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 2j4e_1_C DATA FIRST_RESID 0 DATA SEQUENCE SMAASLVGKK IVFVTGNAKK LEEVVQILGD KFPCTLVAQK IDLPEYQGEP DATA SEQUENCE DEISIQKCQE AVRQVQGPVL VEDTCLCFNA LGGLPGPYIK WFLEKLKPEG DATA SEQUENCE LHQLLAGFED KSAYALCTFA LSTGDPSQPV RLFRGRTSGR IVAPRGCQDF DATA SEQUENCE GWDPCFQPDG YEQTYAEMPK AEKNAVSHRF RALLELQEYF GSLA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.622 174.600 0.036 0.000 1.055 0 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 0 S CB 0.000 63.204 63.200 0.006 0.000 0.593 1 M N 4.715 124.336 119.600 0.035 0.000 2.963 1 M HA -0.168 4.312 4.480 -0.000 0.000 0.198 1 M C 1.038 177.354 176.300 0.026 0.000 0.612 1 M CA 2.939 58.292 55.300 0.089 0.000 0.757 1 M CB -1.760 30.942 32.600 0.170 0.000 2.712 1 M HN 1.135 nan 8.290 nan 0.000 0.286 2 A N 0.307 123.005 122.820 -0.202 0.000 1.872 2 A HA 0.487 4.807 4.320 -0.000 0.000 0.214 2 A C 2.275 179.748 177.584 -0.185 0.000 1.187 2 A CA 2.832 54.530 52.037 -0.564 0.000 0.614 2 A CB -1.176 17.109 19.000 -1.192 0.000 0.826 2 A HN 1.336 nan 8.150 nan 0.000 0.442 3 A N -0.260 122.476 122.820 -0.140 0.000 1.933 3 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 3 A C 2.424 180.003 177.584 -0.008 0.000 1.175 3 A CA 2.153 54.153 52.037 -0.062 0.000 0.628 3 A CB -0.777 18.190 19.000 -0.055 0.000 0.814 3 A HN 0.462 nan 8.150 nan 0.000 0.444 4 S N -0.141 115.566 115.700 0.013 0.000 2.345 4 S HA -0.028 4.442 4.470 -0.000 0.000 0.220 4 S C 1.712 176.352 174.600 0.066 0.000 1.031 4 S CA 1.448 59.672 58.200 0.039 0.000 0.996 4 S CB -0.392 62.839 63.200 0.052 0.000 0.882 4 S HN 0.503 nan 8.310 nan 0.000 0.445 5 L N 1.438 122.735 121.223 0.123 0.000 2.418 5 L HA 0.198 4.537 4.340 -0.000 0.000 0.218 5 L C 0.878 177.824 176.870 0.126 0.000 1.125 5 L CA -0.142 54.798 54.840 0.165 0.000 0.835 5 L CB -0.196 42.044 42.059 0.302 0.000 0.953 5 L HN 0.145 nan 8.230 nan 0.000 0.454 6 V N 1.662 121.660 119.914 0.140 0.000 2.584 6 V HA 0.118 4.238 4.120 -0.000 0.000 0.303 6 V C 1.334 177.393 176.094 -0.058 0.000 1.035 6 V CA 1.191 63.511 62.300 0.033 0.000 1.172 6 V CB 0.262 32.105 31.823 0.034 0.000 0.896 6 V HN 0.680 nan 8.190 nan 0.000 0.486 7 G N 4.372 113.086 108.800 -0.144 0.000 2.148 7 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.254 7 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.254 7 G C 0.245 175.097 174.900 -0.080 0.000 0.981 7 G CA 0.668 45.698 45.100 -0.116 0.000 0.670 7 G HN 0.764 nan 8.290 nan 0.000 0.528 8 K N -0.384 119.972 120.400 -0.073 0.000 2.288 8 K HA 0.522 4.842 4.320 -0.000 0.000 0.234 8 K C 0.142 176.726 176.600 -0.028 0.000 1.037 8 K CA -0.909 55.359 56.287 -0.031 0.000 0.914 8 K CB 1.223 33.724 32.500 0.002 0.000 1.197 8 K HN 0.058 nan 8.250 nan 0.000 0.471 9 K N 2.578 122.978 120.400 0.000 0.000 2.273 9 K HA 0.205 4.525 4.320 -0.000 0.000 0.287 9 K C -0.835 175.788 176.600 0.037 0.000 1.089 9 K CA -0.111 56.185 56.287 0.015 0.000 0.909 9 K CB -0.037 32.475 32.500 0.020 0.000 1.123 9 K HN 0.451 nan 8.250 nan 0.000 0.473 10 I N 4.265 124.862 120.570 0.046 0.000 2.392 10 I HA 0.174 4.344 4.170 -0.000 0.000 0.295 10 I C -0.244 175.935 176.117 0.104 0.000 0.985 10 I CA -1.255 60.093 61.300 0.081 0.000 1.221 10 I CB 1.967 40.019 38.000 0.088 0.000 1.366 10 I HN 0.210 nan 8.210 nan 0.000 0.467 11 V N 6.537 126.525 119.914 0.124 0.000 2.318 11 V HA 0.150 4.270 4.120 -0.000 0.000 0.271 11 V C -0.192 176.034 176.094 0.221 0.000 1.030 11 V CA -0.473 61.909 62.300 0.138 0.000 0.844 11 V CB 0.817 32.698 31.823 0.096 0.000 1.015 11 V HN 0.411 nan 8.190 nan 0.000 0.460 12 F N 6.573 126.552 119.950 0.048 0.000 2.439 12 F HA 0.364 4.891 4.527 -0.000 0.000 0.356 12 F C 0.195 176.023 175.800 0.047 0.000 1.161 12 F CA -0.708 57.328 58.000 0.061 0.000 1.151 12 F CB 1.074 40.106 39.000 0.052 0.000 1.222 12 F HN 0.301 nan 8.300 nan 0.000 0.558 13 V N 7.505 127.430 119.914 0.018 0.000 2.368 13 V HA 0.560 4.680 4.120 -0.000 0.000 0.266 13 V C -0.420 175.481 176.094 -0.323 0.000 1.045 13 V CA 0.453 62.674 62.300 -0.132 0.000 0.899 13 V CB 0.678 32.493 31.823 -0.014 0.000 1.006 13 V HN 0.924 nan 8.190 nan 0.000 0.470 14 T N 3.669 117.962 114.554 -0.435 0.000 2.932 14 T HA 0.559 4.909 4.350 -0.000 0.000 0.318 14 T C 0.706 175.245 174.700 -0.269 0.000 1.265 14 T CA 0.164 62.007 62.100 -0.429 0.000 1.036 14 T CB 1.645 70.044 68.868 -0.781 0.000 1.209 14 T HN 0.715 nan 8.240 nan 0.000 0.484 15 G N 2.081 110.771 108.800 -0.183 0.000 2.796 15 G HA2 0.129 4.089 3.960 -0.000 0.000 0.210 15 G HA3 0.129 4.089 3.960 -0.000 0.000 0.210 15 G C 0.565 175.388 174.900 -0.128 0.000 1.146 15 G CA -0.167 44.855 45.100 -0.130 0.000 0.779 15 G HN 0.660 nan 8.290 nan 0.000 0.535 16 N N 1.289 119.905 118.700 -0.140 0.000 2.401 16 N HA 0.333 5.073 4.740 -0.000 0.000 0.255 16 N C 1.340 176.753 175.510 -0.160 0.000 1.110 16 N CA 0.279 53.253 53.050 -0.126 0.000 0.949 16 N CB 1.596 40.042 38.487 -0.067 0.000 1.110 16 N HN 0.053 nan 8.380 nan 0.000 0.490 17 A N 4.190 126.906 122.820 -0.174 0.000 1.930 17 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 17 A C 2.038 179.481 177.584 -0.236 0.000 1.175 17 A CA 1.295 53.228 52.037 -0.173 0.000 0.627 17 A CB -0.093 18.818 19.000 -0.149 0.000 0.815 17 A HN 0.598 nan 8.150 nan 0.000 0.443 18 K N 0.582 120.739 120.400 -0.405 0.000 2.217 18 K HA -0.083 4.236 4.320 -0.000 0.000 0.202 18 K C 1.916 178.156 176.600 -0.600 0.000 1.051 18 K CA 1.658 57.551 56.287 -0.657 0.000 0.952 18 K CB -0.141 31.631 32.500 -1.214 0.000 0.736 18 K HN 0.623 nan 8.250 nan 0.000 0.453 19 K N -0.296 119.888 120.400 -0.359 0.000 2.305 19 K HA -0.045 4.275 4.320 -0.000 0.000 0.199 19 K C 1.786 178.444 176.600 0.096 0.000 1.047 19 K CA 0.769 57.070 56.287 0.023 0.000 0.976 19 K CB -0.112 32.514 32.500 0.210 0.000 0.765 19 K HN 0.063 nan 8.250 nan 0.000 0.474 20 L N 2.013 123.260 121.223 0.040 0.000 2.156 20 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 20 L C 1.896 178.801 176.870 0.059 0.000 1.095 20 L CA 1.604 56.521 54.840 0.128 0.000 0.770 20 L CB -0.246 41.832 42.059 0.032 0.000 0.914 20 L HN 0.238 nan 8.230 nan 0.000 0.439 21 E N -0.341 119.843 120.200 -0.027 0.000 2.038 21 E HA -0.250 4.100 4.350 -0.000 0.000 0.195 21 E C 2.017 178.607 176.600 -0.017 0.000 1.000 21 E CA 1.735 58.111 56.400 -0.040 0.000 0.803 21 E CB -0.130 29.517 29.700 -0.088 0.000 0.750 21 E HN 0.615 nan 8.360 nan 0.000 0.448 22 E N 0.301 120.498 120.200 -0.005 0.000 2.110 22 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 22 E C 2.264 178.872 176.600 0.013 0.000 0.988 22 E CA 0.931 57.338 56.400 0.012 0.000 0.804 22 E CB 0.050 29.777 29.700 0.044 0.000 0.745 22 E HN 0.091 nan 8.360 nan 0.000 0.458 23 V N 1.021 120.961 119.914 0.043 0.000 2.295 23 