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 1mq8_1_C DATA FIRST_RESID 1 DATA SEQUENCE QTSVSPSKVI LPRGGSVLVT cSTScDQPKL LGIETPLPKK ELLLPGNNRK DATA SEQUENCE VYELSNVQED SQPMcYSNcP DGQSTAKTFL TVYWTPERVE LAPLPSWQPV DATA SEQUENCE GKNLTLRcQV EGGAPRANLT VVLLRGEKEL KREPAVGEPA EVTTTVLVRR DATA SEQUENCE DHHGANFScR TELDLRPQGL ELFENTSAPY QLQT 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.009 176.000 0.014 0.000 1.003 1 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 1 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 2 T N 1.848 116.412 114.554 0.016 0.000 2.689 2 T HA 0.557 4.908 4.350 0.003 0.000 0.308 2 T C 0.566 175.265 174.700 -0.001 0.000 1.021 2 T CA 0.393 62.499 62.100 0.009 0.000 0.973 2 T CB 0.811 69.685 68.868 0.011 0.000 1.113 2 T HN 0.368 nan 8.240 nan 0.000 0.522 3 S N -1.504 114.189 115.700 -0.012 0.000 2.614 3 S HA 0.575 5.047 4.470 0.003 0.000 0.280 3 S C -1.410 173.173 174.600 -0.029 0.000 1.111 3 S CA -0.943 57.247 58.200 -0.016 0.000 0.847 3 S CB 1.177 64.373 63.200 -0.005 0.000 1.079 3 S HN 0.845 nan 8.310 nan 0.000 0.452 4 V N 0.873 120.767 119.914 -0.033 0.000 3.147 4 V HA 0.935 5.057 4.120 0.003 0.000 0.299 4 V C -1.419 174.657 176.094 -0.030 0.000 1.302 4 V CA 0.511 62.785 62.300 -0.043 0.000 1.015 4 V CB 2.109 33.885 31.823 -0.080 0.000 1.086 4 V HN 2.053 nan 8.190 nan 0.000 0.437 5 S N 5.505 121.191 115.700 -0.022 0.000 2.550 5 S HA 0.772 5.244 4.470 0.003 0.000 0.270 5 S C -3.310 171.288 174.600 -0.003 0.000 1.145 5 S CA -1.193 57.003 58.200 -0.008 0.000 0.852 5 S CB 2.488 65.690 63.200 0.004 0.000 1.119 5 S HN 0.743 nan 8.310 nan 0.000 0.465 6 P HA 0.226 nan 4.420 nan 0.000 0.274 6 P C 0.855 178.164 177.300 0.016 0.000 1.231 6 P CA -0.401 62.710 63.100 0.017 0.000 0.790 6 P CB 1.155 32.872 31.700 0.029 0.000 0.951 7 S N 1.111 116.831 115.700 0.034 0.000 2.436 7 S HA 0.035 4.507 4.470 0.003 0.000 0.228 7 S C 0.674 175.347 174.600 0.121 0.000 1.014 7 S CA 0.630 58.859 58.200 0.050 0.000 0.950 7 S CB -0.200 63.042 63.200 0.070 0.000 0.784 7 S HN 0.433 nan 8.310 nan 0.000 0.504 8 K N 0.294 120.764 120.400 0.117 0.000 2.435 8 K HA 0.756 5.078 4.320 0.003 0.000 0.251 8 K C -1.711 174.952 176.600 0.104 0.000 0.954 8 K CA -0.811 55.568 56.287 0.153 0.000 0.820 8 K CB 2.675 35.257 32.500 0.137 0.000 1.292 8 K HN 0.064 nan 8.250 nan 0.000 0.436 9 V N 1.878 121.859 119.914 0.112 0.000 3.120 9 V HA 0.514 4.636 4.120 0.003 0.000 0.303 9 V C -1.050 175.107 176.094 0.104 0.000 1.238 9 V CA -0.937 61.418 62.300 0.092 0.000 1.008 9 V CB 2.354 34.225 31.823 0.081 0.000 1.064 9 V HN 0.678 nan 8.190 nan 0.000 0.434 10 I N 4.244 124.878 120.570 0.107 0.000 2.499 10 I HA 0.715 4.887 4.170 0.003 0.000 0.288 10 I C -1.108 175.133 176.117 0.207 0.000 1.048 10 I CA -0.550 60.836 61.300 0.143 0.000 1.062 10 I CB 1.923 39.976 38.000 0.088 0.000 1.238 10 I HN 0.699 nan 8.210 nan 0.000 0.426 11 L N 6.166 127.556 121.223 0.278 0.000 2.622 11 L HA 0.780 5.122 4.340 0.003 0.000 0.258 11 L C -3.083 173.862 176.870 0.124 0.000 0.996 11 L CA -1.612 53.392 54.840 0.274 0.000 0.858 11 L CB 2.429 44.568 42.059 0.134 0.000 1.449 11 L HN 0.152 nan 8.230 nan 0.000 0.411 12 P HA 0.269 nan 4.420 nan 0.000 0.276 12 P C -0.933 176.250 177.300 -0.196 0.000 1.252 12 P CA -0.353 62.500 63.100 -0.410 0.000 0.802 12 P CB 0.837 32.247 31.700 -0.483 0.000 1.035 13 R N -0.223 120.140 120.500 -0.229 0.000 2.734 13 R HA 0.330 4.672 4.340 0.003 0.000 0.266 13 R C 1.702 177.914 176.300 -0.147 0.000 1.044 13 R CA 1.835 57.815 56.100 -0.200 0.000 1.128 13 R CB -1.006 29.111 30.300 -0.304 0.000 1.010 13 R HN 0.876 nan 8.270 nan 0.000 0.461 14 G N 0.654 109.384 108.800 -0.115 0.000 2.257 14 G HA2 -0.295 3.667 3.960 0.003 0.000 0.267 14 G HA3 -0.295 3.667 3.960 0.003 0.000 0.267 14 G C 0.647 175.514 174.900 -0.056 0.000 0.984 14 G CA 0.247 45.297 45.100 -0.083 0.000 0.626 14 G HN 0.922 nan 8.290 nan 0.000 0.540 15 G N -0.140 108.627 108.800 -0.056 0.000 2.716 15 G HA2 0.571 4.533 3.960 0.003 0.000 0.251 15 G HA3 0.571 4.533 3.960 0.003 0.000 0.251 15 G C 0.399 175.292 174.900 -0.012 0.000 1.224 15 G CA 1.198 46.282 45.100 -0.027 0.000 0.891 15 G HN 1.798 nan 8.290 nan 0.000 0.561 16 S N -1.809 113.893 115.700 0.004 0.000 2.570 16 S HA 0.775 5.247 4.470 0.003 0.000 0.286 16 S C -0.636 173.976 174.600 0.020 0.000 1.099 16 S CA -0.420 57.786 58.200 0.009 0.000 0.913 16 S CB 1.951 65.156 63.200 0.009 0.000 1.085 16 S HN 1.334 nan 8.310 nan 0.000 0.480 17 V N -0.297 119.630 119.914 0.022 0.000 3.130 17 V HA 0.773 4.895 4.120 0.003 0.000 0.310 17 V C -1.372 174.740 176.094 0.030 0.000 1.158 17 V CA -1.066 61.250 62.300 0.027 0.000 1.029 17 V CB 1.377 33.216 31.823 0.027 0.000 1.057 17 V HN 0.789 nan 8.190 nan 0.000 0.436 18 L N 1.804 123.046 121.223 0.033 0.000 2.346 18 L HA 0.871 5.213 4.340 0.003 0.000 0.274 18 L C -0.391 176.501 176.870 0.037 0.000 1.007 18 L CA -0.269 54.597 54.840 0.044 0.000 0.818 18 L CB 1.917 43.999 42.059 0.038 0.000 1.284 18 L HN 0.676 nan 8.230 nan 0.000 0.424 19 V N -0.058 119.889 119.914 0.055 0.000 2.760 19 V HA 0.643 4.765 4.120 0.003 0.000 0.309 19 V C -0.200 175.933 176.094 0.065 0.000 1.077 19 V CA -0.813 61.501 62.300 0.024 0.000 0.910 19 V CB 1.939 33.734 31.823 -0.046 0.000 1.008 19 V HN 0.788 nan 8.190 nan 0.000 0.424 20 T N -0.258 114.316 114.554 0.034 0.000 2.874 20 T HA 0.318 4.670 4.350 0.003 0.000 0.321 20 T C -0.236 174.477 174.700 0.020 0.000 1.075 20 T CA -0.339 61.790 62.100 0.048 0.000 0.966 20 T CB 0.083 68.969 68.868 0.030 0.000 1.001 20 T HN 0.708 nan 8.240 nan 0.000 0.476 21 c N 4.998 123.621 118.600 0.039 0.000 2.492 21 c HA 0.496 5.068 4.570 0.003 0.000 0.362 21 c C 1.170 175.263 174.090 0.005 0.000 1.207 21 c CA -0.385 55.936 56.329 -0.014 0.000 1.626 21 c CB -2.020 40.466 42.510 -0.040 0.000 2.239 21 c HN 0.961 nan 8.230 nan 0.000 0.547 22 S N 1.794 117.491 115.700 -0.005 0.000 2.745 22 S HA 0.827 5.299 4.470 0.003 0.000 0.292 22 S C 0.082 174.683 174.600 0.000 0.000 1.133 22 S CA -0.492 57.709 58.200 0.002 0.000 0.998 22 S CB 1.803 65.004 63.200 0.002 0.000 1.087 22 S HN 0.836 nan 8.310 nan 0.000 0.551 23 T N 0.222 114.780 114.554 0.006 0.000 2.827 23 T HA 0.451 4.803 4.350 0.003 0.000 0.328 23 T C -1.886 172.821 174.700 0.012 0.000 1.598 