1.539 178.826 177.300 -0.021 0.000 1.177 57 P CA 0.209 63.293 63.100 -0.025 0.000 0.773 57 P CB 0.587 32.279 31.700 -0.013 0.000 0.878 58 L N -1.119 120.096 121.223 -0.013 0.000 2.478 58 L HA 0.102 4.443 4.340 0.000 0.000 0.223 58 L C 1.279 178.140 176.870 -0.016 0.000 1.140 58 L CA -0.236 54.598 54.840 -0.009 0.000 0.842 58 L CB -0.646 41.413 42.059 0.001 0.000 0.953 58 L HN -0.106 nan 8.230 nan 0.000 0.452 59 A N 0.034 122.835 122.820 -0.031 0.000 2.445 59 A HA 0.087 4.407 4.320 0.000 0.000 0.242 59 A C -0.258 177.307 177.584 -0.032 0.000 1.075 59 A CA -0.058 51.956 52.037 -0.038 0.000 0.777 59 A CB 0.075 19.029 19.000 -0.078 0.000 1.013 59 A HN 0.087 nan 8.150 nan 0.000 0.493 60 D N 1.116 121.504 120.400 -0.020 0.000 2.427 60 D HA 0.508 5.148 4.640 0.000 0.000 0.226 60 D C 0.091 176.381 176.300 -0.016 0.000 1.076 60 D CA 0.807 54.798 54.000 -0.014 0.000 0.849 60 D CB 1.232 42.032 40.800 -0.001 0.000 1.052 60 D HN 0.851 nan 8.370 nan 0.000 0.515 61 G N 3.437 112.222 108.800 -0.026 0.000 3.411 61 G HA2 0.050 4.010 3.960 0.000 0.000 0.241 61 G HA3 0.050 4.010 3.960 0.000 0.000 0.241 61 G C -2.263 172.614 174.900 -0.039 0.000 3.906 61 G CA -0.630 44.452 45.100 -0.029 0.000 0.435 61 G HN 0.166 nan 8.290 nan 0.000 0.284 62 P HA -0.092 nan 4.420 nan 0.000 0.216 62 P C 2.116 179.395 177.300 -0.037 0.000 1.150 62 P CA 1.744 64.823 63.100 -0.035 0.000 0.837 62 P CB 0.334 32.016 31.700 -0.030 0.000 0.786 63 T N -0.030 114.505 114.554 -0.032 0.000 2.643 63 T HA -0.100 4.251 4.350 0.000 0.000 0.264 63 T C 1.753 176.445 174.700 -0.014 0.000 1.045 63 T CA 1.073 63.159 62.100 -0.023 0.000 1.155 63 T CB -0.766 68.091 68.868 -0.019 0.000 0.863 63 T HN -0.015 nan 8.240 nan 0.000 0.420 64 I N 1.401 121.960 120.570 -0.018 0.000 2.394 64 I HA -0.113 4.057 4.170 0.000 0.000 0.251 64 I C 2.648 178.725 176.117 -0.067 0.000 1.136 64 I CA 1.238 62.530 61.300 -0.015 0.000 1.425 64 I CB -1.013 36.962 38.000 -0.040 0.000 1.079 64 I HN 0.347 nan 8.210 nan 0.000 0.425 65 Q N 0.589 120.339 119.800 -0.083 0.000 2.079 65 Q HA -0.130 4.211 4.340 0.000 0.000 0.200 65 Q C 2.291 178.242 176.000 -0.083 0.000 0.974 65 Q CA 1.785 57.524 55.803 -0.106 0.000 0.840 65 Q CB -0.303 28.383 28.738 -0.087 0.000 0.898 65 Q HN 0.578 nan 8.270 nan 0.000 0.430 66 G N 0.442 109.209 108.800 -0.056 0.000 2.408 66 G HA2 -0.143 3.817 3.960 0.000 0.000 0.217 66 G HA3 -0.143 3.817 3.960 0.000 0.000 0.217 66 G C 1.520 176.396 174.900 -0.040 0.000 1.150 66 G CA 0.912 45.985 45.100 -0.045 0.000 0.776 66 G HN 0.420 nan 8.290 nan 0.000 0.542 67 A N 1.458 124.259 122.820 -0.031 0.000 1.877 67 A HA -0.111 4.209 4.320 0.000 0.000 0.216 67 A C 2.308 179.866 177.584 -0.044 0.000 1.186 67 A CA 1.823 53.848 52.037 -0.021 0.000 0.620 67 A CB -0.496 18.517 19.000 0.022 0.000 0.822 67 A HN 0.337 nan 8.150 nan 0.000 0.443 68 N N 0.238 118.889 118.700 -0.080 0.000 2.043 68 N HA -0.136 4.605 4.740 0.000 0.000 0.193 68 N C 1.768 177.228 175.510 -0.083 0.000 1.037 68 N CA 1.632 54.609 53.050 -0.120 0.000 0.851 68 N CB -0.549 37.792 38.487 -0.243 0.000 1.027 68 N HN 0.509 nan 8.380 nan 0.000 0.422 69 L N 1.073 122.252 121.223 -0.074 0.000 2.012 69 L HA -0.150 4.190 4.340 0.000 0.000 0.210 69 L C 2.644 179.493 176.870 -0.035 0.000 1.073 69 L CA 1.210 56.020 54.840 -0.051 0.000 0.748 69 L CB -0.359 41.672 42.059 -0.046 0.000 0.891 69 L HN 0.147 nan 8.230 nan 0.000 0.431 70 R N -0.049 120.431 120.500 -0.033 0.000 2.082 70 R HA -0.193 4.147 4.340 0.000 0.000 0.234 70 R C 2.418 178.705 176.300 -0.022 0.000 1.136 70 R CA 1.592 57.677 56.100 -0.025 0.000 0.935 70 R CB -0.704 29.582 30.300 -0.023 0.000 0.842 70 R HN 0.381 nan 8.270 nan 0.000 0.430 71 A N 1.190 123.995 122.820 -0.026 0.000 1.940 71 A HA -0.156 4.164 4.320 0.000 0.000 0.219 71 A C 2.228 179.803 177.584 -0.014 0.000 1.176 71 A CA 1.348 53.371 52.037 -0.022 0.000 0.631 71 A CB -0.550 18.434 19.000 -0.027 0.000 0.814 71 A HN 0.204 nan 8.150 nan 0.000 0.446 72 L N -1.154 120.059 121.223 -0.015 0.000 2.109 72 L HA -0.106 4.234 4.340 0.000 0.000 0.207 72 L C 3.040 179.908 176.870 -0.003 0.000 1.086 72 L CA 0.858 55.696 54.840 -0.004 0.000 0.760 72 L CB -0.474 41.582 42.059 -0.005 0.000 0.910 72 L HN 0.419 nan 8.230 nan 0.000 0.437 73 A N 0.073 122.888 122.820 -0.009 0.000 2.019 73 A HA -0.082 4.238 4.320 0.000 0.000 0.219 73 A C 2.227 179.809 177.584 -0.004 0.000 1.164 73 A CA 1.516 53.549 52.037 -0.006 0.000 0.644 73 A CB -0.499 18.496 19.000 -0.009 0.000 0.805 73 A HN 0.378 nan 8.150 nan 0.000 0.449 74 A N -1.521 121.296 122.820 -0.006 0.000 2.278 74 A HA 0.345 4.665 4.320 0.000 0.000 0.212 74 A C 0.734 178.317 177.584 -0.001 0.000 1.213 74 A CA 0.544 52.578 52.037 -0.004 0.000 0.840 74 A CB -0.117 18.878 19.000 -0.008 0.000 0.866 74 A HN 0.279 nan 8.150 nan 0.000 0.489 75 K N -0.223 120.178 120.400 0.002 0.000 3.251 75 K HA -0.106 4.214 4.320 0.000 0.000 0.282 75 K C -0.245 176.361 176.600 0.009 0.000 1.201 75 K CA 1.178 57.470 56.287 0.008 0.000 0.827 75 K CB -3.205 29.299 32.500 0.008 0.000 1.286 75 K HN 0.506 nan 8.250 nan 0.000 0.503 76 T N 1.752 116.310 114.554 0.006 0.000 2.884 76 T HA 0.381 4.732 4.350 0.000 0.000 0.298 76 T C 0.881 175.592 174.700 0.019 0.000 0.998 76 T CA 0.437 62.540 62.100 0.005 0.000 1.124 76 T CB 1.165 70.029 68.868 -0.005 0.000 0.931 76 T HN 0.407 nan 8.240 nan 0.000 0.531 77 T N 0.740 115.308 114.554 0.023 0.000 2.907 77 T HA 0.494 4.844 4.350 0.000 0.000 0.290 77 T C -2.284 172.437 174.700 0.036 0.000 1.066 77 T CA -2.132 59.993 62.100 0.041 0.000 1.012 77 T CB 1.591 70.488 68.868 0.048 0.000 1.184 77 T HN 0.078 nan 8.240 nan 0.000 0.522 78 P HA -0.038 nan 4.420 nan 0.000 0.215 78 P C 0.908 178.275 177.300 0.112 0.000 1.153 78 P CA 1.035 64.169 63.100 0.057 0.000 0.853 78 P CB -0.045 31.752 31.700 0.161 0.000 0.788 79 D N -0.724 119.766 120.400 0.150 0.000 2.104 79 D HA -0.146 4.494 4.640 0.000 0.000 0.194 79 D C 1.986 178.359 176.300 0.122 0.000 0.994 79 D CA 1.056 55.157 54.000 0.169 0.000 0.830 79 D CB -0.781 40.078 40.800 0.099 0.000 0.959 79 D HN 0.160 nan 8.370 nan 0.000 0.452 80 I N 0.326 120.932 120.570 0.060 0.000 2.179 80 I HA -0.304 3.866 4.170 0.000 0.000 0.242 80 I C 2.443 178.558 176.117 -0.003 0.000 1.088 80 I CA 0.643 61.959 61.300 0.028 0.000 1.357 80 I CB -0.121 37.886 38.000 0.013 0.000 1.051 80 I HN 0.097 nan 8.210 nan 0.000 0.409 81 C N 0.404 119.668 119.300 -0.059 0.000 2.398 81 C HA -0.232 4.228 4.460 0.000 0.000 0.276 81 C C 2.645 177.529 174.990 -0.177 0.000 1.222 81 C CA 0.858 59.779 59.018 -0.161 0.000 1.746 81 C CB -1.273 26.306 27.740 -0.269 0.000 2.039 81 C HN 0.410 nan 8.230 nan 0.000 0.470 82 F N 1.141 121.062 119.950 -0.048 0.000 2.171 82 F HA -0.097 4.430 4.527 0.000 0.000 0.300 82 F C 2.360 178.123 175.800 -0.062 0.000 1.090 82 F CA 1.640 59.592 58.000 -0.081 0.000 1.293 82 F CB -0.831 38.102 39.000 -0.113 0.000 1.013 82 F HN 0.372 nan 8.300 nan 0.000 0.486 83 E N 0.102 120.379 120.200 0.129 0.000 2.110 83 E HA -0.182 4.168 4.350 0.000 0.000 0.193 83 E C 2.286 178.902 176.600 0.027 0.000 0.988 83 E CA 1.089 57.526 56.400 0.061 0.000 0.804 83 E CB -0.298 29.426 29.700 0.040 0.000 0.745 83 E HN 0.393 nan 8.360 nan 0.000 0.458 84 L N 0.516 121.743 121.223 0.006 0.000 2.072 84 L HA -0.134 4.206 4.340 0.000 0.000 0.205 84 L C 2.442 179.302 176.870 -0.017 0.000 1.079 84 L CA 0.777 55.608 54.840 -0.014 0.000 0.752 84 L CB -0.363 41.676 42.059 -0.034 0.000 0.906 84 L HN 0.154 nan 8.230 nan 0.000 0.436 85 I N 0.363 120.921 120.570 -0.019 0.000 2.194 85 I HA -0.327 3.843 4.170 0.000 0.000 0.246 85 I C 2.783 178.904 176.117 0.007 0.000 1.093 85 I CA 1.388 62.681 61.300 -0.012 0.000 1.355 85 I CB -0.449 37.548 38.000 -0.005 0.000 1.046 85 I HN 0.217 nan 8.210 nan 0.000 0.413 86 A N -0.126 122.710 122.820 0.026 0.000 1.969 86 A HA -0.224 4.096 4.320 0.000 0.000 0.218 86 A C 2.239 179.823 177.584 0.001 0.000 1.169 86 A CA 1.390 53.437 52.037 0.015 0.000 0.635 86 A CB -0.460 18.550 19.000 0.017 0.000 0.810 86 A HN 0.490 nan 8.150 nan 0.000 0.445 87 Q N -0.661 119.138 119.800 -0.002 0.000 2.123 87 Q HA -0.042 4.299 4.340 0.000 0.000 0.199 87 Q C 1.873 177.866 176.000 -0.012 0.000 0.966 87 Q CA 0.970 56.769 55.803 -0.007 0.000 0.845 87 Q CB -0.167 28.566 28.738 -0.008 0.000 0.907 87 Q HN 0.569 nan 8.270 nan 0.000 0.439 88 I N 0.822 121.382 120.570 -0.016 0.000 2.286 88 I HA -0.229 3.941 4.170 0.000 0.000 0.248 88 I C 2.389 178.492 176.117 -0.023 0.000 1.115 88 I CA 1.251 62.538 61.300 -0.022 0.000 1.392 88 I CB -0.731 37.252 38.000 -0.029 0.000 1.065 88 I HN 0.172 nan 8.210 nan 0.000 0.418 89 R N 2.006 122.494 120.500 -0.019 0.000 2.075 89 R HA -0.041 4.299 4.340 0.000 0.000 0.232 89 R C 2.225 178.513 176.300 -0.019 0.000 1.126 89 R CA 1.881 57.969 56.100 -0.021 0.000 0.963 89 R CB -0.718 29.573 30.300 -0.015 0.000 0.858 89 R HN 0.261 nan 8.270 nan 0.000 0.435 90 A N 0.418 123.229 122.820 -0.015 0.000 1.898 90 A HA -0.111 4.209 4.320 0.000 0.000 0.216 90 A C 2.209 179.785 177.584 -0.014 0.000 1.181 90 A CA 1.663 53.692 52.037 -0.013 0.000 0.620 90 A CB -0.502 18.492 19.000 -0.010 0.000 0.819 90 A HN 0.340 nan 8.150 nan 0.000 0.442 91 R N 0.561 121.052 120.500 -0.015 0.000 2.193 91 R HA 0.039 4.379 4.340 0.000 0.000 0.213 91 R C -0.479 175.809 176.300 -0.019 0.000 1.055 91 R CA 1.103 57.194 56.100 -0.016 0.000 0.995 91 R CB -0.123 30.168 30.300 -0.015 0.000 0.893 91 R HN 0.515 nan 8.270 nan 0.000 0.459 92 N N 0.286 118.971 118.700 -0.024 0.000 2.733 92 N HA 0.159 4.899 4.740 0.000 0.000 0.271 92 N C -2.481 173.007 175.510 -0.035 0.000 1.720 92 N CA -1.131 51.901 53.050 -0.030 0.000 0.803 92 N CB 1.824 40.291 38.487 -0.034 0.000 1.208 92 N HN 0.048 nan 8.380 nan 0.000 0.498 93 P HA -0.093 nan 4.420 nan 0.000 0.219 93 P C 0.873 178.148 177.300 -0.042 0.000 1.146 93 P CA 1.334 64.416 63.100 -0.031 0.000 0.808 93 P CB 0.528 32.215 31.700 -0.023 0.000 0.779 94 E N -1.757 118.414 120.200 -0.048 0.000 2.400 94 E HA 0.037 4.388 4.350 0.000 0.000 0.195 94 E C 0.117 176.660 176.600 -0.095 0.000 1.012 94 E CA 0.256 56.618 56.400 -0.063 0.000 0.875 94 E CB -0.146 29.523 29.700 -0.052 0.000 0.859 94 E HN 0.156 nan 8.360 nan 0.000 0.498 95 T N 3.982 118.482 114.554 -0.090 0.000 2.799 95 T HA 0.128 4.478 4.350 0.000 0.000 0.296 95 T C -2.444 172.159 174.700 -0.162 0.000 0.947 95 T CA -1.288 60.744 62.100 -0.113 0.000 1.141 95 T CB 0.831 69.650 68.868 -0.081 0.000 0.891 95 T HN -0.071 nan 8.240 nan 0.000 0.533 96 P HA 0.292 nan 4.420 nan 0.000 0.268 96 P C -0.610 176.551 177.300 -0.231 0.000 1.205 96 P CA -0.144 62.699 63.100 -0.428 0.000 0.771 96 P CB 0.420 31.581 31.700 -0.899 0.000 0.858 97 I N 2.131 122.610 120.570 -0.152 0.000 2.468 97 I HA 0.447 4.617 4.170 0.000 0.000 0.285 97 I C 0.471 176.644 176.117 0.094 0.000 1.039 97 I CA -0.371 60.921 61.300 -0.014 0.000 1.074 97 I CB 2.062 40.049 38.000 -0.022 0.000 1.228 97 I HN 0.337 nan 8.210 nan 0.000 0.436 98 G N 6.986 115.897 108.800 0.186 0.000 2.415 98 G HA2 0.716 4.676 3.960 0.000 0.000 0.327 98 G HA3 0.716 4.676 3.960 0.000 0.000 0.327 98 G C -0.850 174.152 174.900 0.169 0.000 1.182 98 G CA -0.536 44.712 45.100 0.247 0.000 0.924 98 G HN 0.392 nan 8.290 nan 0.000 0.470 99 L N 2.000 123.307 121.223 0.140 0.000 2.295 99 L HA 0.460 4.800 4.340 0.000 0.000 0.285 99 L C -0.185 176.771 176.870 0.144 0.000 1.035 99 L CA -0.747 54.171 54.840 0.130 0.000 0.806 99 L CB 1.906 44.036 42.059 0.119 0.000 1.214 99 L HN 0.284 nan 8.230 nan 0.000 0.426 100 L N 5.065 126.411 121.223 0.205 0.000 2.276 100 L HA 0.481 4.822 4.340 0.000 0.000 0.286 100 L C -0.808 176.149 176.870 0.145 0.000 1.024 100 L CA -0.305 54.628 54.840 0.155 0.000 0.826 100 L CB 0.843 43.045 42.059 0.238 0.000 1.211 100 L HN 0.593 nan 8.230 nan 0.000 0.422 101 M N 4.045 123.650 119.600 0.008 0.000 2.535 101 M HA 0.368 4.848 4.480 0.000 0.000 0.314 101 M C -0.969 175.249 176.300 -0.137 0.000 1.153 101 M CA -0.502 54.803 55.300 0.009 0.000 0.924 101 M CB 1.823 34.347 32.600 -0.127 0.000 1.710 101 M HN 0.298 nan 8.290 nan 0.000 0.451 102 Y N 0.079 120.332 120.300 -0.078 0.000 2.301 102 Y HA 0.372 4.922 4.550 0.000 0.000 0.325 102 Y C 1.485 177.218 175.900 -0.279 0.000 1.203 102 Y CA 0.378 58.374 58.100 -0.173 0.000 1.255 102 Y CB 1.012 39.364 38.460 -0.180 0.000 1.232 102 Y HN 0.889 nan 8.280 nan 0.000 0.501 103 A N 2.437 125.178 122.820 -0.132 0.000 1.948 103 A HA -0.334 3.986 4.320 0.000 0.000 0.220 103 A C 1.982 179.573 177.584 0.012 0.000 1.177 103 A CA 2.139 54.109 52.037 -0.112 0.000 0.636 103 A CB -1.018 18.045 19.000 0.105 0.000 0.815 103 A HN 0.983 nan 8.150 nan 0.000 0.449 104 N N 1.050 119.744 118.700 -0.010 0.000 2.064 104 N HA -0.244 4.496 4.740 0.000 0.000 0.200 104 N C 1.342 176.823 175.510 -0.047 0.000 1.028 104 N CA 2.419 55.448 53.050 -0.034 0.000 0.880 104 N CB -1.080 37.252 38.487 -0.260 0.000 1.062 104 N HN 0.498 nan 8.380 nan 0.000 0.454 105 L N -0.357 120.760 121.223 -0.177 0.000 2.291 105 L HA 0.025 4.365 4.340 0.000 0.000 0.214 105 L C 2.075 178.838 176.870 -0.178 0.000 1.120 105 L CA 0.406 55.173 54.840 -0.121 0.000 0.799 105 L CB -0.160 41.844 42.059 -0.092 0.000 0.925 105 L HN 0.105 nan 8.230 nan 0.000 0.446 106 V N -1.377 118.303 119.914 -0.389 0.000 2.407 106 V HA -0.263 3.857 4.120 0.000 0.000 0.245 106 V C 2.083 178.080 176.094 -0.162 0.000 1.041 106 V CA 1.519 63.472 62.300 -0.578 0.000 1.040 106 V CB -0.674 30.755 31.823 -0.656 0.000 0.671 106 V HN 0.304 nan 8.190 nan 0.000 0.455 107 Y N 0.712 121.010 120.300 -0.004 0.000 2.293 107 Y HA -0.134 4.416 4.550 0.000 0.000 0.291 107 Y C 2.588 178.500 175.900 0.020 0.000 1.137 107 Y CA 1.036 59.149 58.100 0.022 0.000 1.202 107 Y CB -0.495 37.982 38.460 0.028 0.000 0.990 107 Y HN 0.205 