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 2ehb_1_A DATA FIRST_RESID 20 DATA SEQUENCE DPELLASVTP FTVEEVEALY ELFKKLSSSI IDDGLIHKEE FQLALFRNRN DATA SEQUENCE RRNLFADRIF DVFDVKRNGV IEFGEFVRSL GVFHPSAPVH EKVKFAFKLY DATA SEQUENCE DLRQTGFIER EELKEMVVAL LHESELVLSE DMIEVMVDKA FVQADRKNDG DATA SEQUENCE KIDIDEWKDF VSLNPSLIKN MTLPYLKDIN RT 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 20 D HA 0.000 nan 4.640 nan 0.000 0.175 20 D C 0.000 176.300 176.300 0.000 0.000 2.045 20 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 20 D CB 0.000 40.791 40.800 -0.016 0.000 0.688 21 P HA -0.057 nan 4.420 nan 0.000 0.219 21 P C 0.719 178.029 177.300 0.018 0.000 1.146 21 P CA 1.246 64.363 63.100 0.027 0.000 0.808 21 P CB 0.079 31.790 31.700 0.017 0.000 0.779 22 E N -0.971 119.233 120.200 0.007 0.000 2.112 22 E HA -0.103 4.282 4.350 0.059 0.000 0.190 22 E C 1.839 178.439 176.600 -0.000 0.000 0.979 22 E CA 0.479 56.883 56.400 0.006 0.000 0.814 22 E CB -0.567 29.135 29.700 0.002 0.000 0.762 22 E HN 0.127 nan 8.360 nan 0.000 0.460 23 L N 0.865 122.085 121.223 -0.006 0.000 2.056 23 L HA -0.121 4.254 4.340 0.059 0.000 0.207 23 L C 1.894 178.753 176.870 -0.018 0.000 1.078 23 L CA 1.556 56.388 54.840 -0.013 0.000 0.749 23 L CB -0.350 41.700 42.059 -0.016 0.000 0.901 23 L HN 0.092 nan 8.230 nan 0.000 0.433 24 L N -0.123 121.088 121.223 -0.021 0.000 2.027 24 L HA -0.141 4.234 4.340 0.059 0.000 0.206 24 L C 2.700 179.569 176.870 -0.003 0.000 1.074 24 L CA 1.233 56.052 54.840 -0.036 0.000 0.745 24 L CB -0.907 41.108 42.059 -0.073 0.000 0.898 24 L HN 0.419 nan 8.230 nan 0.000 0.433 25 A N -0.476 122.355 122.820 0.018 0.000 2.070 25 A HA -0.195 4.160 4.320 0.059 0.000 0.220 25 A C 2.452 180.042 177.584 0.010 0.000 1.159 25 A CA 1.854 53.917 52.037 0.043 0.000 0.656 25 A CB -0.468 18.560 19.000 0.046 0.000 0.800 25 A HN 0.530 nan 8.150 nan 0.000 0.453 26 S N -0.586 115.111 115.700 -0.006 0.000 2.486 26 S HA 0.008 4.513 4.470 0.059 0.000 0.220 26 S C 1.424 176.005 174.600 -0.031 0.000 1.011 26 S CA 0.921 59.110 58.200 -0.019 0.000 0.921 26 S CB -0.423 62.768 63.200 -0.015 0.000 0.785 26 S HN 0.895 nan 8.310 nan 0.000 0.517 27 V N 0.518 120.412 119.914 -0.033 0.000 3.647 27 V HA 0.374 4.529 4.120 0.059 0.000 0.279 27 V C 0.657 176.715 176.094 -0.060 0.000 1.314 27 V CA 0.400 62.673 62.300 -0.045 0.000 1.125 27 V CB -1.169 30.628 31.823 -0.043 0.000 0.907 27 V HN 0.684 nan 8.190 