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 23 V C 2.390 178.429 176.094 -0.091 0.000 1.049 23 V CA 1.348 63.634 62.300 -0.024 0.000 1.024 23 V CB -0.397 31.430 31.823 0.008 0.000 0.648 23 V HN 0.117 nan 8.190 nan 0.000 0.447 24 V N 0.992 120.882 119.914 -0.040 0.000 2.343 24 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 24 V C 2.553 178.616 176.094 -0.052 0.000 1.051 24 V CA 2.396 64.665 62.300 -0.051 0.000 1.036 24 V CB -0.752 31.061 31.823 -0.016 0.000 0.654 24 V HN 0.821 nan 8.190 nan 0.000 0.451 25 Q N -0.633 119.146 119.800 -0.035 0.000 2.389 25 Q HA -0.053 4.287 4.340 -0.000 0.000 0.204 25 Q C 2.176 178.164 176.000 -0.020 0.000 0.944 25 Q CA 1.077 56.864 55.803 -0.027 0.000 0.908 25 Q CB -0.113 28.611 28.738 -0.024 0.000 1.002 25 Q HN 0.570 nan 8.270 nan 0.000 0.493 26 I N 0.756 121.311 120.570 -0.024 0.000 2.400 26 I HA -0.098 4.072 4.170 -0.000 0.000 0.248 26 I C 1.888 177.984 176.117 -0.035 0.000 1.109 26 I CA 0.643 61.949 61.300 0.009 0.000 1.425 26 I CB -0.173 37.853 38.000 0.043 0.000 1.094 26 I HN 0.287 nan 8.210 nan 0.000 0.425 27 L N 1.456 122.605 121.223 -0.123 0.000 2.027 27 L HA 0.006 4.346 4.340 -0.000 0.000 0.206 27 L C 1.542 178.369 176.870 -0.071 0.000 1.074 27 L CA 1.193 55.926 54.840 -0.178 0.000 0.745 27 L CB -1.053 40.796 42.059 -0.350 0.000 0.898 27 L HN 0.490 nan 8.230 nan 0.000 0.433 28 G N 0.363 109.132 108.800 -0.051 0.000 2.314 28 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.292 28 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.292 28 G C 0.289 175.188 174.900 -0.000 0.000 1.059 28 G CA 0.359 45.448 45.100 -0.017 0.000 0.982 28 G HN 0.536 nan 8.290 nan 0.000 0.505 29 D N -1.573 118.830 120.400 0.006 0.000 3.028 29 D HA -0.209 4.431 4.640 -0.000 0.000 0.211 29 D C 1.594 177.911 176.300 0.028 0.000 1.136 29 D CA 1.934 55.946 54.000 0.019 0.000 0.987 29 D CB -0.572 40.231 40.800 0.005 0.000 1.128 29 D HN 0.991 nan 8.370 nan 0.000 0.406 30 K N -0.019 120.405 120.400 0.040 0.000 2.684 30 K HA 0.213 4.533 4.320 -0.000 0.000 0.215 30 K C 0.039 176.691 176.600 0.088 0.000 1.073 30 K CA -0.438 55.873 56.287 0.040 0.000 1.197 30 K CB 0.098 32.617 32.500 0.032 0.000 0.955 30 K HN 0.020 nan 8.250 nan 0.000 0.473 31 F N 2.863 122.747 119.950 -0.111 0.000 2.458 31 F HA 0.339 4.866 4.527 -0.000 0.000 0.336 31 F C -1.753 173.944 175.800 -0.171 0.000 1.114 31 F CA -2.912 54.989 58.000 -0.165 0.000 0.987 31 F CB 1.683 40.555 39.000 -0.212 0.000 1.130 31 F HN -0.057 nan 8.300 nan 0.000 0.458 32 P HA 0.021 nan 4.420 nan 0.000 0.234 32 P C -0.098 176.881 177.300 -0.534 0.000 1.167 32 P CA 0.643 63.451 63.100 -0.486 0.000 0.763 32 P CB -0.090 31.355 31.700 -0.424 0.000 0.835 33 C N -1.208 117.608 119.300 -0.807 0.000 2.531 33 C HA 0.572 5.032 4.460 -0.000 0.000 0.369 33 C C 0.361 175.275 174.990 -0.126 0.000 1.258 33 C CA -0.264 58.476 59.018 -0.465 0.000 1.876 33 C CB 1.483 28.851 27.740 -0.620 0.000 2.256 33 C HN 0.053 nan 8.230 nan 0.000 0.510 34 T N 2.220 116.742 114.554 -0.054 0.000 2.788 34 T HA 0.428 4.778 4.350 -0.000 0.000 0.296 34 T C -0.500 174.224 174.700 0.040 0.000 1.009 34 T CA -0.077 62.029 62.100 0.010 0.000 0.949 34 T CB 0.278 69.142 68.868 -0.006 0.000 0.946 34 T HN 0.350 nan 8.240 nan 0.000 0.453 35 L N 3.919 125.175 121.223 0.055 0.000 2.281 35 L HA 0.519 4.859 4.340 -0.000 0.000 0.285 35 L C -0.407 176.503 176.870 0.067 0.000 1.074 35 L CA -0.620 54.251 54.840 0.053 0.000 0.817 35 L CB 0.987 43.042 42.059 -0.008 0.000 1.168 35 L HN 0.341 nan 8.230 nan 0.000 0.434 36 V N 3.522 123.489 119.914 0.089 0.000 2.487 36 V HA 0.543 4.663 4.120 -0.000 0.000 0.298 36 V C 0.201 176.357 176.094 0.103 0.000 1.028 36 V CA -0.638 61.707 62.300 0.076 0.000 0.860 36 V CB 1.830 33.684 31.823 0.052 0.000 0.991 36 V HN 0.841 nan 8.190 nan 0.000 0.427 37 A N 4.605 127.472 122.820 0.078 0.000 2.331 37 A HA 0.699 5.019 4.320 -0.000 0.000 0.283 37 A C -0.325 177.258 177.584 -0.001 0.000 1.142 37 A CA -0.332 51.731 52.037 0.043 0.000 0.812 37 A CB 0.825 19.832 19.000 0.011 0.000 1.074 37 A HN 0.775 nan 8.150 nan 0.000 0.497 38 Q N 1.141 120.923 119.800 -0.030 0.000 2.321 38 Q HA 0.315 4.654 4.340 -0.000 0.000 0.270 38 Q C -0.941 175.016 176.000 -0.072 0.000 1.032 38 Q CA -0.512 55.270 55.803 -0.034 0.000 0.784 38 Q CB 1.508 30.241 28.738 -0.009 0.000 1.264 38 Q HN 0.703 nan 8.270 nan 0.000 0.448 39 K N 5.470 125.832 120.400 -0.064 0.000 2.180 39 K HA 0.320 4.640 4.320 -0.000 0.000 0.250 39 K C -0.821 175.742 176.600 -0.061 0.000 1.135 39 K CA -0.019 56.221 56.287 -0.080 0.000 1.037 39 K CB -0.099 32.360 32.500 -0.069 0.000 1.624 39 K HN 0.497 nan 8.250 nan 0.000 0.382 40 I N 1.441 121.973 120.570 -0.065 0.000 2.460 40 I HA 0.146 4.316 4.170 -0.000 0.000 0.298 40 I C -0.135 175.951 176.117 -0.052 0.000 0.989 40 I CA -0.976 60.298 61.300 -0.044 0.000 1.173 40 I CB 1.569 39.552 38.000 -0.029 0.000 1.338 40 I HN 0.376 nan 8.210 nan 0.000 0.456 41 D N 6.740 127.120 120.400 -0.033 0.000 2.479 41 D HA 0.327 4.967 4.640 -0.000 0.000 0.218 41 D C -0.510 175.784 176.300 -0.009 0.000 1.131 41 D CA -0.205 53.779 54.000 -0.026 0.000 0.916 41 D CB 0.367 41.158 40.800 -0.014 0.000 1.022 41 D HN 0.301 nan 8.370 nan 0.000 0.515 42 L N 4.621 125.837 121.223 -0.012 0.000 2.397 42 L HA 0.360 4.700 4.340 -0.000 0.000 0.271 42 L C -1.474 175.405 176.870 0.016 0.000 1.148 42 L CA -1.541 53.300 54.840 0.001 0.000 0.825 42 L CB 0.692 42.754 42.059 0.005 0.000 1.117 42 L HN 0.330 nan 8.230 nan 0.000 0.456 43 P HA 0.245 nan 4.420 nan 0.000 0.277 43 P C -1.210 176.078 177.300 -0.020 0.000 1.240 43 P CA -0.429 62.667 63.100 -0.007 0.000 0.798 43 P CB 1.128 32.789 31.700 -0.065 0.000 0.979 44 E N 0.350 120.552 120.200 0.003 0.000 2.292 44 E HA 0.311 4.661 4.350 -0.000 0.000 0.272 44 E C -0.867 175.755 176.600 0.036 0.000 0.881 44 E CA -0.598 55.830 56.400 0.048 0.000 0.754 44 E CB 1.221 31.005 29.700 0.140 0.000 1.201 44 E HN 0.334 nan 8.360 nan 0.000 0.425 45 Y N 1.194 121.562 120.300 0.113 0.000 2.281 45 Y HA 0.069 4.619 4.550 -0.000 0.000 0.337 45 Y C 0.804 176.804 175.900 0.167 0.000 1.304 45 Y CA 0.167 58.332 58.100 0.109 0.000 1.465 45 Y CB 0.663 39.171 38.460 0.079 0.000 1.350 45 Y HN 0.372 nan 8.280 nan 0.000 0.575 46 Q N 0.189 120.222 119.800 0.389 0.000 2.230 46 Q HA 0.551 4.891 4.340 -0.000 0.000 0.248 46 Q C 0.252 176.419 176.000 0.278 0.000 0.915 46 Q CA 0.177 56.209 55.803 0.381 0.000 0.900 46 Q CB 1.632 30.511 28.738 0.235 0.000 1.229 46 Q HN 0.914 nan 8.270 nan 0.000 0.439 47 G N 0.984 109.941 108.800 0.262 0.000 2.286 47 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.118 47 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.118 47 G C -1.350 173.580 174.900 0.050 0.000 1.267 47 G CA -0.824 44.353 45.100 0.129 0.000 1.171 47 