nan 8.280 nan 0.000 0.537 108 A N 0.530 123.456 122.820 0.177 0.000 1.948 108 A HA -0.199 4.122 4.320 0.000 0.000 0.220 108 A C 1.927 179.577 177.584 0.110 0.000 1.177 108 A CA 1.820 53.927 52.037 0.118 0.000 0.636 108 A CB -0.350 18.699 19.000 0.083 0.000 0.815 108 A HN 0.438 nan 8.150 nan 0.000 0.449 109 R N -1.519 119.057 120.500 0.126 0.000 2.577 109 R HA 0.386 4.727 4.340 0.000 0.000 0.344 109 R C 0.191 176.559 176.300 0.114 0.000 1.037 109 R CA 0.403 56.570 56.100 0.112 0.000 1.102 109 R CB 0.457 30.827 30.300 0.117 0.000 1.313 109 R HN 0.670 nan 8.270 nan 0.000 0.561 110 G N 0.953 109.830 108.800 0.130 0.000 2.911 110 G HA2 -0.160 3.800 3.960 0.000 0.000 0.686 110 G HA3 -0.160 3.800 3.960 0.000 0.000 0.686 110 G C 0.382 175.367 174.900 0.142 0.000 1.136 110 G CA -0.902 44.271 45.100 0.122 0.000 0.764 110 G HN 0.061 nan 8.290 nan 0.000 0.626 111 I N 0.882 121.516 120.570 0.107 0.000 2.163 111 I HA -0.103 4.067 4.170 0.000 0.000 0.240 111 I C 2.507 178.807 176.117 0.303 0.000 1.081 111 I CA 1.576 62.959 61.300 0.139 0.000 1.353 111 I CB -0.314 37.626 38.000 -0.100 0.000 1.054 111 I HN 0.602 nan 8.210 nan 0.000 0.407 112 D N 0.952 121.476 120.400 0.207 0.000 2.106 112 D HA -0.258 4.382 4.640 0.000 0.000 0.191 112 D C 1.724 178.072 176.300 0.080 0.000 0.997 112 D CA 1.695 55.859 54.000 0.274 0.000 0.834 112 D CB -0.420 40.542 40.800 0.269 0.000 0.956 112 D HN 0.302 nan 8.370 nan 0.000 0.448 113 D N -1.178 119.255 120.400 0.055 0.000 2.116 113 D HA -0.209 4.431 4.640 0.000 0.000 0.193 113 D C 1.890 178.137 176.300 -0.089 0.000 0.998 113 D CA 0.908 54.879 54.000 -0.048 0.000 0.836 113 D CB -0.254 40.557 40.800 0.019 0.000 0.951 113 D HN 0.201 nan 8.370 nan 0.000 0.449 114 F N -0.628 119.287 119.950 -0.058 0.000 2.113 114 F HA -0.154 4.373 4.527 0.001 0.000 0.297 114 F C 1.728 177.431 175.800 -0.161 0.000 1.103 114 F CA 1.316 59.274 58.000 -0.069 0.000 1.248 114 F CB -0.389 38.601 39.000 -0.017 0.000 0.999 114 F HN 0.027 nan 8.300 nan 0.000 0.475 115 Y N 0.267 120.586 120.300 0.031 0.000 2.352 115 Y HA -0.195 4.355 4.550 0.000 0.000 0.292 115 Y C 2.641 178.237 175.900 -0.506 0.000 1.136 115 Y CA 1.646 59.700 58.100 -0.077 0.000 1.227 115 Y CB -0.726 37.852 38.460 0.197 0.000 0.991 115 Y HN 0.241 nan 8.280 nan 0.000 0.545 116 Q N 0.471 119.762 119.800 -0.848 0.000 2.079 116 Q HA -0.178 4.162 4.340 0.000 0.000 0.200 116 Q C 2.085 177.707 176.000 -0.631 0.000 0.974 116 Q CA 1.338 56.456 55.803 -1.141 0.000 0.840 116 Q CB 0.022 28.052 28.738 -1.181 0.000 0.898 116 Q HN 0.405 nan 8.270 nan 0.000 0.430 117 R N -0.613 119.473 120.500 -0.691 0.000 2.120 117 R HA -0.110 4.230 4.340 0.000 0.000 0.234 117 R C 2.480 178.269 176.300 -0.852 0.000 1.123 117 R CA 1.314 56.847 56.100 -0.946 0.000 0.975 117 R CB -0.357 28.992 30.300 -1.585 0.000 0.866 117 R HN 0.359 nan 8.270 nan 0.000 0.446 118 C N 0.488 119.437 119.300 -0.585 0.000 2.432 118 C HA -0.141 4.320 4.460 0.000 0.000 0.277 118 C C 2.731 177.661 174.990 -0.100 0.000 1.249 118 C CA 0.711 59.617 59.018 -0.186 0.000 1.725 118 C CB -0.856 26.800 27.740 -0.140 0.000 2.028 118 C HN 0.561 nan 8.230 nan 0.000 0.477 119 Q N 1.334 121.075 119.800 -0.099 0.000 2.014 119 Q HA -0.306 4.034 4.340 0.000 0.000 0.207 119 Q C 2.332 178.298 176.000 -0.058 0.000 0.993 119 Q CA 2.191 57.982 55.803 -0.020 0.000 0.850 119 Q CB -0.328 28.435 28.738 0.042 0.000 0.916 119 Q HN 0.684 nan 8.270 nan 0.000 0.417 120 K N -0.499 119.821 120.400 -0.135 0.000 2.074 120 K HA -0.180 4.140 4.320 0.000 0.000 0.209 120 K C 1.741 178.289 176.600 -0.087 0.000 1.048 120 K CA 1.405 57.620 56.287 -0.121 0.000 0.926 120 K CB -0.247 32.136 32.500 -0.195 0.000 0.713 120 K HN 0.310 nan 8.250 nan 0.000 0.444 121 A N -0.086 122.679 122.820 -0.091 0.000 2.167 121 A HA 0.148 4.468 4.320 0.000 0.000 0.214 121 A C 1.377 178.968 177.584 0.011 0.000 1.151 121 A CA 1.044 53.080 52.037 -0.001 0.000 0.735 121 A CB -0.361 18.724 19.000 0.141 0.000 0.802 121 A HN 0.613 nan 8.150 nan 0.000 0.467 122 G N -1.459 107.341 108.800 0.000 0.000 2.132 122 G HA2 -0.180 3.780 3.960 0.000 0.000 0.234 122 G HA3 -0.180 3.780 3.960 0.000 0.000 0.234 122 G C 0.152 175.059 174.900 0.012 0.000 0.989 122 G CA 0.059 45.162 45.100 0.004 0.000 0.676 122 G HN 0.737 nan 8.290 nan 0.000 0.522 123 V N 1.049 120.982 119.914 0.030 0.000 2.655 123 V HA 0.164 4.284 4.120 0.000 0.000 0.300 123 V C 1.348 177.482 176.094 0.066 0.000 1.044 123 V CA 0.760 63.088 62.300 0.046 0.000 1.095 123 V CB 1.219 33.078 31.823 0.060 0.000 0.952 123 V HN 0.359 nan 8.190 nan 0.000 0.485 124 D N 1.887 122.331 120.400 0.074 0.000 2.197 124 D HA 0.044 4.684 4.640 0.000 0.000 0.212 124 D C 0.835 177.276 176.300 0.235 0.000 0.963 124 D CA 1.042 55.115 54.000 0.123 0.000 0.864 124 D CB 0.541 41.342 40.800 0.002 0.000 1.009 124 D HN 0.681 nan 8.370 nan 0.000 0.479 125 S N -0.241 115.614 115.700 0.259 0.000 2.599 125 S HA 0.632 5.103 4.470 0.000 0.000 0.287 125 S C -0.732 173.944 174.600 0.126 0.000 1.105 125 S CA -0.807 57.507 58.200 0.190 0.000 0.899 125 S CB 2.795 66.065 63.200 0.117 0.000 1.100 125 S HN -0.132 nan 8.310 nan 0.000 0.482 126 V N 2.191 122.157 119.914 0.087 0.000 2.525 126 V HA 0.526 4.646 4.120 0.000 0.000 0.299 126 V C -1.147 174.900 176.094 -0.078 0.000 1.034 126 V CA -0.647 61.685 62.300 0.053 0.000 0.863 126 V CB 1.391 33.285 31.823 0.119 0.000 0.999 126 V HN 0.897 nan 8.190 nan 0.000 0.423 127 L N 6.713 127.869 121.223 -0.112 0.000 2.265 127 L HA 0.592 4.932 4.340 0.000 0.000 0.289 127 L C -0.460 176.250 176.870 -0.266 0.000 1.033 127 L CA 0.037 54.745 54.840 -0.220 0.000 0.814 127 L CB 0.955 42.930 42.059 -0.139 0.000 1.203 127 L HN 0.438 nan 8.230 nan 0.000 0.423 128 I N 6.227 126.572 120.570 -0.375 0.000 2.291 128 I HA 0.214 4.384 4.170 0.000 0.000 0.292 128 I C 1.463 177.307 176.117 -0.455 0.000 1.064 128 I CA -0.043 60.975 61.300 -0.469 0.000 1.269 128 I CB 0.505 38.073 38.000 -0.721 0.000 1.418 128 I HN 0.850 nan 8.210 nan 0.000 0.485 129 A N 5.811 128.307 122.820 -0.540 0.000 1.972 129 A HA -0.145 4.175 4.320 0.000 0.000 0.219 129 A C 1.128 178.421 177.584 -0.484 0.000 1.169 129 A CA 1.630 53.296 52.037 -0.619 0.000 0.635 129 A CB -0.294 18.044 19.000 -1.102 0.000 0.810 129 A HN 0.772 nan 8.150 nan 0.000 0.446 130 D N -1.426 118.720 120.400 -0.423 0.000 2.623 130 D HA 0.314 4.955 4.640 0.000 0.000 0.252 130 D C -0.578 175.653 176.300 -0.116 0.000 1.294 130 D CA -0.193 53.689 54.000 -0.196 0.000 0.824 130 D CB -0.180 40.597 40.800 -0.038 0.000 1.070 130 D HN 0.041 nan 8.370 nan 0.000 0.487 131 V N 1.952 121.766 119.914 -0.166 0.000 2.525 131 V HA 0.408 4.528 4.120 0.000 0.000 0.299 131 V C -2.269 173.801 176.094 -0.039 0.000 1.034 131 V CA -1.401 60.844 62.300 -0.091 0.000 0.863 131 V CB 2.389 34.096 31.823 -0.194 0.000 0.999 131 V HN 0.051 nan 8.190 nan 0.000 0.423 132 P HA 0.179 