23 T CA -0.652 61.454 62.100 0.011 0.000 1.043 23 T CB 0.919 69.798 68.868 0.019 0.000 1.447 23 T HN 0.673 nan 8.240 nan 0.000 0.491 24 S N 2.006 117.714 115.700 0.013 0.000 2.269 24 S HA 0.667 5.139 4.470 0.003 0.000 0.194 24 S C -0.380 174.228 174.600 0.013 0.000 1.547 24 S CA -0.641 57.566 58.200 0.011 0.000 1.186 24 S CB -0.666 62.540 63.200 0.010 0.000 1.069 24 S HN 0.786 nan 8.310 nan 0.000 0.473 25 c N 1.673 120.281 118.600 0.014 0.000 2.898 25 c HA 0.489 5.061 4.570 0.003 0.000 0.304 25 c C 1.483 175.580 174.090 0.012 0.000 1.237 25 c CA -0.541 55.796 56.329 0.014 0.000 1.529 25 c CB 1.896 44.417 42.510 0.019 0.000 2.021 25 c HN 0.883 nan 8.230 nan 0.000 0.474 26 D N 0.104 120.510 120.400 0.011 0.000 2.149 26 D HA -0.087 4.555 4.640 0.003 0.000 0.198 26 D C 0.511 176.817 176.300 0.010 0.000 0.990 26 D CA 1.825 55.831 54.000 0.009 0.000 0.839 26 D CB 0.234 41.039 40.800 0.008 0.000 0.948 26 D HN 0.585 nan 8.370 nan 0.000 0.460 27 Q N -0.779 119.028 119.800 0.012 0.000 3.091 27 Q HA 0.210 4.552 4.340 0.003 0.000 0.203 27 Q C -2.738 173.273 176.000 0.018 0.000 0.768 27 Q CA -1.095 54.716 55.803 0.013 0.000 0.955 27 Q CB 1.411 30.155 28.738 0.011 0.000 1.533 27 Q HN -0.028 nan 8.270 nan 0.000 0.472 28 P HA 0.155 nan 4.420 nan 0.000 0.271 28 P C -0.171 177.149 177.300 0.034 0.000 1.216 28 P CA -0.241 62.878 63.100 0.032 0.000 0.771 28 P CB 1.530 33.253 31.700 0.038 0.000 0.864 29 K N 2.132 122.554 120.400 0.036 0.000 2.444 29 K HA 0.221 4.543 4.320 0.003 0.000 0.193 29 K C 0.111 176.742 176.600 0.051 0.000 1.024 29 K CA 0.391 56.698 56.287 0.034 0.000 1.077 29 K CB -0.031 32.483 32.500 0.022 0.000 0.833 29 K HN 0.380 nan 8.250 nan 0.000 0.517 30 L N 0.425 121.696 121.223 0.080 0.000 2.700 30 L HA 0.352 4.694 4.340 0.003 0.000 0.255 30 L C -2.211 174.779 176.870 0.201 0.000 0.933 30 L CA -0.801 54.120 54.840 0.136 0.000 0.920 30 L CB 1.666 43.806 42.059 0.135 0.000 1.472 30 L HN -0.012 nan 8.230 nan 0.000 0.426 31 L N 2.523 123.870 121.223 0.205 0.000 2.493 31 L HA 0.956 5.298 4.340 0.003 0.000 0.265 31 L C -0.616 176.234 176.870 -0.034 0.000 0.954 31 L CA 0.374 55.271 54.840 0.095 0.000 0.844 31 L CB 1.977 44.059 42.059 0.039 0.000 1.302 31 L HN 0.724 nan 8.230 nan 0.000 0.405 32 G N 3.673 112.113 108.800 -0.601 0.000 2.550 32 G HA2 0.529 4.491 3.960 0.003 0.000 0.293 32 G HA3 0.529 4.491 3.960 0.003 0.000 0.293 32 G C -2.165 172.148 174.900 -0.979 0.000 1.402 32 G CA -0.495 44.202 45.100 -0.671 0.000 0.784 32 G HN 0.767 nan 8.290 nan 0.000 0.482 33 I N -0.540 119.641 120.570 -0.648 0.000 2.646 33 I HA 0.700 4.872 4.170 0.003 0.000 0.299 33 I C -1.138 174.805 176.117 -0.290 0.000 1.036 33 I CA -0.949 59.988 61.300 -0.605 0.000 1.074 33 I CB 2.370 39.783 38.000 -0.978 0.000 1.258 33 I HN 0.496 nan 8.210 nan 0.000 0.430 34 E N 4.987 125.088 120.200 -0.164 0.000 2.101 34 E HA 0.438 4.790 4.350 0.003 0.000 0.260 34 E C -1.258 175.303 176.600 -0.065 0.000 0.897 34 E CA -0.303 56.079 56.400 -0.030 0.000 0.744 34 E CB 0.920 30.656 29.700 0.060 0.000 1.140 34 E HN 0.632 nan 8.360 nan 0.000 0.419 35 T N 1.007 115.525 114.554 -0.059 0.000 2.853 35 T HA 0.500 4.852 4.350 0.003 0.000 0.311 35 T C -2.150 172.535 174.700 -0.026 0.000 1.307 35 T CA -1.450 60.619 62.100 -0.052 0.000 1.019 35 T CB 1.389 70.211 68.868 -0.077 0.000 1.264 35 T HN 0.094 nan 8.240 nan 0.000 0.497 36 P HA 0.321 nan 4.420 nan 0.000 0.235 36 P C -0.077 177.216 177.300 -0.011 0.000 1.177 36 P CA -0.032 63.062 63.100 -0.009 0.000 0.785 36 P CB -0.028 31.668 31.700 -0.007 0.000 0.885 37 L N 0.617 121.829 121.223 -0.018 0.000 2.452 37 L HA 0.226 4.568 4.340 0.003 0.000 0.267 37 L C -2.058 174.807 176.870 -0.008 0.000 1.188 37 L CA -1.620 53.211 54.840 -0.016 0.000 0.821 37 L CB -0.898 41.148 42.059 -0.021 0.000 1.102 37 L HN -0.203 nan 8.230 nan 0.000 0.470 38 P HA 0.080 nan 4.420 nan 0.000 0.265 38 P C -1.216 176.100 177.300 0.027 0.000 1.222 38 P CA -0.233 62.873 63.100 0.010 0.000 0.767 38 P CB 0.176 31.879 31.700 0.004 0.000 0.801 39 K N 2.161 122.591 120.400 0.049 0.000 2.138 39 K HA 0.704 5.026 4.320 0.003 0.000 0.263 39 K C -0.509 176.153 176.600 0.104 0.000 0.965 39 K CA -1.085 55.265 56.287 0.106 0.000 0.868 39 K CB 1.487 34.082 32.500 0.159 0.000 1.083 39 K HN -0.002 nan 8.250 nan 0.000 0.443 40 K N 2.435 122.907 120.400 0.121 0.000 2.652 40 K HA 0.092 4.414 4.320 0.003 0.000 0.249 40 K C -1.402 175.198 176.600 0.001 0.000 0.986 40 K CA -0.443 55.872 56.287 0.046 0.000 0.867 40 K CB 1.254 33.771 32.500 0.027 0.000 1.201 40 K HN 0.807 nan 8.250 nan 0.000 0.450 41 E N 4.745 124.875 120.200 -0.118 0.000 2.373 41 E HA 0.258 4.610 4.350 0.003 0.000 0.263 41 E C -0.440 176.055 176.600 -0.175 0.000 1.073 41 E CA -0.750 55.468 56.400 -0.303 0.000 0.894 41 E CB 1.209 30.639 29.700 -0.449 0.000 1.008 41 E HN 0.453 nan 8.360 nan 0.000 0.420 42 L N 1.506 122.620 121.223 -0.181 0.000 2.812 42 L HA 0.330 4.672 4.340 0.003 0.000 0.172 42 L C 0.977 177.790 176.870 -0.095 0.000 1.892 42 L CA -1.214 53.566 54.840 -0.102 0.000 2.525 42 L CB -0.078 41.942 42.059 -0.065 0.000 2.930 42 L HN 0.545 nan 8.230 nan 0.000 0.625 43 L N 0.830 122.012 121.223 -0.067 0.000 2.517 43 L HA -0.179 4.163 4.340 0.003 0.000 0.294 43 L C 1.060 177.893 176.870 -0.062 0.000 1.264 43 L CA 0.100 54.907 54.840 -0.054 0.000 0.839 43 L CB 0.319 42.356 42.059 -0.036 0.000 1.098 43 L HN 0.408 nan 8.230 nan 0.000 0.525 44 L N 3.006 124.201 121.223 -0.047 0.000 2.202 44 L HA 0.233 4.575 4.340 0.003 0.000 0.205 44 L C -1.317 175.534 176.870 -0.032 0.000 1.083 44 L CA 0.498 55.312 54.840 -0.042 0.000 0.790 44 L CB -1.057 40.982 42.059 -0.033 0.000 0.942 44 L HN 0.409 nan 8.230 nan 0.000 0.452 45 P HA 0.426 nan 4.420 nan 0.000 0.262 45 P C -0.176 177.113 177.300 -0.018 0.000 1.199 45 P CA 1.120 64.209 63.100 -0.019 0.000 0.763 45 P CB -0.047 31.644 31.700 -0.016 0.000 0.790 46 G N 3.031 111.823 108.800 -0.014 0.000 2.408 46 G HA2 0.018 3.980 3.960 0.003 0.000 0.682 46 G HA3 0.018 3.980 3.960 0.003 0.000 0.682 46 G C -0.092 174.802 174.900 -0.011 0.000 1.303 46 G CA -0.093 45.001 45.100 -0.011 0.000 0.966 46 G HN 0.519 nan 8.290 nan 0.000 0.560 47 N N -2.027 116.669 118.700 -0.006 0.000 2.271 47 N HA 0.057 4.799 4.740 0.003 0.000 0.267 47 N C 0.597 176.108 