nan 0.000 0.434 28 T N -3.939 110.579 114.554 -0.060 0.000 2.901 28 T HA 0.615 5.000 4.350 0.059 0.000 0.293 28 T C -2.538 172.035 174.700 -0.210 0.000 1.084 28 T CA -1.585 60.447 62.100 -0.112 0.000 1.008 28 T CB 1.738 70.610 68.868 0.008 0.000 1.170 28 T HN 0.011 nan 8.240 nan 0.000 0.509 29 P HA 0.180 nan 4.420 nan 0.000 0.236 29 P C -0.331 176.539 177.300 -0.716 0.000 1.172 29 P CA 0.307 63.046 63.100 -0.602 0.000 0.759 29 P CB -0.357 30.836 31.700 -0.846 0.000 0.843 30 F N -0.705 119.053 119.950 -0.319 0.000 2.371 30 F HA 0.279 4.841 4.527 0.059 0.000 0.329 30 F C 1.605 177.340 175.800 -0.108 0.000 1.107 30 F CA -0.527 57.349 58.000 -0.207 0.000 1.137 30 F CB 0.567 39.491 39.000 -0.128 0.000 1.214 30 F HN -0.318 nan 8.300 nan 0.000 0.536 31 T N 0.317 114.972 114.554 0.168 0.000 2.927 31 T HA 0.242 4.627 4.350 0.059 0.000 0.281 31 T C 1.145 175.904 174.700 0.099 0.000 0.998 31 T CA -0.751 61.408 62.100 0.099 0.000 1.019 31 T CB 1.334 70.250 68.868 0.079 0.000 1.061 31 T HN 0.369 nan 8.240 nan 0.000 0.518 32 V N 2.906 122.859 119.914 0.065 0.000 2.277 32 V HA -0.208 3.948 4.120 0.059 0.000 0.255 32 V C 2.539 178.670 176.094 0.062 0.000 1.074 32 V CA 2.569 64.902 62.300 0.054 0.000 1.058 32 V CB -0.915 30.930 31.823 0.037 0.000 0.656 32 V HN 0.889 nan 8.190 nan 0.000 0.449 33 E N -0.470 119.770 120.200 0.066 0.000 2.150 33 E HA -0.160 4.225 4.350 0.059 0.000 0.193 33 E C 2.177 178.825 176.600 0.080 0.000 0.985 33 E CA 1.090 57.531 56.400 0.069 0.000 0.814 33 E CB -0.197 29.543 29.700 0.066 0.000 0.752 33 E HN 0.697 nan 8.360 nan 0.000 0.466 34 E N -0.054 120.202 120.200 0.094 0.000 2.051 34 E HA -0.095 4.290 4.350 0.059 0.000 0.189 34 E C 2.094 178.681 176.600 -0.022 0.000 0.979 34 E CA 0.964 57.413 56.400 0.082 0.000 0.803 34 E CB 0.039 29.864 29.700 0.208 0.000 0.761 34 E HN 0.046 nan 8.360 nan 0.000 0.451 35 V N 1.802 121.705 119.914 -0.018 0.000 2.282 35 V HA -0.305 3.850 4.120 0.059 0.000 0.249 35 V C 2.042 178.249 176.094 0.188 0.000 1.057 35 V CA 2.069 64.374 62.300 0.008 0.000 1.032 35 V CB -0.512 31.338 31.823 0.045 0.000 0.645 35 V HN 0.253 nan 8.190 nan 0.000 0.447 36 E N -0.131 120.151 120.200 0.136 0.000 2.153 36 E HA -0.158 4.227 4.350 0.059 0.000 0.194 36 E C 2.279 178.974 176.600 0.158 0.000 0.988 36 E CA 1.141 57.627 56.400 0.143 0.000 0.811 36 E CB -0.296 29.454 29.700 0.084 0.000 0.746 36 E HN 0.632 nan 8.360 nan 0.000 0.466 37 A N 0.818 