nan 4.420 nan 0.000 0.274 132 P C 1.131 178.473 177.300 0.070 0.000 1.231 132 P CA -0.061 63.059 63.100 0.035 0.000 0.790 132 P CB 0.946 32.658 31.700 0.021 0.000 0.951 133 T N -0.384 114.198 114.554 0.047 0.000 2.685 133 T HA -0.285 4.065 4.350 0.000 0.000 0.268 133 T C 1.312 175.992 174.700 -0.033 0.000 1.034 133 T CA 1.990 64.060 62.100 -0.051 0.000 1.149 133 T CB -1.558 67.124 68.868 -0.310 0.000 0.860 133 T HN 0.630 nan 8.240 nan 0.000 0.449 134 N N 1.216 119.899 118.700 -0.029 0.000 2.571 134 N HA -0.010 4.730 4.740 0.000 0.000 0.189 134 N C 1.223 176.750 175.510 0.029 0.000 1.154 134 N CA 0.512 53.553 53.050 -0.016 0.000 0.907 134 N CB -0.206 38.267 38.487 -0.025 0.000 0.977 134 N HN 0.611 nan 8.380 nan 0.000 0.449 135 E N -0.484 119.758 120.200 0.069 0.000 2.603 135 E HA 0.068 4.418 4.350 0.000 0.000 0.211 135 E C 0.294 177.016 176.600 0.204 0.000 0.995 135 E CA -0.137 56.334 56.400 0.118 0.000 0.990 135 E CB 0.587 30.360 29.700 0.120 0.000 1.036 135 E HN 0.520 nan 8.360 nan 0.000 0.475 136 S N -0.273 115.554 115.700 0.212 0.000 2.605 136 S HA -0.008 4.462 4.470 0.000 0.000 0.217 136 S C 1.512 176.305 174.600 0.322 0.000 0.958 136 S CA -0.149 58.263 58.200 0.353 0.000 0.919 136 S CB 0.175 63.619 63.200 0.407 0.000 0.780 136 S HN 0.032 nan 8.310 nan 0.000 0.507 137 Q N 2.736 122.642 119.800 0.178 0.000 2.062 137 Q HA -0.079 4.261 4.340 0.000 0.000 0.209 137 Q C -0.522 175.492 176.000 0.023 0.000 0.996 137 Q CA 2.465 58.319 55.803 0.084 0.000 0.859 137 Q CB -1.701 27.062 28.738 0.041 0.000 0.920 137 Q HN 0.522 nan 8.270 nan 0.000 0.415 138 P HA -0.101 nan 4.420 nan 0.000 0.225 138 P C 0.561 177.652 177.300 -0.350 0.000 1.156 138 P CA 1.115 64.072 63.100 -0.238 0.000 0.787 138 P CB 0.001 31.488 31.700 -0.354 0.000 0.802 139 F N -0.093 119.815 119.950 -0.071 0.000 2.128 139 F HA -0.094 4.433 4.527 0.000 0.000 0.295 139 F C 2.572 178.218 175.800 -0.257 0.000 1.100 139 F CA 0.910 58.827 58.000 -0.138 0.000 1.260 139 F CB -1.659 37.342 39.000 0.001 0.000 1.009 139 F HN -0.312 nan 8.300 nan 0.000 0.476 140 V N 0.225 120.201 119.914 0.103 0.000 2.343 140 V HA -0.311 3.809 4.120 0.000 0.000 0.247 140 V C 2.572 178.637 176.094 -0.048 0.000 1.051 140 V CA 1.797 64.132 62.300 0.059 0.000 1.036 140 V CB -1.339 30.571 31.823 0.145 0.000 0.654 140 V HN 0.368 nan 8.190 nan 0.000 0.451 141 A N 0.064 122.839 122.820 -0.075 0.000 1.858 141 A HA -0.118 4.202 4.320 0.000 0.000 0.216 141 A C 2.451 179.937 177.584 -0.163 0.000 1.190 141 A CA 2.137 54.111 52.037 -0.104 0.000 0.617 141 A CB -0.925 18.021 19.000 -0.091 0.000 0.827 141 A HN 0.567 nan 8.150 nan 0.000 0.443 142 A N -0.167 122.510 122.820 -0.238 0.000 1.908 142 A HA 0.126 4.446 4.320 0.000 0.000 0.218 142 A C 2.510 179.937 177.584 -0.261 0.000 1.181 142 A CA 2.243 54.147 52.037 -0.223 0.000 0.627 142 A CB -1.068 17.759 19.000 -0.289 0.000 0.818 142 A HN 1.104 nan 8.150 nan 0.000 0.445 143 A N -0.240 122.268 122.820 -0.520 0.000 1.883 143 A HA -0.208 4.112 4.320 0.000 0.000 0.217 143 A C 1.989 179.572 177.584 -0.002 0.000 1.186 143 A CA 2.237 54.164 52.037 -0.183 0.000 0.624 143 A CB -0.576 18.377 19.000 -0.078 0.000 0.822 143 A HN 0.579 nan 8.150 nan 0.000 0.444 144 E N -0.029 120.140 120.200 -0.051 0.000 2.051 144 E HA -0.213 4.137 4.350 0.000 0.000 0.192 144 E C 2.018 178.567 176.600 -0.085 0.000 0.991 144 E CA 1.847 58.225 56.400 -0.037 0.000 0.799 144 E CB -0.211 29.462 29.700 -0.045 0.000 0.748 144 E HN 0.600 nan 8.360 nan 0.000 0.449 145 K N -1.133 119.159 120.400 -0.180 0.000 2.103 145 K HA -0.132 4.188 4.320 0.000 0.000 0.207 145 K C 0.615 176.919 176.600 -0.495 0.000 1.048 145 K CA 1.398 57.443 56.287 -0.405 0.000 0.930 145 K CB -0.129 31.997 32.500 -0.623 0.000 0.716 145 K HN 0.171 nan 8.250 nan 0.000 0.444 146 F N -0.295 119.663 119.950 0.013 0.000 2.647 146 F HA 0.309 4.836 4.527 0.000 0.000 0.300 146 F C 1.001 176.835 175.800 0.057 0.000 1.106 146 F CA 0.134 58.160 58.000 0.043 0.000 1.313 146 F CB 1.087 40.134 39.000 0.080 0.000 1.007 146 F HN 0.208 nan 8.300 nan 0.000 0.536 147 G N 0.986 109.876 108.800 0.149 0.000 2.160 147 G HA2 -0.267 3.694 3.960 0.000 0.000 0.251 147 G HA3 -0.267 3.694 3.960 0.000 0.000 0.251 147 G C 0.086 175.079 174.900 0.155 0.000 1.008 147 G CA -0.148 45.026 45.100 0.123 0.000 0.724 147 G HN 0.148 nan 8.290 nan 0.000 0.514 148 I N 0.099 120.791 120.570 0.204 0.000 2.385 148 I HA 0.348 4.518 4.170 0.000 0.000 0.294 148 I C 0.642 176.868 176.117 0.182 0.000 0.988 148 I CA -1.069 60.368 61.300 0.229 0.000 1.265 148 I CB 1.319 39.546 38.000 0.378 0.000 1.388 148 I HN 0.124 nan 8.210 nan 0.000 0.480 149 Q N 6.948 126.846 119.800 0.164 0.000 2.295 149 Q HA 0.291 4.631 4.340 0.000 0.000 0.259 149 Q C -2.265 173.766 176.000 0.051 0.000 0.976 149 Q CA -1.294 54.572 55.803 0.105 0.000 0.923 149 Q CB 0.573 29.375 28.738 0.107 0.000 1.185 149 Q HN 0.326 nan 8.270 nan 0.000 0.410 150 P HA 0.153 nan 4.420 nan 0.000 0.281 150 P C -0.742 176.365 177.300 -0.322 0.000 1.252 150 P CA 0.060 63.071 63.100 -0.148 0.000 0.778 150 P CB 0.869 32.504 31.700 -0.109 0.000 0.895 151 I N 3.714 123.997 120.570 -0.478 0.000 2.441 151 I HA 0.407 4.577 4.170 0.000 0.000 0.295 151 I C -0.151 175.609 176.117 -0.596 0.000 0.994 151 I CA -0.705 60.333 61.300 -0.437 0.000 1.144 151 I CB 1.021 38.770 38.000 -0.418 0.000 1.314 151 I HN 0.194 nan 8.210 nan 0.000 0.445 152 F N 5.282 125.208 119.950 -0.039 0.000 2.579 152 F HA 0.550 5.077 4.527 0.000 0.000 0.324 152 F C 0.163 175.976 175.800 0.023 0.000 1.058 152 F CA -0.758 57.224 58.000 -0.030 0.000 0.944 152 F CB 1.557 40.543 39.000 -0.023 0.000 1.245 152 F HN 0.139 nan 8.300 nan 0.000 0.477 153 I N 2.091 122.758 120.570 0.162 0.000 2.342 153 I HA 0.447 4.618 4.170 0.000 0.000 0.291 153 I C -0.166 176.031 176.117 0.133 0.000 1.010 153 I CA -0.602 60.761 61.300 0.106 0.000 1.308 153 I CB 1.245 39.202 38.000 -0.072 0.000 1.400 153 I HN 0.662 nan 8.210 nan 0.000 0.488 154 A N 9.245 132.156 122.820 0.152 0.000 2.444 154 A HA 0.597 4.917 4.320 0.000 0.000 0.332 154 A C -2.436 175.201 177.584 0.088 0.000 1.430 154 A CA -1.457 50.643 52.037 0.106 0.000 0.975 154 A CB -0.246 18.820 19.000 0.109 0.000 1.147 154 A HN 0.378 nan 8.150 nan 0.000 0.524 155 P HA 0.291 nan 4.420 nan 0.000 0.278 155 P C -2.294 175.023 177.300 0.029 0.000 1.238 155 P CA -1.573 61.550 63.100 0.038 0.000 0.794 155 P CB 0.995 32.706 31.700 0.018 0.000 0.955 156 P HA -0.143 nan 4.420 nan 0.000 0.217 156 P C 1.423 178.728 177.300 0.010 0.000 1.150 156 P CA 1.797 64.905 63.100 0.013 0.000 0.832 156 P CB -0.792 30.905 31.700 -0.004 0.000 0.787 157 T N -1.373 113.181 114.554 0.001 0.000 2.721 157 T HA -0.131 4.219 4.350 0.000 0.000 0.268 157 T C 1.201 175.906 174.700 0.008 0.000 1.038 157 T CA 0.984 63.084 62.100 0.001 0.000 1.145 157 T CB -1.398 67.467 68.868 -0.004 0.000 0.858 157 T HN 