G HN 0.471 nan 8.290 nan 0.000 0.465 48 E N 1.434 121.647 120.200 0.022 0.000 2.283 48 E HA 0.386 4.736 4.350 -0.000 0.000 0.271 48 E C -1.735 174.858 176.600 -0.012 0.000 1.031 48 E CA -1.511 54.884 56.400 -0.009 0.000 0.868 48 E CB 1.845 31.542 29.700 -0.004 0.000 1.094 48 E HN 0.052 nan 8.360 nan 0.000 0.401 49 P HA -0.193 nan 4.420 nan 0.000 0.216 49 P C 0.663 177.967 177.300 0.007 0.000 1.157 49 P CA 1.347 64.435 63.100 -0.021 0.000 0.880 49 P CB 0.325 32.015 31.700 -0.016 0.000 0.791 50 D N -0.772 119.631 120.400 0.005 0.000 2.078 50 D HA -0.162 4.478 4.640 -0.000 0.000 0.193 50 D C 1.978 178.288 176.300 0.017 0.000 0.990 50 D CA 1.080 55.084 54.000 0.007 0.000 0.827 50 D CB -0.766 40.030 40.800 -0.006 0.000 0.975 50 D HN 0.113 nan 8.370 nan 0.000 0.451 51 E N 0.279 120.487 120.200 0.014 0.000 2.160 51 E HA -0.117 4.233 4.350 -0.000 0.000 0.195 51 E C 2.394 179.029 176.600 0.059 0.000 0.991 51 E CA 0.250 56.662 56.400 0.019 0.000 0.810 51 E CB -0.182 29.515 29.700 -0.005 0.000 0.742 51 E HN 0.403 nan 8.360 nan 0.000 0.466 52 I N 0.372 120.985 120.570 0.073 0.000 2.202 52 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 52 I C 2.292 178.474 176.117 0.109 0.000 1.091 52 I CA 0.863 62.235 61.300 0.121 0.000 1.368 52 I CB -0.111 37.949 38.000 0.100 0.000 1.058 52 I HN -0.054 nan 8.210 nan 0.000 0.410 53 S N 0.600 116.345 115.700 0.075 0.000 2.402 53 S HA -0.038 4.432 4.470 -0.000 0.000 0.229 53 S C 1.988 176.640 174.600 0.086 0.000 1.021 53 S CA 0.982 59.228 58.200 0.076 0.000 0.974 53 S CB -0.222 63.016 63.200 0.063 0.000 0.800 53 S HN 0.307 nan 8.310 nan 0.000 0.484 54 I N 1.663 122.276 120.570 0.073 0.000 2.142 54 I HA -0.205 3.965 4.170 -0.000 0.000 0.240 54 I C 2.654 178.827 176.117 0.092 0.000 1.078 54 I CA 1.127 62.468 61.300 0.068 0.000 1.343 54 I CB -0.325 37.699 38.000 0.041 0.000 1.046 54 I HN 0.263 nan 8.210 nan 0.000 0.405 55 Q N 0.523 120.394 119.800 0.119 0.000 2.224 55 Q HA -0.236 4.103 4.340 -0.000 0.000 0.203 55 Q C 2.122 178.218 176.000 0.160 0.000 0.970 55 Q CA 1.234 57.142 55.803 0.174 0.000 0.865 55 Q CB -0.263 28.663 28.738 0.313 0.000 0.922 55 Q HN 0.499 nan 8.270 nan 0.000 0.445 56 K N 0.143 120.624 120.400 0.135 0.000 2.103 56 K HA -0.091 4.228 4.320 -0.000 0.000 0.204 56 K C 2.200 178.859 176.600 0.098 0.000 1.052 56 K CA 0.892 57.241 56.287 0.103 0.000 0.945 56 K CB -0.136 32.420 32.500 0.092 0.000 0.722 56 K HN 0.157 nan 8.250 nan 0.000 0.443 57 C N 1.319 120.684 119.300 0.108 0.000 2.446 57 C HA -0.044 4.416 4.460 -0.000 0.000 0.277 57 C C 2.560 177.609 174.990 0.099 0.000 1.275 57 C CA 0.993 60.079 59.018 0.114 0.000 1.727 57 C CB -0.607 27.207 27.740 0.122 0.000 2.010 57 C HN 0.544 nan 8.230 nan 0.000 0.486 58 Q N -0.071 119.786 119.800 0.094 0.000 2.170 58 Q HA -0.211 4.129 4.340 -0.000 0.000 0.203 58 Q C 2.077 178.124 176.000 0.079 0.000 0.976 58 Q CA 1.922 57.776 55.803 0.085 0.000 0.858 58 Q CB -0.152 28.637 28.738 0.086 0.000 0.907 58 Q HN 0.689 nan 8.270 nan 0.000 0.433 59 E N 0.474 120.722 120.200 0.080 0.000 2.106 59 E HA -0.124 4.225 4.350 -0.000 0.000 0.192 59 E C 1.690 178.321 176.600 0.053 0.000 0.984 59 E CA 1.266 57.702 56.400 0.060 0.000 0.806 59 E CB -0.160 29.568 29.700 0.046 0.000 0.750 59 E HN 0.336 nan 8.360 nan 0.000 0.458 60 A N -0.042 122.815 122.820 0.063 0.000 1.969 60 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 60 A C 2.402 180.025 177.584 0.064 0.000 1.169 60 A CA 1.410 53.484 52.037 0.062 0.000 0.635 60 A CB -0.539 18.509 19.000 0.080 0.000 0.810 60 A HN 0.203 nan 8.150 nan 0.000 0.445 61 V N -0.095 119.861 119.914 0.070 0.000 2.515 61 V HA -0.226 3.894 4.120 -0.000 0.000 0.250 61 V C 2.588 178.714 176.094 0.053 0.000 1.058 61 V CA 2.044 64.383 62.300 0.066 0.000 1.064 61 V CB -0.764 31.100 31.823 0.069 0.000 0.675 61 V HN 0.524 nan 8.190 nan 0.000 0.461 62 R N -0.342 120.187 120.500 0.049 0.000 2.092 62 R HA -0.123 4.216 4.340 -0.000 0.000 0.231 62 R C 2.227 178.547 176.300 0.034 0.000 1.119 62 R CA 1.362 57.486 56.100 0.040 0.000 0.970 62 R CB -0.171 30.153 30.300 0.039 0.000 0.864 62 R HN 0.581 nan 8.270 nan 0.000 0.440 63 Q N -0.616 119.204 119.800 0.033 0.000 2.408 63 Q HA 0.053 4.392 4.340 -0.000 0.000 0.205 63 Q C 1.455 177.471 176.000 0.027 0.000 0.919 63 Q CA 0.449 56.268 55.803 0.026 0.000 0.932 63 Q CB 1.012 29.763 28.738 0.020 0.000 1.058 63 Q HN 0.139 nan 8.270 nan 0.000 0.517 64 V N -1.177 118.758 119.914 0.035 0.000 3.090 64 V HA -0.002 4.118 4.120 -0.000 0.000 0.237 64 V C 1.167 177.284 176.094 0.039 0.000 1.209 64 V CA 0.768 63.090 62.300 0.036 0.000 1.209 64 V CB 0.609 32.459 31.823 0.044 0.000 0.971 64 V HN 0.312 nan 8.190 nan 0.000 0.477 65 Q N -0.986 118.841 119.800 0.045 0.000 3.367 65 Q HA -0.190 4.150 4.340 -0.000 0.000 0.180 65 Q C 1.024 177.053 176.000 0.048 0.000 1.072 65 Q CA 0.896 56.724 55.803 0.043 0.000 1.061 65 Q CB -1.624 27.135 28.738 0.034 0.000 0.903 65 Q HN 0.683 nan 8.270 nan 0.000 1.058 66 G N 0.581 109.411 108.800 0.050 0.000 2.504 66 G HA2 0.497 4.457 3.960 -0.000 0.000 0.257 66 G HA3 0.497 4.457 3.960 -0.000 0.000 0.257 66 G C -2.580 172.363 174.900 0.070 0.000 1.451 66 G CA -0.326 44.807 45.100 0.055 0.000 1.059 66 G HN 0.168 nan 8.290 nan 0.000 0.550 67 P HA 0.394 nan 4.420 nan 0.000 0.275 67 P C -0.726 176.641 177.300 0.113 0.000 1.227 67 P CA -0.170 62.990 63.100 0.100 0.000 0.781 67 P CB 1.595 33.353 31.700 0.097 0.000 0.906 68 V N 4.137 124.135 119.914 0.139 0.000 3.077 68 V HA 0.626 4.746 4.120 -0.000 0.000 0.299 68 V C -1.866 174.350 176.094 0.203 0.000 1.276 68 V CA -0.774 61.621 62.300 0.158 0.000 0.993 68 V CB 2.262 34.164 31.823 0.132 0.000 1.076 68 V HN 0.350 nan 8.190 nan 0.000 0.434 69 L N 6.323 127.702 121.223 0.260 0.000 2.388 69 L HA 0.977 5.317 4.340 -0.000 0.000 0.264 69 L C -0.667 176.485 176.870 0.470 0.000 0.998 69 L CA -0.076 54.962 54.840 0.330 0.000 0.817 69 L CB 2.159 44.371 42.059 0.254 0.000 1.338 69 L HN 0.854 nan 8.230 nan 0.000 0.414 70 V N 0.728 120.903 119.914 0.435 0.000 3.105 70 V HA 0.986 5.106 4.120 -0.000 0.000 0.311 70 V C -1.304 174.999 176.094 0.347 0.000 1.287 70 V CA -0.505 62.037 62.300 0.404 0.000 1.066 70 V CB 1.846 33.788 31.823 0.198 0.000 1.105 70 V HN 1.000 nan 8.190 nan 0.000 0.462 71 E N -0.727 119.565 120.200 0.154 0.000 2.375 71 E HA 0.563 4.913 4.350 -0.000 0.000 0.280 71 E C -2.119 174.434 176.600 -0.078 0.000 0.972 71 E CA -0.693 55.615 56.400 -0.152 0.000 0.782 71 E CB 2.359 31.642 29.700 -0.694 0.000 1.229 71 E HN 0.688 nan 8.360 nan 0.000 0.439 72 D N 1.517 121.867 120.400 -0.083 0.000 2.498 72 D HA 0.418 5.058 4.640 -0.000 0.000 0.247 72 D C -1.091 175.189 176.300 -0.033 0.000 1.070 72 D CA -0.477 53.502 54.000 -0.036 0.000 0.842 72 D CB 2.408 43.205 40.800 -0.005 