175.510 0.002 0.000 0.987 47 N CA 0.422 53.470 53.050 -0.003 0.000 0.824 47 N CB 0.131 38.618 38.487 0.000 0.000 1.775 47 N HN 0.334 nan 8.380 nan 0.000 0.728 48 N N 0.500 119.202 118.700 0.004 0.000 2.453 48 N HA 0.198 4.940 4.740 0.003 0.000 0.270 48 N C -0.931 174.583 175.510 0.007 0.000 1.195 48 N CA -0.018 53.038 53.050 0.009 0.000 0.902 48 N CB 0.889 39.382 38.487 0.010 0.000 1.186 48 N HN 0.329 nan 8.380 nan 0.000 0.510 49 R N 0.272 120.774 120.500 0.004 0.000 2.522 49 R HA 0.274 4.616 4.340 0.003 0.000 0.273 49 R C -1.656 174.645 176.300 0.001 0.000 1.133 49 R CA -0.500 55.603 56.100 0.006 0.000 0.969 49 R CB 1.390 31.691 30.300 0.003 0.000 1.235 49 R HN -0.062 nan 8.270 nan 0.000 0.433 50 K N 3.866 124.277 120.400 0.019 0.000 2.482 50 K HA 0.437 4.759 4.320 0.003 0.000 0.251 50 K C -1.558 175.082 176.600 0.067 0.000 0.936 50 K CA -0.695 55.594 56.287 0.004 0.000 0.791 50 K CB 2.246 34.761 32.500 0.024 0.000 1.213 50 K HN 0.304 nan 8.250 nan 0.000 0.428 51 V N 4.689 124.595 119.914 -0.012 0.000 2.581 51 V HA 0.510 4.632 4.120 0.003 0.000 0.303 51 V C -0.805 175.292 176.094 0.004 0.000 1.041 51 V CA -0.609 61.734 62.300 0.072 0.000 0.907 51 V CB 1.148 32.986 31.823 0.024 0.000 0.994 51 V HN 0.734 nan 8.190 nan 0.000 0.442 52 Y N 0.891 121.170 120.300 -0.036 0.000 2.876 52 Y HA 0.663 5.214 4.550 0.002 0.000 0.318 52 Y C 0.198 176.084 175.900 -0.024 0.000 1.275 52 Y CA -0.989 57.091 58.100 -0.032 0.000 1.144 52 Y CB 1.540 39.974 38.460 -0.042 0.000 1.376 52 Y HN 0.519 nan 8.280 nan 0.000 0.589 53 E N 1.343 121.658 120.200 0.192 0.000 2.378 53 E HA 0.292 4.644 4.350 0.003 0.000 0.282 53 E C -2.113 174.530 176.600 0.071 0.000 0.910 53 E CA -0.248 56.207 56.400 0.092 0.000 0.816 53 E CB 0.888 30.620 29.700 0.053 0.000 1.359 53 E HN 0.540 nan 8.360 nan 0.000 0.397 54 L N 3.789 125.037 121.223 0.041 0.000 2.315 54 L HA 0.302 4.643 4.340 0.003 0.000 0.283 54 L C 0.155 177.032 176.870 0.011 0.000 1.089 54 L CA -0.146 54.702 54.840 0.014 0.000 0.833 54 L CB 0.772 42.824 42.059 -0.011 0.000 1.170 54 L HN 0.457 nan 8.230 nan 0.000 0.442 55 S N 2.068 117.772 115.700 0.007 0.000 2.621 55 S HA 0.437 4.909 4.470 0.003 0.000 0.302 55 S C 0.221 174.813 174.600 -0.013 0.000 1.093 55 S CA -0.967 57.233 58.200 -0.001 0.000 1.017 55 S CB 1.620 64.821 63.200 0.002 0.000 1.077 55 S HN 0.680 nan 8.310 nan 0.000 0.517 56 N N -0.596 118.091 118.700 -0.023 0.000 2.727 56 N HA -0.140 4.602 4.740 0.003 0.000 0.249 56 N C -0.451 175.031 175.510 -0.046 0.000 1.048 56 N CA 0.670 53.697 53.050 -0.038 0.000 0.714 56 N CB -1.468 36.997 38.487 -0.036 0.000 0.959 56 N HN 0.729 nan 8.380 nan 0.000 0.544 57 V N 0.920 120.810 119.914 -0.040 0.000 2.439 57 V HA 0.035 4.157 4.120 0.003 0.000 0.271 57 V C 1.362 177.416 176.094 -0.067 0.000 1.040 57 V CA 0.461 62.737 62.300 -0.039 0.000 1.002 57 V CB 1.100 32.914 31.823 -0.015 0.000 1.000 57 V HN 0.226 nan 8.190 nan 0.000 0.477 58 Q N 4.192 123.944 119.800 -0.080 0.000 2.423 58 Q HA 0.298 4.640 4.340 0.003 0.000 0.231 58 Q C 0.152 176.088 176.000 -0.108 0.000 0.894 58 Q CA 0.278 56.000 55.803 -0.136 0.000 0.938 58 Q CB 1.020 29.658 28.738 -0.167 0.000 1.079 58 Q HN 0.799 nan 8.270 nan 0.000 0.552 59 E N 1.612 121.783 120.200 -0.048 0.000 2.227 59 E HA 0.163 4.515 4.350 0.003 0.000 0.268 59 E C -1.005 175.617 176.600 0.036 0.000 0.990 59 E CA -0.611 55.790 56.400 0.001 0.000 0.856 59 E CB 0.920 30.623 29.700 0.004 0.000 1.159 59 E HN -0.022 nan 8.360 nan 0.000 0.401 60 D N 1.582 122.024 120.400 0.071 0.000 2.380 60 D HA 0.002 4.644 4.640 0.003 0.000 0.270 60 D C -0.169 176.179 176.300 0.080 0.000 1.363 60 D CA 0.579 54.631 54.000 0.087 0.000 1.057 60 D CB 0.055 40.914 40.800 0.099 0.000 1.096 60 D HN 0.105 nan 8.370 nan 0.000 0.524 61 S N 1.639 117.378 115.700 0.065 0.000 2.645 61 S HA 0.353 4.825 4.470 0.003 0.000 0.266 61 S C -0.231 174.414 174.600 0.074 0.000 1.258 61 S CA -0.703 57.528 58.200 0.052 0.000 0.990 61 S CB 0.606 63.817 63.200 0.019 0.000 0.967 61 S HN 0.454 nan 8.310 nan 0.000 0.556 62 Q N 0.923 120.745 119.800 0.038 0.000 3.412 62 Q HA 0.349 4.691 4.340 0.003 0.000 0.219 62 Q C -3.015 172.928 176.000 -0.096 0.000 0.913 62 Q CA -1.757 54.042 55.803 -0.006 0.000 0.722 62 Q CB 0.572 29.363 28.738 0.088 0.000 1.385 62 Q HN 0.272 nan 8.270 nan 0.000 0.461 63 P HA 0.022 nan 4.420 nan 0.000 0.267 63 P C -0.802 176.392 177.300 -0.177 0.000 1.201 63 P CA 0.221 63.235 63.100 -0.143 0.000 0.775 63 P CB 0.489 32.095 31.700 -0.157 0.000 0.854 64 M N 2.250 121.757 119.600 -0.155 0.000 2.090 64 M HA 0.267 4.749 4.480 0.003 0.000 0.277 64 M C -1.433 174.780 176.300 -0.145 0.000 0.935 64 M CA -0.398 54.822 55.300 -0.132 0.000 0.966 64 M CB 0.775 33.335 32.600 -0.067 0.000 1.635 64 M HN 0.277 nan 8.290 nan 0.000 0.446 65 c N 5.145 123.641 118.600 -0.173 0.000 2.499 65 c HA 0.467 5.039 4.570 0.003 0.000 0.386 65 c C -0.076 173.946 174.090 -0.113 0.000 1.293 65 c CA -0.383 55.812 56.329 -0.223 0.000 1.884 65 c CB -1.038 41.362 42.510 -0.182 0.000 2.509 65 c HN 0.758 nan 8.230 nan 0.000 0.566 66 Y N 1.281 121.553 120.300 -0.047 0.000 2.730 66 Y HA 0.870 5.423 4.550 0.004 0.000 0.325 66 Y C -0.127 175.769 175.900 -0.008 0.000 1.132 66 Y CA -1.894 56.190 58.100 -0.027 0.000 1.206 66 Y CB 0.704 39.150 38.460 -0.024 0.000 1.390 66 Y HN 0.607 nan 8.280 nan 0.000 0.555 67 S N 0.635 116.590 115.700 0.425 0.000 2.582 67 S HA 0.317 4.789 4.470 0.003 0.000 0.296 67 S C -2.291 172.407 174.600 0.164 0.000 1.118 67 S CA -1.063 57.304 58.200 0.278 0.000 0.947 67 S CB 0.127 63.400 63.200 0.121 0.000 1.131 67 S HN 0.691 nan 8.310 nan 0.000 0.453 68 N N 2.265 121.044 118.700 0.131 0.000 2.521 68 N HA 0.378 5.120 4.740 0.003 0.000 0.236 68 N C -0.577 174.961 175.510 0.047 0.000 1.067 68 N CA -0.172 52.908 53.050 0.049 0.000 0.939 68 N CB 0.695 39.190 38.487 0.013 0.000 1.201 68 N HN 0.650 nan 8.380 nan 0.000 0.511 69 c N 2.289 120.912 118.600 0.038 0.000 2.351 69 c HA 0.354 4.926 4.570 0.003 0.000 0.359 69 c C -0.325 173.776 174.090 0.018 0.000 1.193 69 c CA -1.345 55.002 56.329 0.030 0.000 2.270 69 c CB 1.838 44.365 42.510 0.028 0.000 2.369 69 c HN 0.562 nan 8.230 nan 0.000 0.553 70 P HA -0.201 nan 4.420 nan 0.000 0.215 70 P C 0.855 178.160 177.300 0.008 0.000 1.157 70 P CA 1.946 