0.205 nan 8.240 nan 0.000 0.459 158 A N 1.633 124.460 122.820 0.012 0.000 2.536 158 A HA 0.443 4.763 4.320 0.000 0.000 0.234 158 A C 1.558 179.155 177.584 0.023 0.000 1.076 158 A CA 0.205 52.251 52.037 0.014 0.000 0.769 158 A CB 0.124 19.134 19.000 0.016 0.000 1.020 158 A HN 0.631 nan 8.150 nan 0.000 0.508 159 S N -0.212 115.499 115.700 0.019 0.000 2.910 159 S HA 0.302 4.772 4.470 0.000 0.000 0.167 159 S C 0.501 175.132 174.600 0.051 0.000 0.681 159 S CA 0.671 58.887 58.200 0.027 0.000 0.828 159 S CB 0.137 63.343 63.200 0.010 0.000 0.739 159 S HN 0.684 nan 8.310 nan 0.000 0.611 160 D N 0.216 120.629 120.400 0.021 0.000 2.846 160 D HA 0.214 4.854 4.640 0.000 0.000 0.200 160 D C 1.726 177.955 176.300 -0.118 0.000 1.421 160 D CA 0.320 54.328 54.000 0.014 0.000 1.400 160 D CB -0.277 40.542 40.800 0.033 0.000 1.461 160 D HN 0.370 nan 8.370 nan 0.000 0.352 161 E N 0.828 120.963 120.200 -0.108 0.000 2.150 161 E HA -0.054 4.296 4.350 0.000 0.000 0.193 161 E C 1.667 178.180 176.600 -0.146 0.000 0.985 161 E CA 1.190 57.502 56.400 -0.146 0.000 0.814 161 E CB 0.079 29.718 29.700 -0.101 0.000 0.752 161 E HN 0.112 nan 8.360 nan 0.000 0.466 162 T N 1.234 115.727 114.554 -0.103 0.000 2.788 162 T HA -0.138 4.212 4.350 0.000 0.000 0.268 162 T C 1.824 176.451 174.700 -0.121 0.000 1.044 162 T CA 0.807 62.847 62.100 -0.101 0.000 1.139 162 T CB -0.060 68.775 68.868 -0.055 0.000 0.867 162 T HN 0.103 nan 8.240 nan 0.000 0.454 163 L N 0.033 121.195 121.223 -0.101 0.000 2.249 163 L HA 0.204 4.545 4.340 0.000 0.000 0.207 163 L C 2.691 179.464 176.870 -0.161 0.000 1.090 163 L CA 0.701 55.508 54.840 -0.055 0.000 0.802 163 L CB -0.089 42.020 42.059 0.083 0.000 0.947 163 L HN 0.051 nan 8.230 nan 0.000 0.453 164 R N -0.442 119.821 120.500 -0.396 0.000 2.153 164 R HA -0.054 4.287 4.340 0.000 0.000 0.218 164 R C 2.097 178.222 176.300 -0.291 0.000 1.072 164 R CA 1.009 56.793 56.100 -0.528 0.000 0.990 164 R CB -0.071 29.797 30.300 -0.719 0.000 0.889 164 R HN 0.370 nan 8.270 nan 0.000 0.452 165 A N 0.391 123.056 122.820 -0.259 0.000 1.930 165 A HA -0.076 4.244 4.320 0.000 0.000 0.217 165 A C 2.131 179.510 177.584 -0.342 0.000 1.175 165 A CA 1.383 53.264 52.037 -0.261 0.000 0.627 165 A CB -0.363 18.485 19.000 -0.253 0.000 0.815 165 A HN 0.198 nan 8.150 nan 0.000 0.443 166 V N -0.291 119.435 119.914 -0.312 0.000 2.358 166 V HA -0.192 3.928 4.120 0.000 0.000 0.246 166 V C 2.971 178.998 176.094 -0.112 0.000 1.047 166 V CA 1.855 63.974 62.300 -0.302 0.000 1.035 166 V CB -1.140 30.613 31.823 -0.116 0.000 0.658 166 V HN 0.591 nan 8.190 nan 0.000 0.452 167 A N -0.935 121.849 122.820 -0.060 0.000 1.929 167 A HA -0.195 4.125 4.320 0.000 0.000 0.216 167 A C 2.254 179.834 177.584 -0.007 0.000 1.176 167 A CA 1.613 53.658 52.037 0.014 0.000 0.628 167 A CB -0.368 18.683 19.000 0.085 0.000 0.816 167 A HN 0.552 nan 8.150 nan 0.000 0.444 168 Q N -0.237 119.525 119.800 -0.064 0.000 1.994 168 Q HA -0.059 4.281 4.340 0.000 0.000 0.198 168 Q C 2.023 178.010 176.000 -0.022 0.000 0.976 168 Q CA 1.421 57.194 55.803 -0.050 0.000 0.828 168 Q CB -0.176 28.509 28.738 -0.087 0.000 0.894 168 Q HN 0.632 nan 8.270 nan 0.000 0.432 169 L N 0.497 121.682 121.223 -0.062 0.000 2.131 169 L HA 0.086 4.426 4.340 0.000 0.000 0.206 169 L C 1.428 178.427 176.870 0.216 0.000 1.087 169 L CA 0.315 55.168 54.840 0.022 0.000 0.767 169 L CB -0.575 41.422 42.059 -0.102 0.000 0.917 169 L HN 0.182 nan 8.230 nan 0.000 0.441 170 G N 0.737 109.688 108.800 0.253 0.000 2.491 170 G HA2 0.248 4.208 3.960 0.000 0.000 0.238 170 G HA3 0.248 4.208 3.960 0.000 0.000 0.238 170 G C -0.429 174.561 174.900 0.150 0.000 1.277 170 G CA -0.123 45.194 45.100 0.360 0.000 0.851 170 G HN 0.118 nan 8.290 nan 0.000 0.573 171 K N 0.237 120.684 120.400 0.078 0.000 2.512 171 K HA 0.645 4.965 4.320 0.000 0.000 0.263 171 K C 0.653 177.205 176.600 -0.080 0.000 0.966 171 K CA -0.272 56.033 56.287 0.030 0.000 0.851 171 K CB 2.259 34.794 32.500 0.058 0.000 1.395 171 K HN 0.966 nan 8.250 nan 0.000 0.440 172 G N 0.780 109.553 108.800 -0.044 0.000 5.347 172 G HA2 -0.318 3.643 3.960 0.000 0.000 0.299 172 G HA3 -0.318 3.643 3.960 0.000 0.000 0.299 172 G C -0.696 174.137 174.900 -0.112 0.000 1.492 172 G CA 0.682 45.653 45.100 -0.216 0.000 0.991 172 G HN 0.722 nan 8.290 nan 0.000 0.749 173 Y N -1.417 118.742 120.300 -0.235 0.000 2.677 173 Y HA 0.803 5.353 4.550 0.000 0.000 0.334 173 Y C -0.280 175.603 175.900 -0.029 0.000 1.154 173 Y CA -0.575 57.469 58.100 -0.095 0.000 1.070 173 Y CB 0.938 39.395 38.460 -0.005 0.000 1.294 173 Y HN 0.356 nan 8.280 nan 0.000 0.475 174 T N 1.424 116.154 114.554 0.293 0.000 2.797 174 T HA 0.254 4.604 4.350 0.000 0.000 0.279 174 T C -1.843 173.075 174.700 0.363 0.000 0.991 174 T CA -0.428 61.824 62.100 0.254 0.000 0.979 174 T CB 0.717 69.682 68.868 0.162 0.000 0.943 174 T HN 0.562 nan 8.240 nan 0.000 0.444 175 Y N 3.761 124.200 120.300 0.231 0.000 2.383 175 Y HA 0.541 5.091 4.550 0.000 0.000 0.344 175 Y C -1.218 174.761 175.900 0.131 0.000 0.986 175 Y CA -1.458 56.766 58.100 0.207 0.000 1.175 175 Y CB 0.152 38.723 38.460 0.186 0.000 1.152 175 Y HN 0.412 nan 8.280 nan 0.000 0.511 176 L N 6.655 128.062 121.223 0.307 0.000 2.329 176 L HA 0.366 4.706 4.340 0.000 0.000 0.279 176 L C 0.279 177.320 176.870 0.285 0.000 1.014 176 L CA -0.079 54.909 54.840 0.245 0.000 0.814 176 L CB 1.769 43.905 42.059 0.130 0.000 1.257 176 L HN 0.687 nan 8.230 nan 0.000 0.424 177 L N 0.960 122.329 121.223 0.244 0.000 2.700 177 L HA 0.252 4.592 4.340 0.000 0.000 0.234 177 L C 0.542 177.466 176.870 0.089 0.000 1.156 177 L CA 0.049 55.028 54.840 0.231 0.000 0.946 177 L CB 0.194 42.366 42.059 0.188 0.000 1.216 177 L HN 0.602 nan 8.230 nan 0.000 0.493 178 S N 1.070 116.816 115.700 0.077 0.000 2.572 178 S HA 0.226 4.696 4.470 0.000 0.000 0.279 178 S C 0.312 174.950 174.600 0.064 0.000 1.341 178 S CA -0.382 57.834 58.200 0.028 0.000 1.043 178 S CB 0.452 63.678 63.200 0.044 0.000 0.887 178 S HN 0.343 nan 8.310 nan 0.000 0.516 179 R N 1.001 121.516 120.500 0.025 0.000 2.536 179 R HA 0.816 5.156 4.340 0.000 0.000 0.279 179 R C -0.234 176.114 176.300 0.081 0.000 1.001 179 R CA -0.893 55.267 56.100 0.100 0.000 1.027 179 R CB 0.818 31.190 30.300 0.120 0.000 1.096 179 R HN 0.519 nan 8.270 nan 0.000 0.502 193 V N -0.854 119.099 119.914 0.065 0.000 2.407 193 V HA -0.114 4.007 4.120 0.000 0.000 0.245 193 V C 2.215 178.379 176.094 0.116 0.000 1.041 193 V CA 2.125 64.475 62.300 0.083 0.000 1.040 193 V CB -0.991 30.886 31.823 0.090 0.000 0.671 193 V HN 0.630 nan 8.190 nan 0.000 0.455 194 H N 0.271 119.339 119.070 -0.003 0.000 2.319 194 H HA -0.234 4.322 4.556 0.000 0.000 0.297 194 H C 2.368 177.686 175.328 -0.017 0.000 1.097 194 H CA 1.733 57.775 56.048 -0.009 0.000 1.285 194 H CB 0.054 29.810 29.762 -0.010 0.000 1.368 194 H HN 0.471 nan 8.280 nan 0.000 0.495 195 A N 0.915 123.804 122.820 