0.000 1.361 72 D HN 0.426 nan 8.370 nan 0.000 0.484 73 T N 1.690 116.243 114.554 -0.001 0.000 2.792 73 T HA 0.346 4.696 4.350 -0.000 0.000 0.280 73 T C -0.278 174.405 174.700 -0.030 0.000 0.990 73 T CA -0.292 61.832 62.100 0.040 0.000 0.960 73 T CB 0.690 69.648 68.868 0.151 0.000 0.939 73 T HN 0.348 nan 8.240 nan 0.000 0.439 74 C N 3.701 122.937 119.300 -0.107 0.000 2.358 74 C HA 0.745 5.205 4.460 -0.000 0.000 0.342 74 C C -0.166 174.551 174.990 -0.454 0.000 1.234 74 C CA -0.879 57.983 59.018 -0.259 0.000 1.969 74 C CB 0.396 27.985 27.740 -0.251 0.000 2.346 74 C HN 0.759 nan 8.230 nan 0.000 0.525 75 L N 3.221 124.047 121.223 -0.661 0.000 2.349 75 L HA 0.617 4.957 4.340 -0.000 0.000 0.278 75 L C -0.937 175.407 176.870 -0.876 0.000 0.996 75 L CA 0.148 54.416 54.840 -0.955 0.000 0.825 75 L CB 0.720 41.944 42.059 -1.391 0.000 1.243 75 L HN 0.845 nan 8.230 nan 0.000 0.412 76 C N 5.297 124.080 119.300 -0.862 0.000 2.322 76 C HA 0.569 5.029 4.460 -0.000 0.000 0.324 76 C C -0.637 174.109 174.990 -0.407 0.000 1.249 76 C CA -0.957 57.543 59.018 -0.864 0.000 1.453 76 C CB 0.226 27.093 27.740 -1.455 0.000 2.145 76 C HN 0.512 nan 8.230 nan 0.000 0.466 77 F N 2.753 122.454 119.950 -0.414 0.000 2.390 77 F HA 0.265 4.793 4.527 0.001 0.000 0.361 77 F C 1.247 176.924 175.800 -0.205 0.000 1.124 77 F CA -1.088 56.746 58.000 -0.277 0.000 1.149 77 F CB -0.151 38.681 39.000 -0.281 0.000 1.160 77 F HN 0.619 nan 8.300 nan 0.000 0.501 78 N N 1.923 120.669 118.700 0.077 0.000 2.272 78 N HA -0.173 4.566 4.740 -0.000 0.000 0.185 78 N C 1.899 177.411 175.510 0.004 0.000 1.014 78 N CA 1.211 54.301 53.050 0.066 0.000 0.870 78 N CB 0.084 38.630 38.487 0.098 0.000 0.975 78 N HN 0.671 nan 8.380 nan 0.000 0.433 79 A N 0.348 123.138 122.820 -0.049 0.000 2.067 79 A HA 0.022 4.342 4.320 -0.000 0.000 0.219 79 A C 1.467 178.873 177.584 -0.296 0.000 1.158 79 A CA 0.822 52.774 52.037 -0.142 0.000 0.661 79 A CB -0.179 18.687 19.000 -0.224 0.000 0.801 79 A HN 0.231 nan 8.150 nan 0.000 0.452 80 L N -1.074 120.006 121.223 -0.237 0.000 2.872 80 L HA 0.319 4.659 4.340 -0.000 0.000 0.245 80 L C 1.309 178.103 176.870 -0.127 0.000 1.211 80 L CA 0.258 54.957 54.840 -0.234 0.000 1.013 80 L CB -0.180 41.729 42.059 -0.250 0.000 1.326 80 L HN 0.458 nan 8.230 nan 0.000 0.525 81 G N 0.388 109.146 108.800 -0.069 0.000 2.198 81 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.260 81 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.260 81 G C 0.933 175.805 174.900 -0.046 0.000 1.025 81 G CA 0.374 45.456 45.100 -0.031 0.000 0.769 81 G HN 0.754 nan 8.290 nan 0.000 0.507 82 G N -2.100 106.650 108.800 -0.084 0.000 2.176 82 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.232 82 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.232 82 G C 0.398 175.106 174.900 -0.321 0.000 0.986 82 G CA 0.390 45.397 45.100 -0.155 0.000 0.643 82 G HN 1.261 nan 8.290 nan 0.000 0.522 83 L N 0.916 121.948 121.223 -0.319 0.000 2.421 83 L HA 0.406 4.746 4.340 -0.000 0.000 0.263 83 L C -0.406 176.004 176.870 -0.766 0.000 1.122 83 L CA -1.952 52.623 54.840 -0.443 0.000 0.804 83 L CB 1.095 42.975 42.059 -0.299 0.000 1.150 83 L HN -0.107 nan 8.230 nan 0.000 0.457 84 P HA -0.058 nan 4.420 nan 0.000 0.225 84 P C 0.998 177.952 177.300 -0.577 0.000 1.156 84 P CA 1.233 63.853 63.100 -0.800 0.000 0.787 84 P CB 0.352 31.374 31.700 -1.130 0.000 0.802 85 G N 1.722 110.132 108.800 -0.650 0.000 2.665 85 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.326 85 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.326 85 G C -1.369 173.243 174.900 -0.480 0.000 1.231 85 G CA 1.088 45.855 45.100 -0.554 0.000 0.992 85 G HN 0.226 nan 8.290 nan 0.000 0.549 86 P HA 0.085 nan 4.420 nan 0.000 0.242 86 P C 0.352 177.483 177.300 -0.282 0.000 1.197 86 P CA 1.357 64.188 63.100 -0.448 0.000 0.765 86 P CB -0.150 31.242 31.700 -0.513 0.000 0.936 87 Y N -1.895 118.423 120.300 0.031 0.000 2.584 87 Y HA 0.216 4.766 4.550 -0.000 0.000 0.254 87 Y C 1.955 177.975 175.900 0.200 0.000 1.177 87 Y CA -1.319 56.935 58.100 0.257 0.000 1.216 87 Y CB -1.001 37.660 38.460 0.335 0.000 1.172 87 Y HN -0.184 nan 8.280 nan 0.000 0.529 88 I N 1.372 121.948 120.570 0.009 0.000 2.248 88 I HA -0.315 3.855 4.170 -0.000 0.000 0.248 88 I C 2.400 178.557 176.117 0.067 0.000 1.107 88 I CA 1.657 62.922 61.300 -0.058 0.000 1.373 88 I CB -0.274 37.587 38.000 -0.232 0.000 1.055 88 I HN 0.211 nan 8.210 nan 0.000 0.418 89 K N -0.302 120.047 120.400 -0.085 0.000 2.044 89 K HA -0.253 4.067 4.320 -0.000 0.000 0.210 89 K C 2.109 178.574 176.600 -0.224 0.000 1.049 89 K CA 2.555 58.675 56.287 -0.279 0.000 0.927 89 K CB -0.549 31.542 32.500 -0.682 0.000 0.713 89 K HN 0.512 nan 8.250 nan 0.000 0.443 90 W N -0.402 121.009 121.300 0.185 0.000 2.418 90 W HA 0.029 4.689 4.660 -0.000 0.000 0.292 90 W C 1.917 178.469 176.519 0.054 0.000 1.213 90 W CA 0.015 57.418 57.345 0.098 0.000 1.283 90 W CB -0.525 28.970 29.460 0.059 0.000 1.119 90 W HN -0.015 nan 8.180 nan 0.000 0.542 91 F N 0.078 120.162 119.950 0.222 0.000 2.102 91 F HA -0.207 4.319 4.527 -0.000 0.000 0.298 91 F C 2.384 178.252 175.800 0.113 0.000 1.105 91 F CA 1.119 59.200 58.000 0.135 0.000 1.239 91 F CB -1.092 37.950 39.000 0.069 0.000 0.991 91 F HN -0.195 nan 8.300 nan 0.000 0.474 92 L N 0.509 121.897 121.223 0.276 0.000 2.127 92 L HA -0.199 4.141 4.340 -0.000 0.000 0.211 92 L C 2.093 179.050 176.870 0.145 0.000 1.089 92 L CA 1.804 56.768 54.840 0.207 0.000 0.757 92 L CB -0.874 41.309 42.059 0.206 0.000 0.899 92 L HN 0.194 nan 8.230 nan 0.000 0.434 93 E N -0.878 119.393 120.200 0.118 0.000 2.031 93 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 93 E C 1.913 178.566 176.600 0.087 0.000 0.994 93 E CA 1.163 57.619 56.400 0.093 0.000 0.800 93 E CB 0.111 29.879 29.700 0.113 0.000 0.752 93 E HN 0.354 nan 8.360 nan 0.000 0.447 94 K N -0.031 120.416 120.400 0.078 0.000 2.116 94 K HA -0.014 4.306 4.320 -0.000 0.000 0.203 94 K C 2.120 178.754 176.600 0.056 0.000 1.052 94 K CA 0.724 57.035 56.287 0.040 0.000 0.952 94 K CB 0.030 32.514 32.500 -0.027 0.000 0.729 94 K HN 0.252 nan 8.250 nan 0.000 0.446 95 L N 0.456 121.734 121.223 0.092 0.000 2.463 95 L HA 0.063 4.403 4.340 -0.000 0.000 0.219 95 L C 0.059 177.004 176.870 0.125 0.000 1.088 95 L CA -0.021 54.889 54.840 0.116 0.000 0.849 95 L CB -0.013 42.147 42.059 0.169 0.000 1.012 95 L HN 0.096 nan 8.230 nan 0.000 0.468 96 K N -1.596 118.882 120.400 0.129 0.000 0.841 96 K HA -0.206 4.114 4.320 -0.000 0.000 0.809 96 K C -2.165 174.531 176.600 0.160 0.000 2.059 96 K CA 0.282 56.645 56.287 0.128 0.000 1.442 96 K CB -1.759 30.800 32.500 0.099 0.000 2.678 96 K HN -0.170 nan 8.250 nan 0.000 0.259 97 P HA -0.149 nan 4.420 nan 0.000 0.215 97 P C 1.301 178.703 177.300 0.170 0.000 1.157 97 P