65.052 63.100 0.010 0.000 0.874 70 P CB 0.103 31.808 31.700 0.010 0.000 0.790 71 D N 0.101 120.507 120.400 0.010 0.000 2.123 71 D HA -0.010 4.632 4.640 0.003 0.000 0.196 71 D C 1.084 177.388 176.300 0.008 0.000 0.992 71 D CA 1.846 55.851 54.000 0.009 0.000 0.833 71 D CB -0.304 40.502 40.800 0.010 0.000 0.954 71 D HN 0.345 nan 8.370 nan 0.000 0.455 72 G N -1.386 107.421 108.800 0.010 0.000 2.320 72 G HA2 0.110 4.072 3.960 0.003 0.000 0.297 72 G HA3 0.110 4.072 3.960 0.003 0.000 0.297 72 G C -1.781 173.128 174.900 0.014 0.000 1.344 72 G CA -0.665 44.439 45.100 0.008 0.000 0.851 72 G HN 0.182 nan 8.290 nan 0.000 0.567 73 Q N 0.153 119.958 119.800 0.008 0.000 2.274 73 Q HA 0.639 4.981 4.340 0.003 0.000 0.256 73 Q C -0.246 175.769 176.000 0.026 0.000 0.927 73 Q CA -0.314 55.498 55.803 0.017 0.000 0.939 73 Q CB 0.777 29.505 28.738 -0.016 0.000 1.201 73 Q HN 0.577 nan 8.270 nan 0.000 0.426 74 S N 2.060 117.788 115.700 0.047 0.000 2.715 74 S HA 0.709 5.180 4.470 0.003 0.000 0.307 74 S C -0.881 173.753 174.600 0.058 0.000 1.119 74 S CA -0.699 57.526 58.200 0.040 0.000 0.937 74 S CB 2.128 65.347 63.200 0.031 0.000 1.150 74 S HN 0.625 nan 8.310 nan 0.000 0.521 75 T N 1.153 115.728 114.554 0.035 0.000 2.952 75 T HA 0.715 5.067 4.350 0.003 0.000 0.305 75 T C -1.259 173.437 174.700 -0.006 0.000 1.064 75 T CA -0.499 61.618 62.100 0.027 0.000 1.008 75 T CB 1.628 70.513 68.868 0.029 0.000 1.078 75 T HN 0.828 nan 8.240 nan 0.000 0.459 76 A N 2.888 125.688 122.820 -0.033 0.000 2.319 76 A HA 0.755 5.077 4.320 0.003 0.000 0.310 76 A C -0.436 177.076 177.584 -0.118 0.000 1.152 76 A CA -0.732 51.267 52.037 -0.063 0.000 0.783 76 A CB 0.947 19.913 19.000 -0.056 0.000 1.184 76 A HN 0.678 nan 8.150 nan 0.000 0.474 77 K N 1.692 121.991 120.400 -0.167 0.000 2.206 77 K HA 0.576 4.898 4.320 0.003 0.000 0.264 77 K C -0.350 175.964 176.600 -0.477 0.000 0.967 77 K CA -0.200 55.896 56.287 -0.318 0.000 0.844 77 K CB 1.468 33.754 32.500 -0.357 0.000 1.099 77 K HN 0.686 nan 8.250 nan 0.000 0.441 78 T N 2.262 116.520 114.554 -0.493 0.000 2.949 78 T HA 0.615 4.967 4.350 0.003 0.000 0.287 78 T C -1.350 172.973 174.700 -0.630 0.000 1.034 78 T CA -0.588 61.258 62.100 -0.422 0.000 1.018 78 T CB 0.399 69.157 68.868 -0.183 0.000 1.135 78 T HN 0.347 nan 8.240 nan 0.000 0.532 79 F N 2.523 122.474 119.950 0.002 0.000 2.496 79 F HA 0.500 5.027 4.527 -0.000 0.000 0.341 79 F C -0.240 175.570 175.800 0.017 0.000 1.134 79 F CA -0.965 57.041 58.000 0.009 0.000 0.968 79 F CB 1.463 40.471 39.000 0.014 0.000 1.205 79 F HN 0.282 nan 8.300 nan 0.000 0.436 80 L N 3.727 125.059 121.223 0.181 0.000 2.264 80 L HA 0.529 4.871 4.340 0.003 0.000 0.289 80 L C -0.183 176.768 176.870 0.134 0.000 1.044 80 L CA -0.286 54.628 54.840 0.124 0.000 0.807 80 L CB 1.486 43.586 42.059 0.070 0.000 1.192 80 L HN 0.537 nan 8.230 nan 0.000 0.425 81 T N 2.764 117.398 114.554 0.133 0.000 2.779 81 T HA 0.477 4.829 4.350 0.003 0.000 0.280 81 T C -0.018 174.781 174.700 0.166 0.000 0.987 81 T CA -0.402 61.780 62.100 0.137 0.000 0.966 81 T CB 2.095 71.038 68.868 0.125 0.000 0.933 81 T HN 0.200 nan 8.240 nan 0.000 0.442 82 V N 4.706 124.722 119.914 0.171 0.000 2.483 82 V HA 0.579 4.701 4.120 0.003 0.000 0.295 82 V C -0.735 175.544 176.094 0.308 0.000 1.035 82 V CA -1.006 61.404 62.300 0.185 0.000 0.896 82 V CB 0.682 32.567 31.823 0.103 0.000 0.986 82 V HN 0.896 nan 8.190 nan 0.000 0.447 83 Y N 3.829 124.247 120.300 0.196 0.000 2.462 83 Y HA 0.919 5.473 4.550 0.006 0.000 0.346 83 Y C -1.284 174.759 175.900 0.238 0.000 0.976 83 Y CA -1.375 56.819 58.100 0.158 0.000 1.044 83 Y CB 2.000 40.481 38.460 0.035 0.000 1.230 83 Y HN 0.749 nan 8.280 nan 0.000 0.455 84 W N 1.808 123.017 121.300 -0.151 0.000 3.363 84 W HA 0.477 5.139 4.660 0.002 0.000 0.306 84 W C -1.766 174.701 176.519 -0.087 0.000 1.253 84 W CA -0.976 56.222 57.345 -0.245 0.000 1.195 84 W CB 0.878 30.204 29.460 -0.223 0.000 1.366 84 W HN 0.890 nan 8.180 nan 0.000 0.551 85 T N 1.328 115.896 114.554 0.024 0.000 2.794 85 T HA 0.361 4.713 4.350 0.003 0.000 0.296 85 T C -1.385 173.336 174.700 0.035 0.000 0.949 85 T CA -1.123 60.973 62.100 -0.007 0.000 1.101 85 T CB 0.799 69.692 68.868 0.041 0.000 0.905 85 T HN 0.294 nan 8.240 nan 0.000 0.516 86 P HA -0.023 nan 4.420 nan 0.000 0.269 86 P C 0.736 178.093 177.300 0.094 0.000 1.200 86 P CA 0.027 63.103 63.100 -0.041 0.000 0.779 86 P CB 0.906 32.551 31.700 -0.092 0.000 0.841 87 E N 0.903 121.184 120.200 0.135 0.000 2.006 87 E HA -0.143 4.209 4.350 0.003 0.000 0.192 87 E C 0.771 177.412 176.600 0.069 0.000 0.993 87 E CA 1.189 57.660 56.400 0.118 0.000 0.808 87 E CB 0.013 29.786 29.700 0.122 0.000 0.764 87 E HN 0.535 nan 8.360 nan 0.000 0.449 88 R N -0.498 120.033 120.500 0.051 0.000 2.604 88 R HA 0.388 4.730 4.340 0.003 0.000 0.281 88 R C -0.175 176.138 176.300 0.023 0.000 1.020 88 R CA -0.403 55.719 56.100 0.036 0.000 0.899 88 R CB 1.581 31.902 30.300 0.034 0.000 1.205 88 R HN -0.019 nan 8.270 nan 0.000 0.450 89 V N 1.275 121.202 119.914 0.021 0.000 3.644 89 V HA 0.055 4.177 4.120 0.003 0.000 0.267 89 V C 0.617 176.721 176.094 0.016 0.000 1.277 89 V CA 0.366 62.675 62.300 0.014 0.000 1.096 89 V CB -0.267 31.566 31.823 0.016 0.000 0.828 89 V HN 0.911 nan 8.190 nan 0.000 0.446 90 E N 1.515 121.728 120.200 0.021 0.000 2.604 90 E HA -0.041 4.311 4.350 0.003 0.000 0.267 90 E C -0.239 176.368 176.600 0.011 0.000 0.970 90 E CA 0.440 56.853 56.400 0.022 0.000 0.956 90 E CB 0.389 30.104 29.700 0.025 0.000 0.939 90 E HN 0.683 nan 8.360 nan 0.000 0.465 91 L N 0.760 121.988 121.223 0.008 0.000 2.334 91 L HA 0.928 5.270 4.340 0.003 0.000 0.270 91 L C -0.670 176.188 176.870 -0.020 0.000 1.018 91 L CA -0.816 54.015 54.840 -0.016 0.000 0.811 91 L CB 1.950 43.991 42.059 -0.031 0.000 1.271 91 L HN 0.514 nan 8.230 nan 0.000 0.443 92 A N 2.460 125.253 122.820 -0.044 0.000 2.606 92 A HA 0.965 5.287 4.320 0.003 0.000 0.293 92 A C -2.675 174.873 177.584 -0.060 0.000 1.082 92 A CA -0.721 51.296 52.037 -0.032 0.000 0.685 92 A CB 1.892 20.890 19.000 -0.004 0.000 1.284 92 A HN 0.721 nan 8.150 nan 0.000 0.408 93 P HA 0.264 nan 4.420 nan 0.000 0.482 93 P C -0.779 176.567 177.300 0.077 0.000 1.182 93 P CA -0.191 62.928 63.100 0.031 0.000 1.896 93 P CB -0.335 31.380 31.700 0.025 0.000 1.857 94 L N 