123.712 122.820 0.125 0.000 1.930 37 A HA -0.118 4.237 4.320 0.059 0.000 0.217 37 A C 2.102 179.778 177.584 0.153 0.000 1.175 37 A CA 0.844 52.950 52.037 0.116 0.000 0.627 37 A CB -0.451 18.607 19.000 0.096 0.000 0.815 37 A HN 0.148 nan 8.150 nan 0.000 0.443 38 L N -2.048 119.288 121.223 0.188 0.000 2.201 38 L HA -0.161 4.214 4.340 0.059 0.000 0.212 38 L C 2.490 179.654 176.870 0.490 0.000 1.105 38 L CA 1.149 56.182 54.840 0.323 0.000 0.775 38 L CB -0.465 41.729 42.059 0.224 0.000 0.913 38 L HN 0.564 nan 8.230 nan 0.000 0.440 39 Y N 1.118 121.538 120.300 0.201 0.000 2.242 39 Y HA -0.224 4.361 4.550 0.058 0.000 0.291 39 Y C 2.553 178.399 175.900 -0.090 0.000 1.137 39 Y CA 1.329 59.282 58.100 -0.245 0.000 1.181 39 Y CB 0.005 38.150 38.460 -0.525 0.000 0.989 39 Y HN 0.160 nan 8.280 nan 0.000 0.527 40 E N -0.061 120.118 120.200 -0.036 0.000 2.085 40 E HA -0.223 4.163 4.350 0.059 0.000 0.194 40 E C 2.218 178.760 176.600 -0.097 0.000 0.994 40 E CA 1.307 57.647 56.400 -0.100 0.000 0.801 40 E CB -0.817 28.880 29.700 -0.005 0.000 0.743 40 E HN 0.472 nan 8.360 nan 0.000 0.453 41 L N 0.253 121.485 121.223 0.015 0.000 2.027 41 L HA -0.092 4.283 4.340 0.059 0.000 0.206 41 L C 2.284 179.112 176.870 -0.069 0.000 1.074 41 L CA 1.399 56.257 54.840 0.030 0.000 0.745 41 L CB -0.774 41.386 42.059 0.168 0.000 0.898 41 L HN 0.010 nan 8.230 nan 0.000 0.433 42 F N 0.686 120.484 119.950 -0.253 0.000 2.120 42 F HA -0.287 4.275 4.527 0.058 0.000 0.300 42 F C 2.329 177.895 175.800 -0.389 0.000 1.095 42 F CA 2.079 59.816 58.000 -0.439 0.000 1.249 42 F CB -0.257 38.557 39.000 -0.311 0.000 0.995 42 F HN 0.077 nan 8.300 nan 0.000 0.480 43 K N 0.098 120.229 120.400 -0.448 0.000 2.063 43 K HA -0.223 4.132 4.320 0.059 0.000 0.208 43 K C 2.281 178.670 176.600 -0.353 0.000 1.048 43 K CA 1.474 57.478 56.287 -0.471 0.000 0.928 43 K CB -0.274 31.945 32.500 -0.468 0.000 0.713 43 K HN 0.053 nan 8.250 nan 0.000 0.442 44 K N 1.413 121.653 120.400 -0.268 0.000 1.985 44 K HA -0.130 4.225 4.320 0.059 0.000 0.210 44 K C 1.997 178.462 176.600 -0.226 0.000 1.047 44 K CA 1.558 57.727 56.287 -0.197 0.000 0.932 44 K CB -0.421 32.002 32.500 -0.128 0.000 0.716 44 K HN 0.133 nan 8.250 nan 0.000 0.439 45 L N 1.244 122.305 121.223 -0.271 0.000 2.083 45 L HA -0.158 4.217 4.340 0.059 0.000 0.209 45 L C 2.392 179.067 176.870 -0.326 0.000 1.083 45 L CA 1.703 56.387 54.840 -0.260 0.000 0.752 45 L CB -0.555 41.360 42.059 -0.240 0.000 0.899 45 L HN 0.267 nan 8.230 nan 0.000 0.433 46 S N -1.874 113.502 115.700 -0.540 0.000 2.593 46 S HA -0.029 4.477 4.470 0.059 0.000 0.217 46 S C 1.600 176.029 174.600 -0.285 0.000 0.966 46 S CA 0.376 58.258 58.200 -0.529 0.000 0.914 46 S CB -0.009 62.565 63.200 -1.043 0.000 0.776 46 S HN 0.435 nan 8.310 nan 0.000 0.523 47 S N 0.801 116.359 115.700 -0.236 0.000 2.629 47 S HA 0.184 4.689 4.470 0.059 0.000 0.236 47 S C 1.465 176.009 174.600 -0.093 0.000 1.010 47 S CA 0.217 58.332 58.200 -0.142 0.000 0.981 47 S CB -0.165 62.947 63.200 -0.148 0.000 0.919 47 S HN 0.546 nan 8.310 nan 0.000 0.514 48 S N 1.327 116.967 115.700 -0.099 0.000 2.436 48 S HA 0.239 4.744 4.470 0.059 0.000 0.228 48 S C 1.395 175.974 174.600 -0.036 0.000 1.014 48 S CA 0.568 58.724 58.200 -0.073 0.000 0.950 48 S CB -0.518 62.630 63.200 -0.088 0.000 0.784 48 S HN 0.625 nan 8.310 nan 0.000 0.504 49 I N -0.383 120.184 120.570 -0.006 0.000 3.746 49 I HA 0.407 4.612 4.170 0.059 0.000 0.262 49 I C -0.147 176.020 176.117 0.083 0.000 1.153 49 I CA 0.069 61.401 61.300 0.053 0.000 1.395 49 I CB 0.498 38.559 38.000 0.103 0.000 1.589 49 I HN 0.102 nan 8.210 nan 0.000 0.441 50 I N 1.991 122.639 120.570 0.130 0.000 2.410 50 I HA 0.179 4.384 4.170 0.059 0.000 0.286 50 I C -0.998 175.144 176.117 0.042 0.000 1.009 50 I CA -0.478 60.870 61.300 0.079 0.000 1.111 50 I CB 1.665 39.708 38.000 0.070 0.000 1.262 50 I HN 0.039 nan 8.210 nan 0.000 0.443 51 D N 6.194 126.599 120.400 0.008 0.000 2.508 51 D HA 0.076 4.751 4.640 0.059 0.000 0.224 51 D C 0.188 176.485 176.300 -0.005 0.000 1.171 51 D CA -0.097 53.892 54.000 -0.018 0.000 1.006 51 D CB 0.363 41.145 40.800 -0.029 0.000 1.073 51 D HN 0.532 nan 8.370 nan 0.000 0.513 52 D N 1.288 121.691 120.400 0.005 0.000 2.527 52 D HA 0.158 4.833 4.640 0.059 0.000 0.224 52 D C 1.431 177.765 176.300 0.057 0.000 1.217 52 D CA 0.032 54.051 54.000 0.033 0.000 0.819 52 D CB -0.250 40.579 40.800 0.048 0.000 1.061 52 D HN 0.352 nan 8.370 nan 0.000 0.515 53 G N 0.574 109.390 108.800 0.026 0.000 2.168 53 G HA2 -0.255 3.741 3.960 0.059 0.000 0.257 53 G HA3 -0.255 3.741 3.960 0.059 0.000 0.257 53 G C -0.161 174.870 174.900 0.219 0.000 0.997 53 G CA 0.789 45.954 45.100 0.109 0.000 0.708 53 G HN 0.436 nan 8.290 nan 0.000 0.520 54 L N -0.778 120.508 121.223 0.105 0.000 2.371 54 L HA 0.718 5.093 4.340 0.059 0.000 0.262 54 L C 0.233 177.143 176.870 0.067 0.000 1.006 54 L CA -1.368 