0.115 0.000 1.877 195 A HA -0.161 4.160 4.320 0.000 0.000 0.216 195 A C 2.401 179.993 177.584 0.013 0.000 1.186 195 A CA 1.481 53.544 52.037 0.045 0.000 0.620 195 A CB -0.725 18.296 19.000 0.036 0.000 0.822 195 A HN 0.331 nan 8.150 nan 0.000 0.443 196 L N -0.409 120.829 121.223 0.025 0.000 2.093 196 L HA -0.020 4.320 4.340 0.000 0.000 0.208 196 L C 2.191 179.064 176.870 0.005 0.000 1.085 196 L CA 1.495 56.348 54.840 0.021 0.000 0.755 196 L CB -0.496 41.584 42.059 0.036 0.000 0.904 196 L HN 0.372 nan 8.230 nan 0.000 0.435 197 L N -0.493 120.726 121.223 -0.007 0.000 2.083 197 L HA -0.209 4.131 4.340 0.000 0.000 0.209 197 L C 2.576 179.405 176.870 -0.067 0.000 1.083 197 L CA 1.634 56.453 54.840 -0.035 0.000 0.752 197 L CB -0.581 41.441 42.059 -0.061 0.000 0.899 197 L HN 0.417 nan 8.230 nan 0.000 0.433 198 E N 0.412 120.566 120.200 -0.076 0.000 2.038 198 E HA -0.276 4.074 4.350 0.000 0.000 0.195 198 E C 2.327 178.828 176.600 -0.164 0.000 1.000 198 E CA 1.492 57.829 56.400 -0.106 0.000 0.803 198 E CB 0.086 29.737 29.700 -0.082 0.000 0.750 198 E HN 0.311 nan 8.360 nan 0.000 0.448 199 R N 0.173 120.566 120.500 -0.177 0.000 2.096 199 R HA -0.099 4.242 4.340 0.000 0.000 0.235 199 R C 2.499 178.603 176.300 -0.326 0.000 1.127 199 R CA 1.146 57.034 56.100 -0.354 0.000 0.968 199 R CB -0.337 29.844 30.300 -0.199 0.000 0.861 199 R HN 0.255 nan 8.270 nan 0.000 0.440 200 L N 0.314 121.486 121.223 -0.084 0.000 2.017 200 L HA -0.248 4.092 4.340 0.000 0.000 0.208 200 L C 2.374 179.231 176.870 -0.023 0.000 1.073 200 L CA 1.578 56.430 54.840 0.021 0.000 0.745 200 L CB -0.373 41.706 42.059 0.034 0.000 0.894 200 L HN 0.264 nan 8.230 nan 0.000 0.432 201 Q N -0.816 118.938 119.800 -0.076 0.000 2.167 201 Q HA -0.256 4.084 4.340 0.000 0.000 0.202 201 Q C 2.174 178.113 176.000 -0.101 0.000 0.970 201 Q CA 1.214 56.972 55.803 -0.075 0.000 0.855 201 Q CB -0.083 28.605 28.738 -0.083 0.000 0.911 201 Q HN 0.460 nan 8.270 nan 0.000 0.438 202 Q N -0.260 119.416 119.800 -0.206 0.000 2.167 202 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 202 Q C 0.637 176.504 176.000 -0.221 0.000 0.970 202 Q CA 0.989 56.624 55.803 -0.279 0.000 0.855 202 Q CB 0.204 28.667 28.738 -0.459 0.000 0.911 202 Q HN 0.339 nan 8.270 nan 0.000 0.438 203 F N 0.522 120.462 119.950 -0.018 0.000 2.732 203 F HA 0.141 4.668 4.527 0.000 0.000 0.303 203 F C 0.393 176.182 175.800 -0.018 0.000 1.110 203 F CA 0.124 58.113 58.000 -0.018 0.000 1.355 203 F CB 0.265 39.252 39.000 -0.022 0.000 1.081 203 F HN 0.053 nan 8.300 nan 0.000 0.565 204 D N 0.320 120.789 120.400 0.115 0.000 2.947 204 D HA -0.164 4.477 4.640 0.000 0.000 0.224 204 D C 0.405 176.742 176.300 0.063 0.000 1.132 204 D CA 0.638 54.678 54.000 0.066 0.000 0.801 204 D CB -0.944 39.895 40.800 0.065 0.000 1.097 204 D HN 0.268 nan 8.370 nan 0.000 0.431 205 A N 0.354 123.218 122.820 0.073 0.000 2.448 205 A HA 0.499 4.820 4.320 0.000 0.000 0.239 205 A C -1.930 175.664 177.584 0.017 0.000 1.080 205 A CA -0.570 51.502 52.037 0.059 0.000 0.779 205 A CB 0.237 19.284 19.000 0.078 0.000 1.026 205 A HN 0.153 nan 8.150 nan 0.000 0.499 206 P HA 0.303 nan 4.420 nan 0.000 0.272 206 P C -2.610 174.648 177.300 -0.070 0.000 1.230 206 P CA -1.282 61.805 63.100 -0.022 0.000 0.788 206 P CB -0.511 31.193 31.700 0.007 0.000 0.949 207 P HA 0.039 nan 4.420 nan 0.000 0.264 207 P C -0.612 176.604 177.300 -0.139 0.000 1.183 207 P CA 0.482 63.388 63.100 -0.324 0.000 0.763 207 P CB 0.054 31.206 31.700 -0.912 0.000 0.807 208 A N 4.447 127.214 122.820 -0.088 0.000 2.289 208 A HA 0.507 4.828 4.320 0.000 0.000 0.298 208 A C -0.280 177.287 177.584 -0.029 0.000 1.208 208 A CA -0.521 51.511 52.037 -0.008 0.000 0.845 208 A CB -0.245 18.754 19.000 -0.003 0.000 1.125 208 A HN 0.488 nan 8.150 nan 0.000 0.517 209 L N 3.187 124.385 121.223 -0.041 0.000 2.317 209 L HA 0.433 4.773 4.340 0.000 0.000 0.281 209 L C -0.417 176.382 176.870 -0.118 0.000 1.024 209 L CA -0.533 54.227 54.840 -0.133 0.000 0.810 209 L CB 1.476 43.326 42.059 -0.349 0.000 1.240 209 L HN 0.553 nan 8.230 nan 0.000 0.427 210 L N 2.389 123.568 121.223 -0.073 0.000 2.290 210 L HA 0.348 4.689 4.340 0.000 0.000 0.284 210 L C 0.963 177.794 176.870 -0.065 0.000 1.078 210 L CA 0.007 54.837 54.840 -0.016 0.000 0.815 210 L CB 1.221 43.305 42.059 0.043 0.000 1.162 210 L HN 0.868 nan 8.230 nan 0.000 0.435 211 G N 2.743 111.524 108.800 -0.032 0.000 3.596 211 G HA2 0.059 4.020 3.960 0.000 0.000 0.274 211 G HA3 0.059 4.020 3.960 0.000 0.000 0.274 211 G C -0.297 174.714 174.900 0.184 0.000 1.007 211 G CA -0.094 44.985 45.100 -0.034 0.000 0.825 211 G HN 0.378 nan 8.290 nan 0.000 0.508 212 F N 1.948 121.954 119.950 0.094 0.000 2.391 212 F HA 0.495 5.022 4.527 0.000 0.000 0.359 212 F C 1.160 177.006 175.800 0.077 0.000 1.122 212 F CA 0.082 58.140 58.000 0.096 0.000 1.120 212 F CB 1.281 40.333 39.000 0.085 0.000 1.142 212 F HN 0.174 nan 8.300 nan 0.000 0.483 213 G N 6.242 114.646 108.800 -0.659 0.000 2.225 213 G HA2 -0.259 3.702 3.960 0.000 0.000 0.267 213 G HA3 -0.259 3.702 3.960 0.000 0.000 0.267 213 G C -0.023 174.806 174.900 -0.118 0.000 1.024 213 G CA 0.084 44.889 45.100 -0.492 0.000 0.784 213 G HN 0.545 nan 8.290 nan 0.000 0.507 214 I N 2.001 122.557 120.570 -0.024 0.000 2.311 214 I HA 0.256 4.427 4.170 0.000 0.000 0.297 214 I C 1.342 177.541 176.117 0.137 0.000 1.131 214 I CA 0.896 62.242 61.300 0.075 0.000 1.289 214 I CB 0.151 38.219 38.000 0.115 0.000 1.446 214 I HN 0.353 nan 8.210 nan 0.000 0.524 215 S N 3.569 119.346 115.700 0.128 0.000 2.733 215 S HA 0.324 4.795 4.470 0.000 0.000 0.247 215 S C 0.367 175.128 174.600 0.268 0.000 1.043 215 S CA -0.448 57.877 58.200 0.208 0.000 1.066 215 S CB 0.957 64.209 63.200 0.087 0.000 1.045 215 S HN 0.472 nan 8.310 nan 0.000 0.586 216 E N 1.299 121.593 120.200 0.156 0.000 2.343 216 E HA 0.413 4.763 4.350 0.000 0.000 0.270 216 E C -2.491 174.107 176.600 -0.003 0.000 0.895 216 E CA -2.236 54.230 56.400 0.111 0.000 0.767 216 E CB 1.825 31.568 29.700 0.073 0.000 1.248 216 E HN -0.170 nan 8.360 nan 0.000 0.440 217 P HA -0.151 nan 4.420 nan 0.000 0.218 217 P C 1.001 178.254 177.300 -0.079 0.000 1.148 217 P CA 1.837 64.847 63.100 -0.150 0.000 0.822 217 P CB 0.267 31.874 31.700 -0.155 0.000 0.784 218 A N -0.620 122.180 122.820 -0.033 0.000 1.972 218 A HA -0.249 4.071 4.320 0.000 0.000 0.219 218 A C 2.162 179.747 177.584 0.001 0.000 1.169 218 A CA 1.589 53.618 52.037 -0.013 0.000 0.635 218 A CB -1.191 17.809 19.000 0.002 0.000 0.810 218 A HN 0.167 nan 8.150 nan 0.000 0.446 219 Q N -0.685 119.122 119.800 0.012 0.000 2.224 219 Q HA -0.043 4.297 4.340 0.000 0.000 0.203 219 Q C 1.984 177.999 176.000 0.026 0.000 0.970 219 Q CA 1.382 57.204 55.803 0.032 0.000 0.865 219 Q CB -0.276 28.493 28.738 0.053 0.000 0.922 219 Q HN 0.487 nan 8.270 nan 0.000 0.445 220 V N 0.538 120.448 119.914 -0.007 0.000 2.323 220 V HA -0.237 