2.093 123.362 121.223 0.076 0.000 2.516 94 L HA 0.171 4.513 4.340 0.003 0.000 0.288 94 L C -1.422 175.586 176.870 0.229 0.000 1.246 94 L CA -0.969 53.955 54.840 0.140 0.000 0.844 94 L CB -0.515 41.595 42.059 0.086 0.000 1.106 94 L HN 0.037 nan 8.230 nan 0.000 0.509 95 P HA 0.160 nan 4.420 nan 0.000 0.278 95 P C 0.176 177.485 177.300 0.015 0.000 1.238 95 P CA -0.497 62.666 63.100 0.105 0.000 0.794 95 P CB 1.389 33.167 31.700 0.130 0.000 0.955 96 S N 0.730 116.349 115.700 -0.136 0.000 2.381 96 S HA -0.166 4.306 4.470 0.003 0.000 0.230 96 S C 0.396 174.663 174.600 -0.555 0.000 1.052 96 S CA 1.433 59.336 58.200 -0.496 0.000 1.068 96 S CB -0.658 62.108 63.200 -0.723 0.000 0.918 96 S HN 0.547 nan 8.310 nan 0.000 0.448 97 W N 1.594 122.875 121.300 -0.033 0.000 2.376 97 W HA 0.681 5.343 4.660 0.004 0.000 0.322 97 W C 0.275 176.800 176.519 0.011 0.000 1.160 97 W CA -0.567 56.773 57.345 -0.008 0.000 1.218 97 W CB 0.450 29.909 29.460 -0.002 0.000 1.205 97 W HN -0.003 nan 8.180 nan 0.000 0.559 98 Q N 1.793 121.718 119.800 0.210 0.000 2.353 98 Q HA 0.281 4.623 4.340 0.003 0.000 0.275 98 Q C -2.633 173.437 176.000 0.116 0.000 1.029 98 Q CA -2.021 53.863 55.803 0.136 0.000 0.848 98 Q CB 2.143 30.936 28.738 0.091 0.000 1.390 98 Q HN 0.153 nan 8.270 nan 0.000 0.401 99 P HA 0.043 nan 4.420 nan 0.000 0.271 99 P C -0.052 177.272 177.300 0.040 0.000 1.233 99 P CA -0.325 62.811 63.100 0.060 0.000 0.764 99 P CB 0.459 32.184 31.700 0.041 0.000 0.825 100 V N 1.324 121.263 119.914 0.042 0.000 2.872 100 V HA 0.400 4.522 4.120 0.003 0.000 0.307 100 V C 1.066 177.156 176.094 -0.007 0.000 1.072 100 V CA 0.306 62.617 62.300 0.018 0.000 1.148 100 V CB -0.532 31.311 31.823 0.033 0.000 0.954 100 V HN 0.956 nan 8.190 nan 0.000 0.490 101 G N 2.118 110.893 108.800 -0.041 0.000 2.326 101 G HA2 -0.192 3.770 3.960 0.003 0.000 0.286 101 G HA3 -0.192 3.770 3.960 0.003 0.000 0.286 101 G C -0.140 174.738 174.900 -0.037 0.000 1.096 101 G CA 0.352 45.427 45.100 -0.042 0.000 1.003 101 G HN 1.098 nan 8.290 nan 0.000 0.503 102 K N 0.061 120.430 120.400 -0.052 0.000 2.413 102 K HA 0.349 4.671 4.320 0.003 0.000 0.257 102 K C 0.223 176.789 176.600 -0.056 0.000 0.946 102 K CA -1.069 55.194 56.287 -0.039 0.000 0.823 102 K CB 0.959 33.445 32.500 -0.024 0.000 1.109 102 K HN 0.122 nan 8.250 nan 0.000 0.427 103 N N 4.635 123.308 118.700 -0.044 0.000 2.906 103 N HA 0.030 4.772 4.740 0.003 0.000 0.282 103 N C 0.323 175.804 175.510 -0.049 0.000 1.293 103 N CA -0.156 52.867 53.050 -0.045 0.000 1.059 103 N CB -0.435 38.033 38.487 -0.032 0.000 1.388 103 N HN 0.556 nan 8.380 nan 0.000 0.533 104 L N -0.503 120.683 121.223 -0.061 0.000 2.482 104 L HA 0.259 4.601 4.340 0.003 0.000 0.273 104 L C -0.059 176.755 176.870 -0.094 0.000 1.228 104 L CA -0.373 54.422 54.840 -0.074 0.000 0.827 104 L CB 0.412 42.422 42.059 -0.082 0.000 1.099 104 L HN 0.197 nan 8.230 nan 0.000 0.494 105 T N 2.408 116.901 114.554 -0.102 0.000 2.795 105 T HA 0.517 4.869 4.350 0.003 0.000 0.282 105 T C -0.193 174.405 174.700 -0.170 0.000 0.980 105 T CA -0.769 61.266 62.100 -0.108 0.000 1.012 105 T CB 1.277 70.099 68.868 -0.077 0.000 0.936 105 T HN 0.567 nan 8.240 nan 0.000 0.457 106 L N 3.036 124.163 121.223 -0.161 0.000 2.276 106 L HA 0.542 4.884 4.340 0.003 0.000 0.286 106 L C 0.353 177.149 176.870 -0.123 0.000 1.024 106 L CA -0.734 53.984 54.840 -0.204 0.000 0.826 106 L CB 1.315 43.279 42.059 -0.159 0.000 1.211 106 L HN 0.620 nan 8.230 nan 0.000 0.422 107 R N 2.454 122.877 120.500 -0.128 0.000 2.562 107 R HA 0.601 4.943 4.340 0.003 0.000 0.298 107 R C -1.352 174.909 176.300 -0.066 0.000 0.961 107 R CA -0.261 55.792 56.100 -0.078 0.000 0.881 107 R CB 1.901 32.161 30.300 -0.067 0.000 1.159 107 R HN 0.655 nan 8.270 nan 0.000 0.450 108 c N 3.210 121.787 118.600 -0.039 0.000 2.547 108 c HA 0.545 5.117 4.570 0.003 0.000 0.313 108 c C -1.416 172.664 174.090 -0.017 0.000 1.191 108 c CA -0.336 55.978 56.329 -0.025 0.000 1.474 108 c CB 1.710 44.212 42.510 -0.014 0.000 2.081 108 c HN 0.827 nan 8.230 nan 0.000 0.476 109 Q N 3.110 122.903 119.800 -0.011 0.000 2.323 109 Q HA 0.619 4.960 4.340 0.003 0.000 0.271 109 Q C -0.922 175.076 176.000 -0.004 0.000 1.048 109 Q CA -0.586 55.212 55.803 -0.008 0.000 0.792 109 Q CB 2.411 31.146 28.738 -0.005 0.000 1.280 109 Q HN 0.819 nan 8.270 nan 0.000 0.441 110 V N -0.212 119.697 119.914 -0.009 0.000 2.555 110 V HA 0.636 4.758 4.120 0.003 0.000 0.302 110 V C -0.773 175.313 176.094 -0.013 0.000 1.038 110 V CA -0.670 61.622 62.300 -0.014 0.000 0.887 110 V CB 1.684 33.490 31.823 -0.029 0.000 0.991 110 V HN 0.860 nan 8.190 nan 0.000 0.434 111 E N 4.234 124.434 120.200 0.000 0.000 2.149 111 E HA 0.766 5.118 4.350 0.003 0.000 0.255 111 E C 0.187 176.808 176.600 0.035 0.000 0.888 111 E CA -0.177 56.238 56.400 0.024 0.000 0.742 111 E CB 1.143 30.874 29.700 0.050 0.000 1.164 111 E HN 1.776 nan 8.360 nan 0.000 0.422 112 G N 1.968 110.749 108.800 -0.032 0.000 2.384 112 G HA2 0.333 4.295 3.960 0.003 0.000 0.204 112 G HA3 0.333 4.295 3.960 0.003 0.000 0.204 112 G C 0.180 174.672 174.900 -0.681 0.000 1.237 112 G CA -0.171 44.798 45.100 -0.218 0.000 1.060 112 G HN 1.509 nan 8.290 nan 0.000 0.514 113 G N -1.593 106.235 108.800 -1.620 0.000 3.307 113 G HA2 0.575 4.537 3.960 0.003 0.000 0.686 113 G HA3 0.575 4.537 3.960 0.003 0.000 0.686 113 G C -0.048 174.243 174.900 -1.015 0.000 0.983 113 G CA 0.924 45.315 45.100 -1.182 0.000 0.804 113 G HN 2.803 nan 8.290 nan 0.000 0.531 114 A N 4.676 126.929 122.820 -0.945 0.000 2.594 114 A HA 0.987 5.309 4.320 0.003 0.000 0.295 114 A C -2.846 174.697 177.584 -0.069 0.000 1.071 114 A CA -1.093 50.730 52.037 -0.357 0.000 0.685 114 A CB 2.464 21.413 19.000 -0.085 0.000 1.285 114 A HN 0.933 nan 8.150 nan 0.000 0.405 115 P HA 0.131 nan 4.420 nan 0.000 0.276 115 P C 0.201 177.481 177.300 -0.034 0.000 1.243 115 P CA -0.142 62.969 63.100 0.019 0.000 0.768 115 P CB 0.828 32.558 31.700 0.049 0.000 0.856 116 R N 3.304 123.775 120.500 -0.048 0.000 2.303 116 R HA -0.084 4.258 4.340 0.003 0.000 0.225 116 R C 1.633 177.911 176.300 -0.037 0.000 1.114 116 R CA 1.039 57.103 56.100 -0.060 0.000 1.007 116 R CB -1.148 29.122 30.300 -0.048 0.000 0.861 116 R HN 0.537 nan 8.270 nan 0.000 0.471 117 A N -0.270 122.536 122.820 -0.022 0.000 2.275 117 