53.584 54.840 0.187 0.000 0.818 54 L CB 2.091 44.269 42.059 0.199 0.000 1.354 54 L HN -0.023 nan 8.230 nan 0.000 0.415 55 I N 2.051 122.700 120.570 0.131 0.000 2.330 55 I HA 0.282 4.488 4.170 0.059 0.000 0.289 55 I C -0.103 176.210 176.117 0.326 0.000 1.001 55 I CA -0.563 60.811 61.300 0.123 0.000 1.193 55 I CB 0.709 38.785 38.000 0.126 0.000 1.345 55 I HN 0.610 nan 8.210 nan 0.000 0.461 56 H N 4.930 124.140 119.070 0.234 0.000 2.559 56 H HA 0.369 4.960 4.556 0.058 0.000 0.343 56 H C 0.671 176.065 175.328 0.111 0.000 1.209 56 H CA -0.881 55.317 56.048 0.250 0.000 1.287 56 H CB 1.234 31.067 29.762 0.119 0.000 1.650 56 H HN 0.377 nan 8.280 nan 0.000 0.567 57 K N 0.717 121.010 120.400 -0.179 0.000 2.107 57 K HA -0.242 4.113 4.320 0.059 0.000 0.211 57 K C 1.661 178.153 176.600 -0.180 0.000 1.049 57 K CA 2.197 58.171 56.287 -0.522 0.000 0.927 57 K CB -0.212 32.002 32.500 -0.477 0.000 0.714 57 K HN 0.666 nan 8.250 nan 0.000 0.452 58 E N 0.178 120.280 120.200 -0.164 0.000 2.107 58 E HA -0.090 4.295 4.350 0.059 0.000 0.191 58 E C 1.802 178.282 176.600 -0.200 0.000 0.982 58 E CA 1.283 57.606 56.400 -0.128 0.000 0.809 58 E CB 0.015 29.717 29.700 0.004 0.000 0.756 58 E HN 0.453 nan 8.360 nan 0.000 0.459 59 E N -0.476 119.472 120.200 -0.421 0.000 2.153 59 E HA -0.172 4.213 4.350 0.059 0.000 0.194 59 E C 1.603 178.176 176.600 -0.045 0.000 0.988 59 E CA 0.659 56.917 56.400 -0.236 0.000 0.811 59 E CB -0.134 29.386 29.700 -0.301 0.000 0.746 59 E HN 0.217 nan 8.360 nan 0.000 0.466 60 F N 1.958 121.835 119.950 -0.122 0.000 2.163 60 F HA -0.109 4.452 4.527 0.058 0.000 0.297 60 F C 2.177 177.919 175.800 -0.097 0.000 1.094 60 F CA 1.357 59.333 58.000 -0.039 0.000 1.290 60 F CB -0.016 39.070 39.000 0.142 0.000 1.017 60 F HN -0.116 nan 8.300 nan 0.000 0.483 61 Q N -0.286 119.505 119.800 -0.014 0.000 2.181 61 Q HA -0.218 4.157 4.340 0.059 0.000 0.205 61 Q C 2.118 178.090 176.000 -0.046 0.000 0.980 61 Q CA 1.709 57.521 55.803 0.015 0.000 0.862 61 Q CB -0.440 28.412 28.738 0.190 0.000 0.905 61 Q HN 0.449 nan 8.270 nan 0.000 0.429 62 L N 0.279 121.459 121.223 -0.071 0.000 2.072 62 L HA -0.032 4.343 4.340 0.059 0.000 0.205 62 L C 2.103 178.894 176.870 -0.131 0.000 1.079 62 L CA 1.865 56.666 54.840 -0.065 0.000 0.752 62 L CB -0.603 41.418 42.059 -0.062 0.000 0.906 62 L HN 0.086 nan 8.230 nan 0.000 0.436 63 A N -0.782 121.913 122.820 -0.208 0.000 1.930 63 A HA -0.080 4.275 4.320 0.059 0.000 