CA 1.316 64.521 63.100 0.176 0.000 0.868 97 P CB 0.053 31.840 31.700 0.146 0.000 0.788 98 E N -0.522 119.760 120.200 0.137 0.000 2.086 98 E HA -0.193 4.157 4.350 -0.000 0.000 0.205 98 E C 2.182 178.883 176.600 0.170 0.000 1.027 98 E CA 2.012 58.497 56.400 0.142 0.000 0.830 98 E CB -1.015 28.749 29.700 0.106 0.000 0.751 98 E HN 0.251 nan 8.360 nan 0.000 0.456 99 G N 0.565 109.457 108.800 0.153 0.000 2.421 99 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.217 99 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.217 99 G C 1.718 176.733 174.900 0.190 0.000 1.143 99 G CA 0.194 45.385 45.100 0.151 0.000 0.784 99 G HN 0.138 nan 8.290 nan 0.000 0.541 100 L N -0.338 121.023 121.223 0.231 0.000 2.046 100 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 100 L C 2.634 179.636 176.870 0.221 0.000 1.077 100 L CA 1.570 56.586 54.840 0.293 0.000 0.747 100 L CB -0.368 41.893 42.059 0.335 0.000 0.896 100 L HN 0.342 nan 8.230 nan 0.000 0.432 101 H N -0.260 118.855 119.070 0.074 0.000 2.357 101 H HA -0.152 4.404 4.556 -0.000 0.000 0.301 101 H C 2.278 177.618 175.328 0.020 0.000 1.082 101 H CA 1.616 57.660 56.048 -0.008 0.000 1.342 101 H CB 0.103 29.865 29.762 -0.001 0.000 1.389 101 H HN 0.258 nan 8.280 nan 0.000 0.511 102 Q N -0.540 119.249 119.800 -0.017 0.000 2.226 102 Q HA -0.110 4.230 4.340 -0.000 0.000 0.204 102 Q C 2.050 178.044 176.000 -0.009 0.000 0.975 102 Q CA 0.995 56.769 55.803 -0.049 0.000 0.866 102 Q CB -0.058 28.710 28.738 0.051 0.000 0.915 102 Q HN 0.380 nan 8.270 nan 0.000 0.440 103 L N 0.106 121.365 121.223 0.060 0.000 2.265 103 L HA -0.127 4.213 4.340 -0.000 0.000 0.215 103 L C 1.477 178.408 176.870 0.102 0.000 1.117 103 L CA 1.509 56.424 54.840 0.126 0.000 0.782 103 L CB 0.037 42.228 42.059 0.219 0.000 0.914 103 L HN 0.195 nan 8.230 nan 0.000 0.441 104 L N -1.517 119.698 121.223 -0.012 0.000 2.628 104 L HA 0.194 4.534 4.340 -0.000 0.000 0.229 104 L C 2.279 179.175 176.870 0.044 0.000 1.137 104 L CA 0.364 55.205 54.840 0.001 0.000 0.909 104 L CB -0.483 41.461 42.059 -0.191 0.000 1.137 104 L HN 0.213 nan 8.230 nan 0.000 0.470 105 A N 0.770 123.574 122.820 -0.027 0.000 1.927 105 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 105 A C 2.142 179.732 177.584 0.010 0.000 1.185 105 A CA 2.076 54.084 52.037 -0.048 0.000 0.639 105 A CB -0.884 18.094 19.000 -0.038 0.000 0.820 105 A HN 0.444 nan 8.150 nan 0.000 0.451 106 G N -2.547 106.288 108.800 0.057 0.000 3.088 106 G HA2 0.384 4.344 3.960 -0.000 0.000 0.212 106 G HA3 0.384 4.344 3.960 -0.000 0.000 0.212 106 G C 0.060 174.793 174.900 -0.279 0.000 1.173 106 G CA -0.282 44.757 45.100 -0.103 0.000 0.779 106 G HN 0.291 nan 8.290 nan 0.000 0.540 107 F N -1.041 118.886 119.950 -0.039 0.000 2.492 107 F HA 0.405 4.932 4.527 -0.000 0.000 0.327 107 F C 1.237 177.013 175.800 -0.039 0.000 1.079 107 F CA -0.939 57.043 58.000 -0.031 0.000 0.967 107 F CB 2.288 41.272 39.000 -0.027 0.000 1.169 107 F HN 0.018 nan 8.300 nan 0.000 0.472 108 E N 0.248 120.528 120.200 0.134 0.000 2.170 108 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 108 E C -0.091 176.548 176.600 0.065 0.000 0.981 108 E CA 0.395 56.835 56.400 0.067 0.000 0.830 108 E CB 0.178 29.902 29.700 0.039 0.000 0.775 108 E HN 0.467 nan 8.360 nan 0.000 0.470 109 D N 0.528 120.985 120.400 0.095 0.000 2.325 109 D HA 0.016 4.656 4.640 -0.000 0.000 0.251 109 D C 0.046 176.342 176.300 -0.006 0.000 1.196 109 D CA 0.096 54.123 54.000 0.044 0.000 0.866 109 D CB 0.822 41.654 40.800 0.053 0.000 1.101 109 D HN -0.108 nan 8.370 nan 0.000 0.476 110 K N 1.448 121.824 120.400 -0.041 0.000 2.373 110 K HA 0.084 4.404 4.320 -0.000 0.000 0.202 110 K C 0.446 176.966 176.600 -0.134 0.000 1.025 110 K CA -0.203 56.019 56.287 -0.108 0.000 1.115 110 K CB 0.029 32.486 32.500 -0.072 0.000 0.858 110 K HN 0.403 nan 8.250 nan 0.000 0.525 111 S N 0.615 116.271 115.700 -0.073 0.000 2.576 111 S HA 0.657 5.127 4.470 -0.000 0.000 0.276 111 S C 0.195 174.794 174.600 -0.001 0.000 1.339 111 S CA -0.505 57.671 58.200 -0.041 0.000 1.039 111 S CB 1.642 64.844 63.200 0.004 0.000 0.902 111 S HN 0.237 nan 8.310 nan 0.000 0.516 112 A N 1.336 124.198 122.820 0.070 0.000 2.568 112 A HA 0.816 5.136 4.320 -0.000 0.000 0.291 112 A C -1.546 176.228 177.584 0.317 0.000 1.159 112 A CA -1.047 51.091 52.037 0.168 0.000 0.679 112 A CB 0.812 19.929 19.000 0.195 0.000 1.285 112 A HN 1.657 nan 8.150 nan 0.000 0.428 113 Y N -2.422 117.953 120.300 0.124 0.000 2.534 113 Y HA 0.817 5.367 4.550 -0.000 0.000 0.345 113 Y C -0.324 175.468 175.900 -0.180 0.000 1.031 113 Y CA -0.947 57.202 58.100 0.083 0.000 1.022 113 Y CB 1.426 39.917 38.460 0.052 0.000 1.292 113 Y HN 1.166 nan 8.280 nan 0.000 0.459 114 A N 3.774 126.489 122.820 -0.176 0.000 2.260 114 A HA 0.646 4.965 4.320 -0.000 0.000 0.314 114 A C -1.505 176.052 177.584 -0.045 0.000 1.257 114 A CA -0.606 51.155 52.037 -0.460 0.000 0.871 114 A CB 0.663 19.175 19.000 -0.812 0.000 1.166 114 A HN 0.842 nan 8.150 nan 0.000 0.522 115 L N 3.117 124.320 121.223 -0.033 0.000 2.317 115 L HA 0.747 5.087 4.340 -0.000 0.000 0.281 115 L C -0.692 176.257 176.870 0.132 0.000 1.024 115 L CA -0.356 54.562 54.840 0.129 0.000 0.810 115 L CB 1.525 43.679 42.059 0.157 0.000 1.240 115 L HN 0.727 nan 8.230 nan 0.000 0.427 116 C N 3.435 122.861 119.300 0.210 0.000 2.397 116 C HA 0.812 5.272 4.460 -0.000 0.000 0.325 116 C C -0.502 174.567 174.990 0.132 0.000 1.201 116 C CA -0.098 59.035 59.018 0.192 0.000 1.377 116 C CB 0.596 28.512 27.740 0.293 0.000 2.038 116 C HN 0.946 nan 8.230 nan 0.000 0.457 117 T N 6.216 120.794 114.554 0.040 0.000 2.815 117 T HA 0.476 4.826 4.350 -0.000 0.000 0.289 117 T C -0.790 173.923 174.700 0.022 0.000 1.000 117 T CA 0.003 62.154 62.100 0.085 0.000 0.958 117 T CB 0.430 69.337 68.868 0.065 0.000 0.944 117 T HN 0.475 nan 8.240 nan 0.000 0.442 118 F N 2.249 122.300 119.950 0.169 0.000 2.404 118 F HA 0.629 5.156 4.527 -0.000 0.000 0.345 118 F C 0.678 176.628 175.800 0.249 0.000 1.110 118 F CA -0.711 57.402 58.000 0.187 0.000 1.130 118 F CB 1.080 40.162 39.000 0.136 0.000 1.129 118 F HN 0.596 nan 8.300 nan 0.000 0.500 119 A N 4.692 127.734 122.820 0.369 0.000 2.318 119 A HA 0.728 5.048 4.320 -0.000 0.000 0.317 119 A C -1.592 176.181 177.584 0.316 0.000 1.159 119 A CA -0.613 51.596 52.037 0.286 0.000 0.799 119 A CB 1.015 20.122 19.000 0.178 0.000 1.194 119 A HN 0.695 nan 8.150 nan 0.000 0.479 120 L N 2.215 123.634 121.223 0.328 0.000 2.329 120 L HA 0.826 5.166 4.340 -0.000 0.000 0.279 120 L C 0.030 177.035 176.870 0.225 0.000 1.014 120 L CA 0.255 55.285 54.840 0.317 0.000 0.814 120 L CB 1.983 44.315 42.059 0.455 0.000 1.257 120 L HN 0.690 nan 8.230 nan 0.000 0.424 121 S N 0.659 116.478 115.700 0.198 0.000 2.618 121 S HA 0.584 5.054 4.470 -0.000 0.000 