A HA 0.072 4.394 4.320 0.003 0.000 0.212 117 A C 1.223 178.795 177.584 -0.019 0.000 1.201 117 A CA 0.250 52.276 52.037 -0.019 0.000 0.843 117 A CB -0.074 18.917 19.000 -0.015 0.000 0.873 117 A HN 0.375 nan 8.150 nan 0.000 0.492 118 N N -1.229 117.460 118.700 -0.020 0.000 2.273 118 N HA 0.149 4.891 4.740 0.003 0.000 0.192 118 N C -0.301 175.199 175.510 -0.017 0.000 1.132 118 N CA -0.284 52.757 53.050 -0.015 0.000 0.887 118 N CB 0.507 38.991 38.487 -0.004 0.000 1.048 118 N HN 0.331 nan 8.380 nan 0.000 0.490 119 L N 2.844 124.048 121.223 -0.031 0.000 2.315 119 L HA 0.198 4.540 4.340 0.003 0.000 0.283 119 L C 0.129 176.979 176.870 -0.034 0.000 1.089 119 L CA 0.202 55.019 54.840 -0.039 0.000 0.833 119 L CB 0.278 42.289 42.059 -0.080 0.000 1.170 119 L HN 0.043 nan 8.230 nan 0.000 0.442 120 T N 2.122 116.662 114.554 -0.024 0.000 2.940 120 T HA 0.788 5.140 4.350 0.003 0.000 0.288 120 T C -0.328 174.362 174.700 -0.018 0.000 1.033 120 T CA -0.848 61.240 62.100 -0.020 0.000 1.033 120 T CB 1.774 70.632 68.868 -0.016 0.000 1.079 120 T HN 0.294 nan 8.240 nan 0.000 0.496 121 V N 1.309 121.214 119.914 -0.015 0.000 2.769 121 V HA 0.815 4.937 4.120 0.003 0.000 0.312 121 V C -0.710 175.381 176.094 -0.005 0.000 1.061 121 V CA -0.807 61.486 62.300 -0.011 0.000 0.931 121 V CB 1.899 33.714 31.823 -0.013 0.000 1.010 121 V HN 0.914 nan 8.190 nan 0.000 0.433 122 V N 6.051 125.965 119.914 -0.000 0.000 2.655 122 V HA 0.568 4.689 4.120 0.003 0.000 0.301 122 V C -1.026 175.077 176.094 0.014 0.000 1.082 122 V CA -0.302 62.001 62.300 0.005 0.000 0.899 122 V CB 1.755 33.579 31.823 0.001 0.000 1.014 122 V HN 0.751 nan 8.190 nan 0.000 0.429 123 L N 7.377 128.613 121.223 0.022 0.000 2.375 123 L HA 0.741 5.083 4.340 0.003 0.000 0.271 123 L C -0.453 176.447 176.870 0.050 0.000 1.107 123 L CA -0.487 54.378 54.840 0.042 0.000 0.806 123 L CB 1.481 43.567 42.059 0.045 0.000 1.146 123 L HN 0.759 nan 8.230 nan 0.000 0.447 124 L N 0.877 122.141 121.223 0.069 0.000 2.643 124 L HA 0.513 4.855 4.340 0.003 0.000 0.256 124 L C -0.964 175.886 176.870 -0.034 0.000 0.931 124 L CA -0.913 53.940 54.840 0.023 0.000 0.895 124 L CB 1.894 43.948 42.059 -0.008 0.000 1.430 124 L HN 0.588 nan 8.230 nan 0.000 0.419 125 R N 2.346 122.723 120.500 -0.204 0.000 2.825 125 R HA 0.597 4.939 4.340 0.003 0.000 0.261 125 R C 0.383 176.482 176.300 -0.335 0.000 1.341 125 R CA 0.873 56.620 56.100 -0.589 0.000 1.353 125 R CB -0.014 29.689 30.300 -0.995 0.000 1.191 125 R HN 1.190 nan 8.270 nan 0.000 0.590 126 G N 1.914 110.594 108.800 -0.199 0.000 2.681 126 G HA2 -0.242 3.720 3.960 0.003 0.000 0.220 126 G HA3 -0.242 3.720 3.960 0.003 0.000 0.220 126 G C -0.023 174.825 174.900 -0.087 0.000 1.353 126 G CA -0.487 44.538 45.100 -0.125 0.000 0.872 126 G HN 0.555 nan 8.290 nan 0.000 0.557 127 E N 0.588 120.748 120.200 -0.067 0.000 2.401 127 E HA -0.023 4.328 4.350 0.003 0.000 0.203 127 E C 0.909 177.479 176.600 -0.050 0.000 1.229 127 E CA 0.899 57.270 56.400 -0.049 0.000 1.000 127 E CB -0.203 29.474 29.700 -0.040 0.000 1.052 127 E HN 0.434 nan 8.360 nan 0.000 0.497 128 K N 1.626 121.988 120.400 -0.064 0.000 2.307 128 K HA 0.084 4.406 4.320 0.003 0.000 0.263 128 K C -0.833 175.743 176.600 -0.041 0.000 0.973 128 K CA -0.736 55.518 56.287 -0.055 0.000 0.846 128 K CB 0.771 33.227 32.500 -0.074 0.000 1.100 128 K HN -0.227 nan 8.250 nan 0.000 0.438 129 E N 4.764 124.948 120.200 -0.026 0.000 2.383 129 E HA -0.054 4.298 4.350 0.003 0.000 0.257 129 E C 0.345 176.943 176.600 -0.004 0.000 1.079 129 E CA -0.203 56.188 56.400 -0.013 0.000 0.934 129 E CB 0.375 30.068 29.700 -0.011 0.000 0.978 129 E HN 0.405 nan 8.360 nan 0.000 0.462 130 L N 2.314 123.542 121.223 0.008 0.000 2.249 130 L HA 0.283 4.625 4.340 0.003 0.000 0.207 130 L C 0.059 176.944 176.870 0.025 0.000 1.090 130 L CA 1.183 56.040 54.840 0.027 0.000 0.802 130 L CB -0.630 41.466 42.059 0.061 0.000 0.947 130 L HN 0.720 nan 8.230 nan 0.000 0.453 131 K N -0.242 120.168 120.400 0.017 0.000 2.560 131 K HA 0.210 4.532 4.320 0.003 0.000 0.276 131 K C -1.059 175.544 176.600 0.005 0.000 1.025 131 K CA -0.332 55.961 56.287 0.011 0.000 0.974 131 K CB 0.984 33.492 32.500 0.014 0.000 1.347 131 K HN -0.087 nan 8.250 nan 0.000 0.447 132 R N 3.031 123.531 120.500 -0.000 0.000 2.246 132 R HA 0.335 4.677 4.340 0.003 0.000 0.332 132 R C -0.790 175.506 176.300 -0.006 0.000 0.974 132 R CA -0.539 55.558 56.100 -0.004 0.000 0.837 132 R CB 1.579 31.875 30.300 -0.007 0.000 1.145 132 R HN 0.487 nan 8.270 nan 0.000 0.467 133 E N 3.413 123.609 120.200 -0.007 0.000 2.314 133 E HA 0.303 4.655 4.350 0.003 0.000 0.272 133 E C -2.573 174.019 176.600 -0.013 0.000 0.884 133 E CA -2.266 54.128 56.400 -0.010 0.000 0.753 133 E CB 3.091 32.786 29.700 -0.008 0.000 1.213 133 E HN 0.285 nan 8.360 nan 0.000 0.432 134 P HA 0.026 nan 4.420 nan 0.000 0.271 134 P C -0.737 176.549 177.300 -0.022 0.000 1.216 134 P CA -0.120 62.968 63.100 -0.020 0.000 0.771 134 P CB 0.661 32.350 31.700 -0.018 0.000 0.864 135 A N 3.917 126.718 122.820 -0.030 0.000 2.526 135 A HA 0.144 4.466 4.320 0.003 0.000 0.267 135 A C 0.259 177.826 177.584 -0.029 0.000 1.095 135 A CA 0.005 52.022 52.037 -0.035 0.000 0.775 135 A CB -0.653 18.314 19.000 -0.055 0.000 1.036 135 A HN 0.486 nan 8.150 nan 0.000 0.510 136 V N 4.819 124.721 119.914 -0.021 0.000 2.384 136 V HA 0.695 4.817 4.120 0.003 0.000 0.287 136 V C 0.715 176.803 176.094 -0.010 0.000 1.020 136 V CA 1.147 63.438 62.300 -0.014 0.000 0.850 136 V CB 0.352 32.168 31.823 -0.011 0.000 0.987 136 V HN 2.488 nan 8.190 nan 0.000 0.436 137 G N 5.627 114.423 108.800 -0.006 0.000 2.642 137 G HA2 -0.085 3.877 3.960 0.003 0.000 0.231 137 G HA3 -0.085 3.877 3.960 0.003 0.000 0.231 137 G C -0.409 174.494 174.900 0.004 0.000 1.338 137 G CA 0.440 45.540 45.100 0.001 0.000 0.883 137 G HN 1.831 nan 8.290 nan 0.000 0.570 138 E N 0.328 120.535 120.200 0.012 0.000 2.378 138 E HA 0.637 4.989 4.350 0.003 0.000 0.282 138 E C -2.404 174.207 176.600 0.019 0.000 0.910 138 E CA -1.070 55.342 56.400 0.020 0.000 0.816 138 E CB 1.100 30.823 29.700 0.038 0.000 1.359 138 E HN 0.582 nan 8.360 nan 0.000 0.397 139 P HA 0.475 nan 4.420 nan 0.000 0.276 139 P C -1.061 176.239 177.300 -0.001 0.000 1.261 139 P CA -0.726 62.380 63.100 0.009 0.000 0.800 139 P CB 1.014 32.720 