3.883 4.120 0.000 0.000 0.244 220 V C 2.152 178.243 176.094 -0.005 0.000 1.041 220 V CA 1.700 63.994 62.300 -0.009 0.000 1.025 220 V CB -0.431 31.341 31.823 -0.085 0.000 0.656 220 V HN 0.295 nan 8.190 nan 0.000 0.451 221 K N -0.228 120.160 120.400 -0.021 0.000 2.032 221 K HA -0.258 4.062 4.320 0.000 0.000 0.209 221 K C 2.311 178.917 176.600 0.010 0.000 1.048 221 K CA 1.901 58.182 56.287 -0.009 0.000 0.927 221 K CB -0.141 32.349 32.500 -0.017 0.000 0.712 221 K HN 0.517 nan 8.250 nan 0.000 0.441 222 Q N -0.250 119.560 119.800 0.018 0.000 2.096 222 Q HA -0.188 4.153 4.340 0.000 0.000 0.204 222 Q C 2.096 178.121 176.000 0.042 0.000 0.982 222 Q CA 1.707 57.530 55.803 0.033 0.000 0.850 222 Q CB -0.240 28.521 28.738 0.038 0.000 0.901 222 Q HN 0.405 nan 8.270 nan 0.000 0.422 223 A N 0.775 123.621 122.820 0.042 0.000 1.892 223 A HA -0.238 4.082 4.320 0.000 0.000 0.218 223 A C 2.042 179.644 177.584 0.031 0.000 1.188 223 A CA 1.637 53.700 52.037 0.043 0.000 0.631 223 A CB -0.712 18.314 19.000 0.042 0.000 0.822 223 A HN 0.338 nan 8.150 nan 0.000 0.447 224 I N -0.709 119.876 120.570 0.026 0.000 2.233 224 I HA -0.217 3.953 4.170 0.000 0.000 0.243 224 I C 2.472 178.598 176.117 0.015 0.000 1.093 224 I CA 1.477 62.788 61.300 0.019 0.000 1.380 224 I CB -0.417 37.595 38.000 0.019 0.000 1.067 224 I HN 0.391 nan 8.210 nan 0.000 0.413 225 E N 0.828 121.042 120.200 0.024 0.000 2.130 225 E HA -0.265 4.085 4.350 0.000 0.000 0.196 225 E C 2.182 178.813 176.600 0.052 0.000 0.998 225 E CA 1.329 57.749 56.400 0.033 0.000 0.806 225 E CB -0.244 29.478 29.700 0.037 0.000 0.738 225 E HN 0.542 nan 8.360 nan 0.000 0.459 226 A N -0.061 122.794 122.820 0.058 0.000 2.172 226 A HA 0.092 4.412 4.320 0.000 0.000 0.216 226 A C 1.851 179.414 177.584 -0.035 0.000 1.154 226 A CA 1.239 53.328 52.037 0.087 0.000 0.701 226 A CB -0.229 18.829 19.000 0.097 0.000 0.789 226 A HN 0.399 nan 8.150 nan 0.000 0.465 227 G N -2.669 106.100 108.800 -0.052 0.000 2.201 227 G HA2 0.162 4.122 3.960 0.000 0.000 0.212 227 G HA3 0.162 4.122 3.960 0.000 0.000 0.212 227 G C 0.453 175.313 174.900 -0.067 0.000 0.994 227 G CA 0.200 45.240 45.100 -0.101 0.000 0.644 227 G HN 1.493 nan 8.290 nan 0.000 0.508 228 A N 0.325 123.125 122.820 -0.034 0.000 2.366 228 A HA 0.793 5.113 4.320 0.000 0.000 0.249 228 A C 1.624 179.200 177.584 -0.014 0.000 1.084 228 A CA 1.024 53.047 52.037 -0.023 0.000 0.794 228 A CB 0.633 19.631 19.000 -0.003 0.000 1.034 228 A HN 1.714 nan 8.150 nan 0.000 0.491 229 A N 0.285 123.093 122.820 -0.020 0.000 2.238 229 A HA 0.514 4.835 4.320 0.000 0.000 0.208 229 A C 1.085 178.726 177.584 0.095 0.000 1.177 229 A CA 1.252 53.298 52.037 0.015 0.000 0.804 229 A CB -0.791 18.154 19.000 -0.093 0.000 0.823 229 A HN 2.437 nan 8.150 nan 0.000 0.482 230 G N -2.782 106.049 108.800 0.051 0.000 2.341 230 G HA2 0.597 4.558 3.960 0.000 0.000 0.293 230 G HA3 0.597 4.558 3.960 0.000 0.000 0.293 230 G C -1.213 173.693 174.900 0.010 0.000 1.298 230 G CA -0.040 45.093 45.100 0.054 0.000 0.868 230 G HN 1.325 nan 8.290 nan 0.000 0.540 231 A N -0.805 122.029 122.820 0.023 0.000 2.515 231 A HA 0.846 5.166 4.320 0.000 0.000 0.298 231 A C -1.116 176.449 177.584 -0.030 0.000 1.059 231 A CA -0.537 51.510 52.037 0.016 0.000 0.698 231 A CB 1.399 20.459 19.000 0.101 0.000 1.289 231 A HN 1.058 nan 8.150 nan 0.000 0.404 232 I N 1.436 121.936 120.570 -0.116 0.000 2.378 232 I HA 0.366 4.536 4.170 0.000 0.000 0.291 232 I C 0.500 176.611 176.117 -0.010 0.000 0.992 232 I CA -0.326 60.873 61.300 -0.168 0.000 1.154 232 I CB 2.172 39.983 38.000 -0.314 0.000 1.315 232 I HN 0.552 nan 8.210 nan 0.000 0.448 233 S N 4.409 120.150 115.700 0.069 0.000 2.415 233 S HA 0.343 4.813 4.470 0.000 0.000 0.313 233 S C 1.114 175.821 174.600 0.178 0.000 1.067 233 S CA -0.362 57.965 58.200 0.212 0.000 1.099 233 S CB 0.644 64.130 63.200 0.477 0.000 0.991 233 S HN 0.853 nan 8.310 nan 0.000 0.491 234 G N 2.678 111.544 108.800 0.110 0.000 2.464 234 G HA2 -0.013 3.947 3.960 0.000 0.000 0.217 234 G HA3 -0.013 3.947 3.960 0.000 0.000 0.217 234 G C 1.156 176.079 174.900 0.039 0.000 1.138 234 G CA 0.723 45.854 45.100 0.052 0.000 0.793 234 G HN 0.955 nan 8.290 nan 0.000 0.539 235 S N -1.324 114.420 115.700 0.073 0.000 2.648 235 S HA 0.485 4.955 4.470 0.000 0.000 0.270 235 S C 2.171 176.813 174.600 0.071 0.000 1.080 235 S CA 0.988 59.233 58.200 0.076 0.000 1.159 235 S CB 0.196 63.392 63.200 -0.007 0.000 1.091 235 S HN 0.417 nan 8.310 nan 0.000 0.605 236 A N 2.144 125.008 122.820 0.074 0.000 1.940 236 A HA 0.037 4.357 4.320 0.000 0.000 0.219 236 A C 2.161 179.671 177.584 -0.122 0.000 1.176 236 A CA 2.051 54.077 52.037 -0.018 0.000 0.631 236 A CB -1.066 17.976 19.000 0.069 0.000 0.814 236 A HN 0.457 nan 8.150 nan 0.000 0.446 237 V N -0.458 119.475 119.914 0.031 0.000 2.453 237 V HA -0.183 3.937 4.120 0.000 0.000 0.247 237 V C 2.523 178.623 176.094 0.011 0.000 1.048 237 V CA 1.750 64.064 62.300 0.023 0.000 1.049 237 V CB -0.616 31.311 31.823 0.174 0.000 0.672 237 V HN 0.381 nan 8.190 nan 0.000 0.457 238 V N 0.170 120.120 119.914 0.060 0.000 2.407 238 V HA -0.234 3.886 4.120 0.000 0.000 0.248 238 V C 2.468 178.560 176.094 -0.004 0.000 1.055 238 V CA 2.046 64.374 62.300 0.047 0.000 1.049 238 V CB -0.720 31.170 31.823 0.111 0.000 0.662 238 V HN 0.492 nan 8.190 nan 0.000 0.455 239 K N 0.735 121.115 120.400 -0.033 0.000 2.147 239 K HA -0.079 4.241 4.320 0.000 0.000 0.205 239 K C 1.770 178.317 176.600 -0.088 0.000 1.049 239 K CA 1.554 57.800 56.287 -0.068 0.000 0.936 239 K CB -0.480 31.968 32.500 -0.086 0.000 0.722 239 K HN 0.484 nan 8.250 nan 0.000 0.446 240 I N -0.031 120.484 120.570 -0.091 0.000 2.252 240 I HA -0.225 3.946 4.170 0.000 0.000 0.245 240 I C 2.043 178.197 176.117 0.061 0.000 1.102 240 I CA 0.940 62.229 61.300 -0.019 0.000 1.385 240 I CB -0.218 37.751 38.000 -0.053 0.000 1.064 240 I HN 0.087 nan 8.210 nan 0.000 0.414 241 I N 0.867 121.452 120.570 0.025 0.000 2.151 241 I HA -0.353 3.817 4.170 0.000 0.000 0.243 241 I C 2.678 178.800 176.117 0.007 0.000 1.080 241 I CA 1.803 63.123 61.300 0.032 0.000 1.339 241 I CB -0.443 37.564 38.000 0.011 0.000 1.039 241 I HN 0.320 nan 8.210 nan 0.000 0.409 242 E N 0.667 120.850 120.200 -0.029 0.000 2.153 242 E HA -0.244 4.106 4.350 0.000 0.000 0.194 242 E C 1.821 178.365 176.600 -0.093 0.000 0.988 242 E CA 1.908 58.278 56.400 -0.051 0.000 0.811 242 E CB 0.024 29.692 29.700 -0.053 0.000 0.746 242 E HN 0.592 nan 8.360 nan 0.000 0.466 243 T N -2.637 111.813 114.554 -0.174 0.000 3.107 243 T HA 0.051 4.401 4.350 0.000 0.000 0.249 243 T C 0.686 175.083 174.700 -0.506 0.000 1.096 243 T CA -0.029 61.872 62.100 -0.333 0.000 1.012 243 T CB 0.089 68.703 68.868 -0.423 0.000 0.977 243 T HN 0.167 nan 8.240 nan 0.000 0.527 244 H N 0.236 119.290 119.070 -0.027 0.000 2.637 244 H HA 0.412 4.968 4.556 0.001 0.000 0.245 244 H C 1.151 176.468 