0.277 121 S C 0.635 175.324 174.600 0.148 0.000 1.138 121 S CA 0.134 58.425 58.200 0.152 0.000 0.844 121 S CB 1.451 64.724 63.200 0.122 0.000 1.127 121 S HN 0.831 nan 8.310 nan 0.000 0.474 122 T N 0.802 115.428 114.554 0.121 0.000 2.781 122 T HA 0.524 4.874 4.350 -0.000 0.000 0.252 122 T C 1.032 175.788 174.700 0.093 0.000 1.039 122 T CA 0.553 62.721 62.100 0.112 0.000 1.147 122 T CB -0.717 68.208 68.868 0.095 0.000 0.865 122 T HN 1.242 nan 8.240 nan 0.000 0.423 123 G N 1.333 110.179 108.800 0.078 0.000 2.368 123 G HA2 0.477 4.436 3.960 -0.000 0.000 0.293 123 G HA3 0.477 4.436 3.960 -0.000 0.000 0.293 123 G C -2.501 172.434 174.900 0.058 0.000 1.467 123 G CA -0.613 44.529 45.100 0.070 0.000 0.804 123 G HN 0.393 nan 8.290 nan 0.000 0.535 124 D N -0.157 120.273 120.400 0.051 0.000 2.185 124 D HA 0.548 5.188 4.640 -0.000 0.000 0.247 124 D C -2.058 174.268 176.300 0.044 0.000 1.027 124 D CA -2.173 51.853 54.000 0.043 0.000 0.861 124 D CB 1.954 42.776 40.800 0.036 0.000 1.202 124 D HN 0.093 nan 8.370 nan 0.000 0.453 125 P HA -0.047 nan 4.420 nan 0.000 0.231 125 P C 0.652 177.972 177.300 0.034 0.000 1.158 125 P CA 0.643 63.768 63.100 0.041 0.000 0.763 125 P CB 0.252 31.976 31.700 0.040 0.000 0.805 126 S N -0.621 115.097 115.700 0.031 0.000 2.767 126 S HA 0.147 4.617 4.470 -0.000 0.000 0.253 126 S C 0.166 174.781 174.600 0.025 0.000 1.082 126 S CA -0.233 57.982 58.200 0.025 0.000 1.148 126 S CB -0.950 62.264 63.200 0.022 0.000 0.808 126 S HN -0.020 nan 8.310 nan 0.000 0.466 127 Q N 1.506 121.323 119.800 0.029 0.000 2.268 127 Q HA 0.506 4.846 4.340 -0.000 0.000 0.266 127 Q C -2.805 173.212 176.000 0.029 0.000 1.006 127 Q CA -1.603 54.218 55.803 0.030 0.000 0.824 127 Q CB 1.594 30.356 28.738 0.040 0.000 1.306 127 Q HN 0.147 nan 8.270 nan 0.000 0.424 128 P HA 0.047 nan 4.420 nan 0.000 0.268 128 P C -1.043 176.265 177.300 0.014 0.000 1.208 128 P CA -0.314 62.790 63.100 0.008 0.000 0.777 128 P CB 0.538 32.232 31.700 -0.010 0.000 0.875 129 V N 3.795 123.715 119.914 0.010 0.000 2.465 129 V HA 0.271 4.391 4.120 -0.000 0.000 0.279 129 V C 0.718 176.790 176.094 -0.036 0.000 1.045 129 V CA -0.391 61.922 62.300 0.021 0.000 0.938 129 V CB 0.873 32.721 31.823 0.042 0.000 0.986 129 V HN 0.416 nan 8.190 nan 0.000 0.467 130 R N 4.316 124.787 120.500 -0.049 0.000 2.265 130 R HA 0.565 4.905 4.340 -0.000 0.000 0.319 130 R C -0.852 175.263 176.300 -0.308 0.000 1.006 130 R CA -0.414 55.538 56.100 -0.247 0.000 0.880 130 R CB 0.795 30.900 30.300 -0.326 0.000 1.077 130 R HN 0.642 nan 8.270 nan 0.000 0.454 131 L N 4.065 125.008 121.223 -0.467 0.000 2.334 131 L HA 0.593 4.933 4.340 -0.000 0.000 0.270 131 L C -0.546 175.891 176.870 -0.722 0.000 1.018 131 L CA -0.785 53.854 54.840 -0.336 0.000 0.811 131 L CB 1.065 43.042 42.059 -0.136 0.000 1.271 131 L HN 0.426 nan 8.230 nan 0.000 0.443 132 F N 0.532 120.521 119.950 0.065 0.000 2.659 132 F HA 0.476 5.003 4.527 -0.000 0.000 0.342 132 F C -0.072 175.805 175.800 0.129 0.000 1.168 132 F CA -0.729 57.312 58.000 0.068 0.000 1.003 132 F CB 1.405 40.443 39.000 0.063 0.000 1.267 132 F HN 0.300 nan 8.300 nan 0.000 0.463 133 R N 1.046 121.663 120.500 0.195 0.000 2.607 133 R HA 0.908 5.247 4.340 -0.000 0.000 0.261 133 R C -0.156 176.250 176.300 0.177 0.000 1.051 133 R CA -1.091 55.109 56.100 0.168 0.000 1.110 133 R CB 1.369 31.724 30.300 0.092 0.000 1.158 133 R HN 0.804 nan 8.270 nan 0.000 0.543 134 G N 0.514 109.422 108.800 0.180 0.000 2.455 134 G HA2 0.390 4.350 3.960 -0.000 0.000 0.298 134 G HA3 0.390 4.350 3.960 -0.000 0.000 0.298 134 G C -1.426 173.608 174.900 0.223 0.000 1.349 134 G CA -0.980 44.229 45.100 0.182 0.000 1.220 134 G HN 0.555 nan 8.290 nan 0.000 0.598 135 R N 0.101 120.722 120.500 0.201 0.000 2.854 135 R HA 0.907 5.247 4.340 -0.000 0.000 0.271 135 R C -1.130 175.329 176.300 0.264 0.000 0.996 135 R CA -0.843 55.397 56.100 0.232 0.000 0.961 135 R CB 2.198 32.594 30.300 0.160 0.000 1.182 135 R HN 0.241 nan 8.270 nan 0.000 0.479 136 T N 0.834 115.581 114.554 0.321 0.000 2.928 136 T HA 0.319 4.669 4.350 -0.000 0.000 0.296 136 T C -0.859 174.090 174.700 0.414 0.000 1.000 136 T CA -0.674 61.655 62.100 0.382 0.000 0.989 136 T CB 1.797 70.986 68.868 0.536 0.000 1.005 136 T HN 0.565 nan 8.240 nan 0.000 0.442 137 S N 1.643 117.541 115.700 0.330 0.000 2.554 137 S HA 0.863 5.333 4.470 -0.000 0.000 0.278 137 S C 0.532 175.252 174.600 0.201 0.000 1.242 137 S CA -0.556 57.817 58.200 0.290 0.000 1.051 137 S CB 1.476 64.771 63.200 0.158 0.000 0.986 137 S HN 1.010 nan 8.310 nan 0.000 0.502 138 G N 1.513 110.346 108.800 0.055 0.000 2.753 138 G HA2 0.696 4.655 3.960 -0.000 0.000 0.303 138 G HA3 0.696 4.655 3.960 -0.000 0.000 0.303 138 G C -1.615 173.068 174.900 -0.362 0.000 1.242 138 G CA -0.933 43.899 45.100 -0.447 0.000 0.810 138 G HN 0.755 nan 8.290 nan 0.000 0.515 139 R N -1.168 119.018 120.500 -0.525 0.000 2.808 139 R HA 0.675 5.015 4.340 -0.000 0.000 0.272 139 R C -1.387 174.719 176.300 -0.322 0.000 0.995 139 R CA -0.882 55.035 56.100 -0.306 0.000 0.917 139 R CB 1.643 31.830 30.300 -0.189 0.000 1.217 139 R HN 0.319 nan 8.270 nan 0.000 0.471 140 I N 3.246 123.677 120.570 -0.233 0.000 2.325 140 I HA 0.248 4.418 4.170 -0.000 0.000 0.291 140 I C 0.677 176.759 176.117 -0.057 0.000 1.019 140 I CA -0.637 60.552 61.300 -0.184 0.000 1.302 140 I CB 0.839 38.593 38.000 -0.411 0.000 1.401 140 I HN 0.601 nan 8.210 nan 0.000 0.485 141 V N 3.166 123.015 119.914 -0.108 0.000 3.158 141 V HA 0.911 5.031 4.120 -0.000 0.000 0.315 141 V C 0.341 176.063 176.094 -0.620 0.000 1.148 141 V CA -1.252 60.892 62.300 -0.259 0.000 1.042 141 V CB 1.464 33.174 31.823 -0.188 0.000 1.101 141 V HN 0.762 nan 8.190 nan 0.000 0.448 142 A N 2.348 124.637 122.820 -0.884 0.000 2.520 142 A HA 0.536 4.855 4.320 -0.000 0.000 0.245 142 A C -2.023 175.403 177.584 -0.264 0.000 1.072 142 A CA -0.917 50.707 52.037 -0.689 0.000 0.761 142 A CB -0.916 17.851 19.000 -0.389 0.000 1.004 142 A HN 0.828 nan 8.150 nan 0.000 0.499 143 P HA 0.065 nan 4.420 nan 0.000 0.261 143 P C -0.578 176.708 177.300 -0.023 0.000 1.173 143 P CA 0.652 63.736 63.100 -0.028 0.000 0.760 143 P CB 0.297 32.013 31.700 0.026 0.000 0.783 144 R N 2.089 122.589 120.500 -0.001 0.000 2.514 144 R HA 0.645 4.985 4.340 -0.000 0.000 0.296 144 R C 0.143 176.461 176.300 0.030 0.000 1.012 144 R CA -0.347 55.756 56.100 0.005 0.000 0.897 144 R CB 2.193 32.487 30.300 -0.010 0.000 1.184 144 R HN 0.838 nan 8.270 nan 0.000 0.440 145 G N 1.086 109.904 108.800 0.031 0.000 2.331 145 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.479 145 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.479 145 G C -0.636 174.288 174.900 0.040 0.000 1.262 145 G CA -0.649 44.474 45.100 0.039 0.000 1.029 145 G HN 0.804 nan 8.290 nan 0.000 0.487 