31.700 0.009 0.000 1.066 140 A N 0.949 123.763 122.820 -0.009 0.000 2.410 140 A HA 0.105 4.427 4.320 0.003 0.000 0.292 140 A C 0.443 178.020 177.584 -0.012 0.000 1.232 140 A CA -0.264 51.764 52.037 -0.014 0.000 0.893 140 A CB -0.761 18.225 19.000 -0.023 0.000 1.131 140 A HN 0.585 nan 8.150 nan 0.000 0.530 141 E N 2.482 122.675 120.200 -0.010 0.000 2.344 141 E HA 0.380 4.731 4.350 0.003 0.000 0.270 141 E C -1.304 175.288 176.600 -0.013 0.000 1.021 141 E CA 0.021 56.414 56.400 -0.012 0.000 0.887 141 E CB 0.737 30.431 29.700 -0.010 0.000 0.997 141 E HN 0.396 nan 8.360 nan 0.000 0.429 142 V N 4.124 124.029 119.914 -0.016 0.000 2.817 142 V HA 0.412 4.534 4.120 0.003 0.000 0.303 142 V C -1.305 174.777 176.094 -0.019 0.000 1.151 142 V CA -0.258 62.033 62.300 -0.015 0.000 0.929 142 V CB 2.696 34.512 31.823 -0.012 0.000 1.030 142 V HN 0.868 nan 8.190 nan 0.000 0.427 143 T N 3.024 117.568 114.554 -0.018 0.000 2.982 143 T HA 0.576 4.928 4.350 0.003 0.000 0.321 143 T C -1.001 173.690 174.700 -0.016 0.000 1.229 143 T CA -0.592 61.493 62.100 -0.024 0.000 1.044 143 T CB 1.820 70.671 68.868 -0.030 0.000 1.184 143 T HN 0.762 nan 8.240 nan 0.000 0.477 144 T N 1.826 116.369 114.554 -0.018 0.000 3.143 144 T HA 0.506 4.858 4.350 0.003 0.000 0.312 144 T C -0.268 174.425 174.700 -0.013 0.000 0.986 144 T CA -0.566 61.531 62.100 -0.004 0.000 1.024 144 T CB 0.707 69.585 68.868 0.018 0.000 1.030 144 T HN 0.854 nan 8.240 nan 0.000 0.448 145 T N 2.859 117.403 114.554 -0.016 0.000 2.750 145 T HA 0.483 4.835 4.350 0.003 0.000 0.286 145 T C 0.344 175.038 174.700 -0.009 0.000 0.911 145 T CA -0.483 61.600 62.100 -0.027 0.000 1.130 145 T CB -0.149 68.704 68.868 -0.026 0.000 0.873 145 T HN 0.370 nan 8.240 nan 0.000 0.536 146 V N 5.346 125.249 119.914 -0.018 0.000 2.644 146 V HA 0.423 4.545 4.120 0.003 0.000 0.295 146 V C 0.665 176.734 176.094 -0.042 0.000 1.053 146 V CA -0.953 61.368 62.300 0.034 0.000 0.987 146 V CB 1.338 33.240 31.823 0.131 0.000 1.006 146 V HN 0.827 nan 8.190 nan 0.000 0.472 147 L N 3.318 124.496 121.223 -0.075 0.000 2.400 147 L HA 0.613 4.954 4.340 0.003 0.000 0.264 147 L C -0.650 175.873 176.870 -0.579 0.000 1.061 147 L CA -0.828 53.881 54.840 -0.219 0.000 0.799 147 L CB 1.635 43.596 42.059 -0.162 0.000 1.240 147 L HN 0.349 nan 8.230 nan 0.000 0.461 148 V N 1.337 120.965 119.914 -0.477 0.000 2.305 148 V HA 0.428 4.550 4.120 0.003 0.000 0.275 148 V C 0.170 176.091 176.094 -0.289 0.000 1.020 148 V CA -0.461 61.529 62.300 -0.516 0.000 0.811 148 V CB 0.816 32.560 31.823 -0.132 0.000 1.031 148 V HN 0.771 nan 8.190 nan 0.000 0.439 149 R N 2.900 123.269 120.500 -0.218 0.000 2.450 149 R HA 0.364 4.706 4.340 0.003 0.000 0.149 149 R C 1.704 178.099 176.300 0.157 0.000 1.895 149 R CA 0.163 56.310 56.100 0.080 0.000 1.488 149 R CB 0.332 30.670 30.300 0.063 0.000 1.316 149 R HN 0.584 nan 8.270 nan 0.000 0.474 150 R N 0.421 121.031 120.500 0.183 0.000 2.276 150 R HA 0.263 4.605 4.340 0.003 0.000 0.195 150 R C 0.481 176.618 176.300 -0.272 0.000 0.908 150 R CA 0.555 56.646 56.100 -0.015 0.000 1.083 150 R CB 0.011 30.311 30.300 -0.001 0.000 1.182 150 R HN 0.068 nan 8.270 nan 0.000 0.608 151 D N 0.627 120.814 120.400 -0.355 0.000 2.340 151 D HA 0.032 4.674 4.640 0.003 0.000 0.220 151 D C -0.650 175.043 176.300 -1.011 0.000 1.039 151 D CA 0.505 54.098 54.000 -0.678 0.000 0.866 151 D CB 0.183 40.661 40.800 -0.535 0.000 0.913 151 D HN 0.394 nan 8.370 nan 0.000 0.523 152 H N -0.442 118.369 119.070 -0.433 0.000 2.638 152 H HA 0.406 4.964 4.556 0.003 0.000 0.317 152 H C 0.095 175.342 175.328 -0.135 0.000 1.006 152 H CA -0.580 55.375 56.048 -0.156 0.000 1.222 152 H CB 0.498 30.275 29.762 0.026 0.000 1.419 152 H HN 0.109 nan 8.280 nan 0.000 0.489 153 H N 0.427 119.563 119.070 0.111 0.000 3.723 153 H HA 0.302 4.860 4.556 0.003 0.000 0.254 153 H C 0.827 176.176 175.328 0.034 0.000 1.097 153 H CA -0.580 55.511 56.048 0.071 0.000 1.170 153 H CB 0.176 29.963 29.762 0.042 0.000 1.378 153 H HN 0.731 nan 8.280 nan 0.000 0.834 154 G N 0.351 109.342 108.800 0.318 0.000 3.669 154 G HA2 0.439 4.401 3.960 0.003 0.000 0.230 154 G HA3 0.439 4.401 3.960 0.003 0.000 0.230 154 G C -0.159 174.775 174.900 0.057 0.000 2.671 154 G CA -0.138 44.997 45.100 0.059 0.000 0.975 154 G HN 0.661 nan 8.290 nan 0.000 0.448 155 A N 0.356 123.272 122.820 0.159 0.000 2.257 155 A HA 0.828 5.150 4.320 0.003 0.000 0.289 155 A C 0.101 177.737 177.584 0.086 0.000 1.095 155 A CA -0.637 51.458 52.037 0.096 0.000 0.836 155 A CB 0.784 19.809 19.000 0.042 0.000 1.111 155 A HN 0.264 nan 8.150 nan 0.000 0.497 156 N N 0.252 118.962 118.700 0.016 0.000 2.524 156 N HA 0.429 5.171 4.740 0.003 0.000 0.261 156 N C -1.758 173.802 175.510 0.083 0.000 0.998 156 N CA 0.121 53.221 53.050 0.083 0.000 0.915 156 N CB 0.950 39.446 38.487 0.015 0.000 1.187 156 N HN 0.504 nan 8.380 nan 0.000 0.507 157 F N 0.872 120.924 119.950 0.169 0.000 2.377 157 F HA 0.455 4.984 4.527 0.003 0.000 0.328 157 F C 1.210 177.079 175.800 0.116 0.000 1.094 157 F CA -0.253 57.840 58.000 0.155 0.000 1.093 157 F CB 1.460 40.581 39.000 0.202 0.000 1.214 157 F HN 0.310 nan 8.300 nan 0.000 0.518 158 S N 0.424 116.260 115.700 0.226 0.000 2.625 158 S HA 0.613 5.085 4.470 0.003 0.000 0.271 158 S C -1.732 172.922 174.600 0.090 0.000 1.161 158 S CA -0.996 57.285 58.200 0.133 0.000 0.820 158 S CB 1.586 64.836 63.200 0.083 0.000 1.137 158 S HN 0.841 nan 8.310 nan 0.000 0.470 159 c N 1.412 120.048 118.600 0.060 0.000 2.397 159 c HA 0.847 5.419 4.570 0.003 0.000 0.325 159 c C -0.253 173.854 174.090 0.027 0.000 1.201 159 c CA -0.217 56.134 56.329 0.038 0.000 1.377 159 c CB 0.498 43.023 42.510 0.026 0.000 2.038 159 c HN 1.066 nan 8.230 nan 0.000 0.457 160 R N 2.969 123.481 120.500 0.020 0.000 2.892 160 R HA 0.833 5.175 4.340 0.003 0.000 0.265 160 R C -0.548 175.757 176.300 0.009 0.000 1.025 160 R CA -0.123 55.986 56.100 0.016 0.000 0.982 160 R CB 2.008 32.316 30.300 0.014 0.000 1.185 160 R HN 0.811 nan 8.270 nan 0.000 0.484 161 T N -0.838 113.723 114.554 0.011 0.000 2.863 161 T HA 0.472 4.824 4.350 0.003 0.000 0.285 161 T C -0.764 173.944 174.700 0.013 0.000 1.009 161 T CA -0.892 61.211 62.100 0.005 0.000 0.989 161 T CB 1.729 70.597 68.868 -0.000 0.000 1.004 161 T HN 0.589 nan 8.240 nan 0.000 0.455 162 E N 