175.328 -0.019 0.000 1.190 244 H CA -0.515 55.520 56.048 -0.022 0.000 0.934 244 H CB 0.179 29.927 29.762 -0.022 0.000 1.950 244 H HN 0.267 nan 8.280 nan 0.000 0.614 245 L N 0.019 121.268 121.223 0.043 0.000 2.191 245 L HA -0.135 4.205 4.340 0.000 0.000 0.212 245 L C 1.058 177.944 176.870 0.027 0.000 1.103 245 L CA 1.255 56.110 54.840 0.025 0.000 0.769 245 L CB 0.087 42.145 42.059 -0.002 0.000 0.908 245 L HN 0.103 nan 8.230 nan 0.000 0.438 246 D N -0.658 119.762 120.400 0.033 0.000 2.328 246 D HA 0.027 4.667 4.640 0.000 0.000 0.221 246 D C 0.199 176.516 176.300 0.028 0.000 1.072 246 D CA 0.390 54.404 54.000 0.024 0.000 0.850 246 D CB 0.090 40.901 40.800 0.018 0.000 0.922 246 D HN 0.132 nan 8.370 nan 0.000 0.516 247 N N 0.391 119.114 118.700 0.038 0.000 2.827 247 N HA 0.117 4.857 4.740 0.000 0.000 0.240 247 N C -2.333 173.187 175.510 0.017 0.000 1.352 247 N CA -1.268 51.798 53.050 0.026 0.000 0.760 247 N CB 1.671 40.176 38.487 0.031 0.000 1.426 247 N HN -0.315 nan 8.380 nan 0.000 0.561 248 P HA -0.062 nan 4.420 nan 0.000 0.215 248 P C 1.057 178.350 177.300 -0.012 0.000 1.153 248 P CA 1.352 64.453 63.100 0.002 0.000 0.853 248 P CB 0.321 32.021 31.700 -0.000 0.000 0.788 249 A N -0.168 122.642 122.820 -0.016 0.000 1.930 249 A HA -0.205 4.115 4.320 0.000 0.000 0.217 249 A C 2.282 179.839 177.584 -0.045 0.000 1.175 249 A CA 2.106 54.129 52.037 -0.024 0.000 0.627 249 A CB -1.035 17.954 19.000 -0.019 0.000 0.815 249 A HN 0.111 nan 8.150 nan 0.000 0.443 250 K N 0.051 120.415 120.400 -0.061 0.000 2.097 250 K HA -0.159 4.161 4.320 0.000 0.000 0.205 250 K C 2.168 178.651 176.600 -0.195 0.000 1.050 250 K CA 1.794 58.006 56.287 -0.126 0.000 0.938 250 K CB -0.325 32.096 32.500 -0.131 0.000 0.718 250 K HN 0.574 nan 8.250 nan 0.000 0.442 251 Q N 0.199 119.927 119.800 -0.120 0.000 2.096 251 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 251 Q C 1.916 177.877 176.000 -0.065 0.000 0.982 251 Q CA 1.667 57.419 55.803 -0.085 0.000 0.850 251 Q CB -0.066 28.682 28.738 0.016 0.000 0.901 251 Q HN 0.425 nan 8.270 nan 0.000 0.422 252 L N -0.292 120.904 121.223 -0.045 0.000 2.072 252 L HA -0.131 4.210 4.340 0.000 0.000 0.205 252 L C 2.505 179.360 176.870 -0.025 0.000 1.079 252 L CA 1.384 56.211 54.840 -0.022 0.000 0.752 252 L CB -0.648 41.402 42.059 -0.015 0.000 0.906 252 L HN 0.248 nan 8.230 nan 0.000 0.436 253 T N -0.607 113.917 114.554 -0.049 0.000 2.684 253 T HA -0.169 4.181 4.350 0.000 0.000 0.267 253 T C 1.766 176.441 174.700 -0.042 0.000 1.036 253 T CA 1.282 63.355 62.100 -0.045 0.000 1.148 253 T CB -0.142 68.690 68.868 -0.060 0.000 0.863 253 T HN 0.304 nan 8.240 nan 0.000 0.436 254 E N 0.987 121.129 120.200 -0.097 0.000 2.153 254 E HA -0.034 4.316 4.350 0.000 0.000 0.194 254 E C 2.276 178.902 176.600 0.044 0.000 0.988 254 E CA 0.742 57.102 56.400 -0.066 0.000 0.811 254 E CB -0.371 29.208 29.700 -0.202 0.000 0.746 254 E HN 0.481 nan 8.360 nan 0.000 0.466 255 L N 0.279 121.529 121.223 0.046 0.000 2.095 255 L HA -0.048 4.293 4.340 0.000 0.000 0.204 255 L C 2.567 179.524 176.870 0.144 0.000 1.080 255 L CA 0.815 55.730 54.840 0.124 0.000 0.759 255 L CB -0.486 41.626 42.059 0.088 0.000 0.914 255 L HN 0.038 nan 8.230 nan 0.000 0.439 256 A N 0.639 123.505 122.820 0.076 0.000 1.883 256 A HA -0.243 4.077 4.320 0.000 0.000 0.217 256 A C 2.043 179.663 177.584 0.060 0.000 1.186 256 A CA 2.181 54.252 52.037 0.058 0.000 0.624 256 A CB -0.618 18.396 19.000 0.024 0.000 0.822 256 A HN 0.427 nan 8.150 nan 0.000 0.444 257 N N -1.103 117.635 118.700 0.063 0.000 2.142 257 N HA -0.112 4.628 4.740 0.000 0.000 0.186 257 N C 1.413 176.971 175.510 0.080 0.000 1.023 257 N CA 1.473 54.554 53.050 0.052 0.000 0.852 257 N CB -0.644 37.871 38.487 0.047 0.000 0.998 257 N HN 0.528 nan 8.380 nan 0.000 0.424 258 F N 1.914 121.853 119.950 -0.018 0.000 2.102 258 F HA -0.135 4.393 4.527 0.000 0.000 0.298 258 F C 2.178 177.941 175.800 -0.062 0.000 1.105 258 F CA 1.308 59.291 58.000 -0.028 0.000 1.239 258 F CB -0.752 38.255 39.000 0.013 0.000 0.991 258 F HN -0.063 nan 8.300 nan 0.000 0.474 259 T N 0.348 114.899 114.554 -0.005 0.000 2.746 259 T HA -0.214 4.136 4.350 0.000 0.000 0.267 259 T C 1.943 176.521 174.700 -0.203 0.000 1.039 259 T CA 1.560 63.605 62.100 -0.092 0.000 1.142 259 T CB -0.341 68.614 68.868 0.145 0.000 0.866 259 T HN 0.368 nan 8.240 nan 0.000 0.444 260 Q N 0.361 120.094 119.800 -0.112 0.000 2.045 260 Q HA -0.161 4.179 4.340 0.000 0.000 0.206 260 Q C 2.686 178.572 176.000 -0.190 0.000 0.991 260 Q CA 1.745 57.480 55.803 -0.114 0.000 0.851 260 Q CB -0.326 28.376 28.738 -0.060 0.000 0.911 260 Q HN 0.574 nan 8.270 nan 0.000 0.418 261 A N 0.242 122.925 122.820 -0.228 0.000 1.969 261 A HA -0.149 4.171 4.320 0.000 0.000 0.218 261 A C 1.982 179.331 177.584 -0.392 0.000 1.169 261 A CA 1.119 53.010 52.037 -0.245 0.000 0.635 261 A CB -0.285 18.610 19.000 -0.174 0.000 0.810 261 A HN 0.271 nan 8.150 nan 0.000 0.445 262 M N -0.670 118.519 119.600 -0.684 0.000 2.175 262 M HA -0.071 4.409 4.480 0.000 0.000 0.264 262 M C 2.056 177.937 176.300 -0.699 0.000 1.063 262 M CA 1.721 56.442 55.300 -0.964 0.000 1.119 262 M CB -0.916 30.520 32.600 -1.940 0.000 1.377 262 M HN 0.376 nan 8.290 nan 0.000 0.415 263 K N 0.966 121.070 120.400 -0.493 0.000 2.103 263 K HA -0.056 4.264 4.320 0.000 0.000 0.204 263 K C 1.831 178.349 176.600 -0.137 0.000 1.052 263 K CA 1.428 57.596 56.287 -0.198 0.000 0.945 263 K CB -0.168 32.288 32.500 -0.074 0.000 0.722 263 K HN 0.173 nan 8.250 nan 0.000 0.443 264 K N -0.299 120.008 120.400 -0.155 0.000 2.057 264 K HA -0.052 4.269 4.320 0.000 0.000 0.207 264 K C 1.811 178.354 176.600 -0.095 0.000 1.049 264 K CA 1.247 57.471 56.287 -0.105 0.000 0.931 264 K CB -0.229 32.209 32.500 -0.103 0.000 0.714 264 K HN 0.233 nan 8.250 nan 0.000 0.440 265 A N 0.929 123.668 122.820 -0.135 0.000 2.225 265 A HA -0.109 4.211 4.320 0.000 0.000 0.215 265 A C 1.895 179.436 177.584 -0.071 0.000 1.164 265 A CA 1.794 53.767 52.037 -0.108 0.000 0.710 265 A CB -0.728 18.182 19.000 -0.150 0.000 0.780 265 A HN 0.499 nan 8.150 nan 0.000 0.473 266 T N -2.699 111.818 114.554 -0.061 0.000 3.100 266 T HA 0.090 4.440 4.350 0.000 0.000 0.253 266 T C 0.640 175.339 174.700 -0.003 0.000 1.118 266 T CA -0.145 61.947 62.100 -0.014 0.000 1.058 266 T CB -0.205 68.672 68.868 0.016 0.000 0.953 266 T HN 0.222 nan 8.240 nan 0.000 0.515 267 K N 2.047 122.438 120.400 -0.015 0.000 2.430 267 K HA 0.225 4.545 4.320 0.000 0.000 0.280 267 K C 0.457 177.055 176.600 -0.002 0.000 1.063 267 K CA 0.038 56.320 56.287 -0.007 0.000 1.071 267 K CB 0.342 32.833 32.500 -0.015 0.000 0.899 267 K HN 0.435 nan 8.250 nan 0.000 0.473 268 I N 0.000 120.574 120.570 0.006 0.000 2.984 268 I HA 0.000 4.170 4.170 0.000 0.000 0.288 268 I CA 0.000 61.305 61.300 0.008 0.000 1.566 268 I CB 0.000 38.008 38.000 0.013 0.000 1.214 268 I HN 0.000 nan 8.210 nan 0.000 0.494