146 C N -1.755 117.570 119.300 0.042 0.000 2.534 146 C HA 0.770 5.230 4.460 -0.000 0.000 0.385 146 C C 0.875 175.895 174.990 0.050 0.000 1.264 146 C CA -0.541 58.500 59.018 0.039 0.000 2.342 146 C CB 0.858 28.617 27.740 0.032 0.000 2.564 146 C HN 0.742 nan 8.230 nan 0.000 0.603 147 Q N 0.860 120.687 119.800 0.046 0.000 3.122 147 Q HA 0.160 4.500 4.340 -0.000 0.000 0.360 147 Q C 0.324 176.355 176.000 0.052 0.000 1.300 147 Q CA 0.212 56.048 55.803 0.055 0.000 0.982 147 Q CB -0.153 28.615 28.738 0.051 0.000 1.534 147 Q HN 0.682 nan 8.270 nan 0.000 0.474 148 D N -0.069 120.367 120.400 0.060 0.000 2.162 148 D HA -0.012 4.628 4.640 -0.000 0.000 0.205 148 D C -0.503 175.850 176.300 0.089 0.000 0.964 148 D CA 0.907 54.935 54.000 0.047 0.000 0.847 148 D CB 0.398 41.221 40.800 0.038 0.000 0.988 148 D HN 0.338 nan 8.370 nan 0.000 0.480 149 F N -0.063 119.839 119.950 -0.079 0.000 2.659 149 F HA 0.385 4.912 4.527 -0.000 0.000 0.342 149 F C 1.204 176.894 175.800 -0.183 0.000 1.168 149 F CA -0.620 57.297 58.000 -0.138 0.000 1.003 149 F CB 0.891 39.786 39.000 -0.177 0.000 1.267 149 F HN 0.197 nan 8.300 nan 0.000 0.463 150 G N 6.182 115.092 108.800 0.182 0.000 2.698 150 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.346 150 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.346 150 G C 0.706 175.561 174.900 -0.074 0.000 1.287 150 G CA 0.795 45.868 45.100 -0.045 0.000 0.990 150 G HN 0.921 nan 8.290 nan 0.000 0.545 151 W N 0.782 122.055 121.300 -0.046 0.000 3.405 151 W HA 0.346 5.006 4.660 -0.000 0.000 0.300 151 W C 1.006 177.549 176.519 0.041 0.000 1.286 151 W CA 0.404 57.752 57.345 0.006 0.000 1.762 151 W CB -0.376 29.078 29.460 -0.010 0.000 1.087 151 W HN 0.267 nan 8.180 nan 0.000 0.703 152 D N 2.663 123.045 120.400 -0.030 0.000 2.116 152 D HA -0.160 4.480 4.640 -0.000 0.000 0.193 152 D C -0.586 175.864 176.300 0.250 0.000 0.998 152 D CA 1.859 55.935 54.000 0.128 0.000 0.836 152 D CB -1.535 39.279 40.800 0.024 0.000 0.951 152 D HN 0.127 nan 8.370 nan 0.000 0.449 153 P HA -0.066 nan 4.420 nan 0.000 0.220 153 P C 1.376 178.748 177.300 0.120 0.000 1.148 153 P CA 0.987 64.165 63.100 0.129 0.000 0.803 153 P CB -0.171 31.586 31.700 0.096 0.000 0.782 154 C N -4.275 115.134 119.300 0.183 0.000 2.754 154 C HA 0.411 4.871 4.460 -0.000 0.000 0.276 154 C C 0.432 175.514 174.990 0.154 0.000 1.264 154 C CA -0.884 58.210 59.018 0.126 0.000 1.700 154 C CB -2.253 25.580 27.740 0.155 0.000 1.885 154 C HN 0.009 nan 8.230 nan 0.000 0.607 155 F N 2.581 122.553 119.950 0.036 0.000 2.382 155 F HA 0.430 4.957 4.527 0.001 0.000 0.361 155 F C -0.011 175.677 175.800 -0.186 0.000 1.109 155 F CA -0.536 57.418 58.000 -0.075 0.000 1.031 155 F CB 0.550 39.549 39.000 -0.001 0.000 1.234 155 F HN 0.269 nan 8.300 nan 0.000 0.445 156 Q N 8.803 128.252 119.800 -0.586 0.000 2.360 156 Q HA 0.350 4.689 4.340 -0.000 0.000 0.254 156 Q C -2.566 173.016 176.000 -0.696 0.000 0.975 156 Q CA -2.245 53.275 55.803 -0.471 0.000 0.912 156 Q CB 1.346 29.931 28.738 -0.254 0.000 1.212 156 Q HN 0.313 nan 8.270 nan 0.000 0.452 157 P HA 0.092 nan 4.420 nan 0.000 0.277 157 P C -0.865 176.443 177.300 0.013 0.000 1.240 157 P CA -0.348 62.570 63.100 -0.303 0.000 0.798 157 P CB 0.905 32.615 31.700 0.018 0.000 0.979 158 D N 0.592 121.022 120.400 0.050 0.000 2.424 158 D HA 0.291 4.931 4.640 -0.000 0.000 0.244 158 D C 1.601 177.947 176.300 0.077 0.000 1.134 158 D CA 1.297 55.327 54.000 0.050 0.000 0.881 158 D CB -0.004 40.819 40.800 0.037 0.000 1.191 158 D HN 0.723 nan 8.370 nan 0.000 0.445 159 G N 1.254 110.007 108.800 -0.078 0.000 2.194 159 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.236 159 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.236 159 G C -0.277 174.263 174.900 -0.601 0.000 0.987 159 G CA -0.120 44.769 45.100 -0.353 0.000 0.635 159 G HN 0.445 nan 8.290 nan 0.000 0.520 160 Y N -0.655 119.638 120.300 -0.011 0.000 2.576 160 Y HA 0.699 5.249 4.550 -0.000 0.000 0.346 160 Y C 0.857 176.739 175.900 -0.030 0.000 1.018 160 Y CA -1.086 57.010 58.100 -0.006 0.000 1.050 160 Y CB 1.228 39.700 38.460 0.021 0.000 1.280 160 Y HN -0.096 nan 8.280 nan 0.000 0.474 161 E N 0.035 120.318 120.200 0.137 0.000 2.431 161 E HA 0.070 4.420 4.350 -0.000 0.000 0.200 161 E C -0.537 176.093 176.600 0.050 0.000 0.995 161 E CA 0.209 56.644 56.400 0.057 0.000 0.915 161 E CB 0.498 30.218 29.700 0.033 0.000 0.930 161 E HN 0.708 nan 8.360 nan 0.000 0.496 162 Q N 1.406 121.258 119.800 0.085 0.000 2.235 162 Q HA 0.226 4.566 4.340 -0.000 0.000 0.250 162 Q C 0.357 176.378 176.000 0.036 0.000 0.909 162 Q CA -0.238 55.599 55.803 0.055 0.000 0.910 162 Q CB 1.168 29.945 28.738 0.065 0.000 1.223 162 Q HN 0.013 nan 8.270 nan 0.000 0.432 163 T N -1.678 112.888 114.554 0.020 0.000 2.726 163 T HA 0.053 4.403 4.350 -0.000 0.000 0.294 163 T C 0.834 175.621 174.700 0.145 0.000 1.013 163 T CA -0.374 61.737 62.100 0.018 0.000 0.996 163 T CB 0.289 69.176 68.868 0.032 0.000 1.016 163 T HN 0.418 nan 8.240 nan 0.000 0.529 164 Y N 0.570 120.946 120.300 0.127 0.000 2.207 164 Y HA -0.028 4.522 4.550 0.000 0.000 0.287 164 Y C 2.971 178.897 175.900 0.043 0.000 1.156 164 Y CA 0.862 59.017 58.100 0.093 0.000 1.182 164 Y CB -1.546 37.004 38.460 0.150 0.000 0.979 164 Y HN 0.832 nan 8.280 nan 0.000 0.521 165 A N -0.260 122.689 122.820 0.214 0.000 1.930 165 A HA -0.171 4.148 4.320 -0.000 0.000 0.217 165 A C 2.181 179.816 177.584 0.085 0.000 1.175 165 A CA 1.628 53.739 52.037 0.122 0.000 0.627 165 A CB -0.539 18.523 19.000 0.103 0.000 0.815 165 A HN 0.488 nan 8.150 nan 0.000 0.443 166 E N -0.613 119.636 120.200 0.080 0.000 2.107 166 E HA -0.010 4.340 4.350 -0.000 0.000 0.191 166 E C 0.406 177.034 176.600 0.047 0.000 0.982 166 E CA 0.070 56.503 56.400 0.054 0.000 0.809 166 E CB -0.162 29.565 29.700 0.045 0.000 0.756 166 E HN 0.605 nan 8.360 nan 0.000 0.459 167 M N 2.345 121.980 119.600 0.058 0.000 2.246 167 M HA 0.014 4.494 4.480 -0.000 0.000 0.327 167 M C -2.006 174.304 176.300 0.017 0.000 1.090 167 M CA -1.047 54.272 55.300 0.032 0.000 1.087 167 M CB -0.141 32.474 32.600 0.025 0.000 1.587 167 M HN -0.093 nan 8.290 nan 0.000 0.444 168 P HA 0.091 nan 4.420 nan 0.000 0.273 168 P C -0.282 177.002 177.300 -0.026 0.000 1.250 168 P CA -0.150 62.945 63.100 -0.008 0.000 0.793 168 P CB 0.644 32.339 31.700 -0.009 0.000 1.011 169 K N 0.421 120.804 120.400 -0.029 0.000 2.155 169 K HA -0.056 4.264 4.320 -0.000 0.000 0.203 169 K C 2.045 178.608 176.600 -0.062 0.000 1.052 169 K CA 1.399 57.660 56.287 -0.043 0.000 0.948 169 K CB -0.729 31.752 32.500 -0.032 0.000 0.728 169 K HN 0.443 nan 8.250 nan 0.000 0.448 170 A N 1.003 123.791 122.820 -0.054 0.000 1.902 170 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 170 A C 2.022 179.548 177.584 -0.098 0.000 1.181 170 A CA 