1.576 121.780 120.200 0.007 0.000 2.279 162 E HA 0.380 4.732 4.350 0.003 0.000 0.252 162 E C -1.534 175.074 176.600 0.013 0.000 0.894 162 E CA -0.799 55.606 56.400 0.009 0.000 0.785 162 E CB 2.017 31.712 29.700 -0.008 0.000 1.237 162 E HN 0.487 nan 8.360 nan 0.000 0.418 163 L N 3.409 124.662 121.223 0.051 0.000 2.283 163 L HA 0.322 4.664 4.340 0.003 0.000 0.281 163 L C -0.788 176.119 176.870 0.062 0.000 1.033 163 L CA -0.418 54.467 54.840 0.074 0.000 0.848 163 L CB 0.706 42.858 42.059 0.154 0.000 1.226 163 L HN 0.302 nan 8.230 nan 0.000 0.429 164 D N 4.480 124.884 120.400 0.007 0.000 2.374 164 D HA 0.202 4.844 4.640 0.003 0.000 0.240 164 D C 0.441 176.723 176.300 -0.029 0.000 1.229 164 D CA 0.309 54.289 54.000 -0.033 0.000 0.895 164 D CB 0.547 41.324 40.800 -0.038 0.000 1.046 164 D HN 0.568 nan 8.370 nan 0.000 0.498 165 L N 3.451 124.644 121.223 -0.051 0.000 2.910 165 L HA 0.269 4.611 4.340 0.003 0.000 0.252 165 L C 1.986 178.804 176.870 -0.086 0.000 1.195 165 L CA -0.206 54.601 54.840 -0.055 0.000 1.003 165 L CB 0.266 42.297 42.059 -0.047 0.000 1.328 165 L HN 0.208 nan 8.230 nan 0.000 0.540 166 R N 1.163 121.603 120.500 -0.099 0.000 2.115 166 R HA -0.053 4.289 4.340 0.003 0.000 0.226 166 R C -0.583 175.680 176.300 -0.062 0.000 1.100 166 R CA 0.913 56.956 56.100 -0.095 0.000 0.980 166 R CB -1.020 29.220 30.300 -0.099 0.000 0.875 166 R HN 0.295 nan 8.270 nan 0.000 0.445 167 P HA -0.119 nan 4.420 nan 0.000 0.236 167 P C -0.318 176.963 177.300 -0.031 0.000 1.172 167 P CA 1.191 64.269 63.100 -0.036 0.000 0.759 167 P CB 0.166 31.847 31.700 -0.031 0.000 0.843 168 Q N -1.375 118.404 119.800 -0.036 0.000 2.563 168 Q HA 0.356 4.697 4.340 0.003 0.000 0.367 168 Q C 0.835 176.816 176.000 -0.031 0.000 0.845 168 Q CA -0.075 55.712 55.803 -0.027 0.000 1.077 168 Q CB 0.015 28.740 28.738 -0.022 0.000 1.409 168 Q HN 0.141 nan 8.270 nan 0.000 0.396 169 G N 0.852 109.632 108.800 -0.033 0.000 2.343 169 G HA2 -0.369 3.593 3.960 0.003 0.000 0.264 169 G HA3 -0.369 3.593 3.960 0.003 0.000 0.264 169 G C 0.430 175.306 174.900 -0.041 0.000 0.989 169 G CA 1.068 46.149 45.100 -0.031 0.000 0.627 169 G HN 0.416 nan 8.290 nan 0.000 0.549 170 L N -0.525 120.665 121.223 -0.055 0.000 2.671 170 L HA 0.489 4.831 4.340 0.003 0.000 0.188 170 L C 1.122 177.891 176.870 -0.168 0.000 1.165 170 L CA -0.443 54.360 54.840 -0.060 0.000 0.926 170 L CB -0.066 41.978 42.059 -0.025 0.000 1.664 170 L HN 0.116 nan 8.230 nan 0.000 0.512 171 E N 0.059 120.033 120.200 -0.376 0.000 2.303 171 E HA 0.367 4.719 4.350 0.003 0.000 0.254 171 E C -1.132 174.982 176.600 -0.810 0.000 0.979 171 E CA -0.932 55.130 56.400 -0.563 0.000 0.843 171 E CB 1.476 30.835 29.700 -0.568 0.000 1.245 171 E HN 0.125 nan 8.360 nan 0.000 0.413 172 L N 1.441 122.313 121.223 -0.586 0.000 2.260 172 L HA 0.293 4.635 4.340 0.003 0.000 0.289 172 L C -1.113 175.463 176.870 -0.491 0.000 1.057 172 L CA 0.080 54.673 54.840 -0.412 0.000 0.811 172 L CB -0.400 41.535 42.059 -0.206 0.000 1.184 172 L HN 0.282 nan 8.230 nan 0.000 0.429 173 F N 5.002 124.949 119.950 -0.005 0.000 2.335 173 F HA 0.359 4.887 4.527 0.002 0.000 0.365 173 F C 0.554 176.361 175.800 0.011 0.000 1.122 173 F CA -0.481 57.533 58.000 0.023 0.000 1.151 173 F CB 0.469 39.510 39.000 0.068 0.000 1.282 173 F HN 0.525 nan 8.300 nan 0.000 0.513 174 E N 1.871 122.153 120.200 0.136 0.000 2.256 174 E HA 0.562 4.914 4.350 0.003 0.000 0.267 174 E C -1.517 175.131 176.600 0.080 0.000 0.892 174 E CA -1.267 55.181 56.400 0.080 0.000 0.775 174 E CB 2.058 31.775 29.700 0.028 0.000 1.207 174 E HN 0.404 nan 8.360 nan 0.000 0.420 175 N N 0.652 119.386 118.700 0.057 0.000 2.410 175 N HA 0.208 4.950 4.740 0.003 0.000 0.287 175 N C -1.281 174.250 175.510 0.035 0.000 1.044 175 N CA -0.511 52.570 53.050 0.050 0.000 0.881 175 N CB 2.262 40.780 38.487 0.051 0.000 1.405 175 N HN 0.514 nan 8.380 nan 0.000 0.490 176 T N 0.379 114.953 114.554 0.033 0.000 2.882 176 T HA 0.533 4.885 4.350 0.003 0.000 0.287 176 T C 0.135 174.855 174.700 0.032 0.000 1.014 176 T CA -0.368 61.750 62.100 0.029 0.000 1.049 176 T CB 0.252 69.135 68.868 0.026 0.000 1.001 176 T HN 0.525 nan 8.240 nan 0.000 0.525 177 S N 2.091 117.813 115.700 0.035 0.000 2.621 177 S HA 0.763 5.235 4.470 0.003 0.000 0.302 177 S C 0.038 174.666 174.600 0.047 0.000 1.093 177 S CA -0.801 57.423 58.200 0.039 0.000 1.017 177 S CB 1.253 64.475 63.200 0.038 0.000 1.077 177 S HN 1.079 nan 8.310 nan 0.000 0.517 178 A N 3.194 126.042 122.820 0.048 0.000 2.566 178 A HA 0.411 4.733 4.320 0.003 0.000 0.245 178 A C -1.530 176.102 177.584 0.079 0.000 1.056 178 A CA -0.762 51.307 52.037 0.054 0.000 0.757 178 A CB -0.982 18.048 19.000 0.050 0.000 0.979 178 A HN 0.761 nan 8.150 nan 0.000 0.508 179 P HA -0.022 nan 4.420 nan 0.000 0.270 179 P C -0.979 176.431 177.300 0.182 0.000 1.227 179 P CA 0.285 63.456 63.100 0.117 0.000 0.788 179 P CB 0.341 32.082 31.700 0.068 0.000 0.926 180 Y N 0.752 121.105 120.300 0.087 0.000 2.478 180 Y HA 0.271 4.823 4.550 0.003 0.000 0.329 180 Y C 0.110 176.057 175.900 0.079 0.000 0.967 180 Y CA -0.678 57.468 58.100 0.077 0.000 1.255 180 Y CB 0.585 39.109 38.460 0.107 0.000 1.103 180 Y HN 0.247 nan 8.280 nan 0.000 0.497 181 Q N 5.518 125.137 119.800 -0.301 0.000 2.489 181 Q HA 0.198 4.540 4.340 0.003 0.000 0.231 181 Q C -1.055 174.566 176.000 -0.632 0.000 1.273 181 Q CA 0.043 55.634 55.803 -0.353 0.000 0.898 181 Q CB 0.068 28.651 28.738 -0.258 0.000 1.545 181 Q HN 0.595 nan 8.270 nan 0.000 0.538 182 L N 2.352 123.261 121.223 -0.524 0.000 2.292 182 L HA 0.297 4.639 4.340 0.003 0.000 0.284 182 L C -0.768 175.939 176.870 -0.273 0.000 1.065 182 L CA 0.259 54.830 54.840 -0.448 0.000 0.806 182 L CB 1.167 43.194 42.059 -0.054 0.000 1.175 182 L HN 0.477 nan 8.230 nan 0.000 0.431 183 Q N 3.407 122.998 119.800 -0.348 0.000 2.372 183 Q HA 0.749 5.091 4.340 0.003 0.000 0.273 183 Q C -0.959 175.026 176.000 -0.026 0.000 1.078 183 Q CA -0.701 54.921 55.803 -0.301 0.000 0.806 183 Q CB 2.402 30.624 28.738 -0.860 0.000 1.332 183 Q HN 0.819 nan 8.270 nan 0.000 0.435 184 T N 0.000 114.614 114.554 0.100 0.000 3.816 184 T HA 0.000 4.352 4.350 0.003 0.000 0.228 184 T CA 0.000 62.206 62.100 0.177 0.000 1.349 184 T CB 0.000 68.963 68.868 0.158 0.000 0.612 184 T HN 0.000 nan 8.240 nan 0.000 0.658