1.871 53.869 52.037 -0.065 0.000 0.623 170 A CB -0.517 18.456 19.000 -0.046 0.000 0.818 170 A HN 0.532 nan 8.150 nan 0.000 0.443 171 E N -0.251 119.897 120.200 -0.087 0.000 2.072 171 E HA -0.193 4.157 4.350 -0.000 0.000 0.190 171 E C 2.094 178.595 176.600 -0.166 0.000 0.982 171 E CA 1.250 57.585 56.400 -0.108 0.000 0.803 171 E CB -0.135 29.523 29.700 -0.069 0.000 0.755 171 E HN 0.598 nan 8.360 nan 0.000 0.453 172 K N 0.407 120.711 120.400 -0.160 0.000 2.002 172 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 172 K C 1.540 177.987 176.600 -0.254 0.000 1.048 172 K CA 1.528 57.671 56.287 -0.239 0.000 0.930 172 K CB -0.081 32.266 32.500 -0.255 0.000 0.714 172 K HN 0.084 nan 8.250 nan 0.000 0.438 173 N N 0.421 119.005 118.700 -0.193 0.000 2.609 173 N HA -0.081 4.659 4.740 -0.000 0.000 0.190 173 N C 0.856 176.181 175.510 -0.308 0.000 1.157 173 N CA 0.817 53.777 53.050 -0.150 0.000 0.918 173 N CB 0.223 38.664 38.487 -0.076 0.000 0.978 173 N HN 0.301 nan 8.380 nan 0.000 0.448 174 A N -0.514 122.038 122.820 -0.448 0.000 2.197 174 A HA 0.143 4.463 4.320 -0.000 0.000 0.210 174 A C 1.715 178.839 177.584 -0.766 0.000 1.180 174 A CA 0.408 51.953 52.037 -0.820 0.000 0.846 174 A CB 0.337 19.076 19.000 -0.435 0.000 0.884 174 A HN 0.159 nan 8.150 nan 0.000 0.487 175 V N -2.521 117.193 119.914 -0.334 0.000 3.548 175 V HA 0.242 4.362 4.120 -0.000 0.000 0.279 175 V C 0.767 176.937 176.094 0.126 0.000 1.446 175 V CA 0.607 62.874 62.300 -0.056 0.000 1.023 175 V CB -0.514 31.269 31.823 -0.067 0.000 0.820 175 V HN 0.449 nan 8.190 nan 0.000 0.438 176 S N 0.853 116.581 115.700 0.047 0.000 2.624 176 S HA 0.255 4.725 4.470 -0.000 0.000 0.263 176 S C 1.309 176.051 174.600 0.237 0.000 1.287 176 S CA 0.620 58.879 58.200 0.097 0.000 0.990 176 S CB 0.711 63.727 63.200 -0.307 0.000 0.950 176 S HN 0.804 nan 8.310 nan 0.000 0.561 177 H N 0.605 119.826 119.070 0.253 0.000 2.353 177 H HA -0.138 4.418 4.556 -0.000 0.000 0.298 177 H C 2.170 177.620 175.328 0.203 0.000 1.103 177 H CA 1.694 57.882 56.048 0.233 0.000 1.293 177 H CB -0.242 29.655 29.762 0.225 0.000 1.372 177 H HN 0.651 nan 8.280 nan 0.000 0.501 178 R N -0.095 120.157 120.500 -0.413 0.000 2.090 178 R HA -0.089 4.251 4.340 -0.000 0.000 0.228 178 R C 2.020 178.348 176.300 0.047 0.000 1.110 178 R CA 1.064 57.076 56.100 -0.148 0.000 0.973 178 R CB -0.419 29.720 30.300 -0.269 0.000 0.869 178 R HN 0.395 nan 8.270 nan 0.000 0.440 179 F N 1.613 121.508 119.950 -0.092 0.000 2.126 179 F HA -0.207 4.320 4.527 0.000 0.000 0.299 179 F C 1.936 177.739 175.800 0.004 0.000 1.096 179 F CA 1.608 59.579 58.000 -0.048 0.000 1.255 179 F CB -0.004 38.969 39.000 -0.044 0.000 0.997 179 F HN -0.048 nan 8.300 nan 0.000 0.479 180 R N 0.488 121.025 120.500 0.061 0.000 2.066 180 R HA -0.072 4.268 4.340 -0.000 0.000 0.232 180 R C 2.481 178.768 176.300 -0.022 0.000 1.131 180 R CA 1.247 57.354 56.100 0.013 0.000 0.955 180 R CB -1.384 29.022 30.300 0.176 0.000 0.851 180 R HN 0.421 nan 8.270 nan 0.000 0.432 181 A N 1.595 124.466 122.820 0.085 0.000 1.908 181 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 181 A C 2.332 179.898 177.584 -0.031 0.000 1.181 181 A CA 1.181 53.320 52.037 0.170 0.000 0.627 181 A CB -0.597 18.654 19.000 0.418 0.000 0.818 181 A HN 0.174 nan 8.150 nan 0.000 0.445 182 L N -1.208 119.893 121.223 -0.202 0.000 2.141 182 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 182 L C 2.487 179.122 176.870 -0.391 0.000 1.094 182 L CA 0.680 55.248 54.840 -0.453 0.000 0.763 182 L CB -0.429 41.358 42.059 -0.453 0.000 0.908 182 L HN 0.412 nan 8.230 nan 0.000 0.437 183 L N 0.055 121.031 121.223 -0.411 0.000 2.083 183 L HA -0.218 4.121 4.340 -0.000 0.000 0.209 183 L C 2.456 179.251 176.870 -0.126 0.000 1.083 183 L CA 1.766 56.400 54.840 -0.343 0.000 0.752 183 L CB -0.449 41.345 42.059 -0.442 0.000 0.899 183 L HN 0.219 nan 8.230 nan 0.000 0.433 184 E N -0.967 119.206 120.200 -0.044 0.000 2.077 184 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 184 E C 2.131 178.816 176.600 0.141 0.000 0.989 184 E CA 1.394 57.867 56.400 0.122 0.000 0.800 184 E CB -0.260 29.596 29.700 0.260 0.000 0.746 184 E HN 0.373 nan 8.360 nan 0.000 0.452 185 L N 1.306 122.435 121.223 -0.157 0.000 2.056 185 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 185 L C 2.132 179.063 176.870 0.103 0.000 1.078 185 L CA 1.738 56.344 54.840 -0.390 0.000 0.749 185 L CB -0.220 41.401 42.059 -0.730 0.000 0.901 185 L HN 0.037 nan 8.230 nan 0.000 0.433 186 Q N -1.144 118.677 119.800 0.036 0.000 2.291 186 Q HA -0.184 4.156 4.340 -0.000 0.000 0.205 186 Q C 1.926 178.005 176.000 0.132 0.000 0.970 186 Q CA 1.136 57.026 55.803 0.145 0.000 0.876 186 Q CB -0.022 28.724 28.738 0.014 0.000 0.935 186 Q HN 0.550 nan 8.270 nan 0.000 0.455 187 E N -0.277 119.992 120.200 0.115 0.000 2.190 187 E HA -0.127 4.222 4.350 -0.000 0.000 0.191 187 E C 1.402 178.101 176.600 0.165 0.000 0.978 187 E CA 0.292 56.760 56.400 0.114 0.000 0.839 187 E CB 0.116 29.874 29.700 0.095 0.000 0.787 187 E HN 0.318 nan 8.360 nan 0.000 0.473 188 Y N 0.997 121.347 120.300 0.084 0.000 2.060 188 Y HA -0.112 4.438 4.550 -0.000 0.000 0.276 188 Y C 0.337 176.179 175.900 -0.096 0.000 1.127 188 Y CA 1.036 59.152 58.100 0.028 0.000 1.104 188 Y CB -0.669 37.876 38.460 0.141 0.000 0.983 188 Y HN -0.182 nan 8.280 nan 0.000 0.483 189 F N 0.723 120.591 119.950 -0.136 0.000 2.578 189 F HA 0.320 4.847 4.527 -0.000 0.000 0.376 189 F C 1.443 177.152 175.800 -0.150 0.000 1.085 189 F CA 1.427 59.273 58.000 -0.257 0.000 1.260 189 F CB 0.573 39.401 39.000 -0.286 0.000 1.095 189 F HN 0.425 nan 8.300 nan 0.000 0.573 190 G N 0.583 109.380 108.800 -0.005 0.000 2.307 190 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.210 190 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.210 190 G C 1.279 176.162 174.900 -0.027 0.000 1.005 190 G CA 0.199 45.295 45.100 -0.007 0.000 0.634 190 G HN 0.822 nan 8.290 nan 0.000 0.496 191 S N 0.672 116.342 115.700 -0.050 0.000 2.469 191 S HA 0.314 4.784 4.470 -0.000 0.000 0.238 191 S C 1.353 175.915 174.600 -0.064 0.000 0.998 191 S CA 0.726 58.898 58.200 -0.047 0.000 0.957 191 S CB -0.252 62.922 63.200 -0.043 0.000 0.764 191 S HN 0.662 nan 8.310 nan 0.000 0.514 192 L N 1.600 122.769 121.223 -0.090 0.000 2.473 192 L HA 0.477 4.817 4.340 -0.000 0.000 0.268 192 L C 1.151 177.991 176.870 -0.050 0.000 1.215 192 L CA -0.400 54.393 54.840 -0.079 0.000 0.823 192 L CB -0.017 41.987 42.059 -0.093 0.000 1.099 192 L HN 0.263 nan 8.230 nan 0.000 0.483 193 A N 0.000 122.795 122.820 -0.042 0.000 2.254 193 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 193 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 193 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 193 A HN 0.000 nan 8.150 nan 0.000 0.486