0.217 63 A C 2.240 179.622 177.584 -0.337 0.000 1.175 63 A CA 1.777 53.672 52.037 -0.235 0.000 0.627 63 A CB -0.659 18.208 19.000 -0.221 0.000 0.815 63 A HN 0.486 nan 8.150 nan 0.000 0.443 64 L N -2.574 118.300 121.223 -0.580 0.000 2.202 64 L HA 0.065 4.440 4.340 0.059 0.000 0.205 64 L C 1.510 178.010 176.870 -0.618 0.000 1.083 64 L CA 0.804 55.178 54.840 -0.777 0.000 0.790 64 L CB -0.035 41.209 42.059 -1.359 0.000 0.942 64 L HN 0.420 nan 8.230 nan 0.000 0.452 65 F N -1.790 118.092 119.950 -0.112 0.000 2.728 65 F HA 0.282 4.844 4.527 0.058 0.000 0.314 65 F C 0.898 176.668 175.800 -0.051 0.000 1.094 65 F CA -0.680 57.283 58.000 -0.062 0.000 1.217 65 F CB 0.152 39.126 39.000 -0.044 0.000 1.056 65 F HN -0.178 nan 8.300 nan 0.000 0.577 66 R N 1.628 122.162 120.500 0.057 0.000 3.627 66 R HA -0.277 4.098 4.340 0.059 0.000 0.281 66 R C -0.399 175.934 176.300 0.055 0.000 1.140 66 R CA 0.900 57.018 56.100 0.031 0.000 0.761 66 R CB -2.408 27.903 30.300 0.018 0.000 1.181 66 R HN 0.606 nan 8.270 nan 0.000 0.472 67 N N -0.327 118.430 118.700 0.094 0.000 2.629 67 N HA 0.084 4.859 4.740 0.059 0.000 0.277 67 N C 1.202 176.764 175.510 0.086 0.000 1.188 67 N CA -0.421 52.673 53.050 0.073 0.000 0.835 67 N CB 0.860 39.385 38.487 0.063 0.000 1.420 67 N HN 0.191 nan 8.380 nan 0.000 0.542 68 R N 2.576 123.103 120.500 0.044 0.000 2.200 68 R HA -0.101 4.274 4.340 0.059 0.000 0.234 68 R C -0.089 176.238 176.300 0.046 0.000 1.127 68 R CA 1.539 57.660 56.100 0.035 0.000 0.989 68 R CB -0.476 29.831 30.300 0.012 0.000 0.869 68 R HN 0.503 nan 8.270 nan 0.000 0.459 69 N N 0.167 118.890 118.700 0.039 0.000 2.270 69 N HA 0.042 4.817 4.740 0.059 0.000 0.198 69 N C -0.336 175.182 175.510 0.014 0.000 1.117 69 N CA -0.286 52.780 53.050 0.026 0.000 0.845 69 N CB 0.485 38.981 38.487 0.015 0.000 0.980 69 N HN 0.060 nan 8.380 nan 0.000 0.486 70 R N 1.960 122.475 120.500 0.025 0.000 2.210 70 R HA 0.233 4.608 4.340 0.059 0.000 0.338 70 R C -0.459 175.808 176.300 -0.055 0.000 1.062 70 R CA -0.429 55.630 56.100 -0.068 0.000 0.902 70 R CB 0.370 30.552 30.300 -0.197 0.000 1.050 70 R HN 0.089 nan 8.270 nan 0.000 0.461 71 R N 3.054 123.519 120.500 -0.059 0.000 2.441 71 R HA 0.180 4.555 4.340 0.059 0.000 0.284 71 R C -0.786 175.477 176.300 -0.063 0.000 1.070 71 R CA -0.114 55.975 56.100 -0.019 0.000 1.047 71 R CB 0.607 30.894 30.300 -0.021 0.000 1.016 71 R HN 0.679 nan 8.270 nan 0.000 0.477 72 N N 4.234 122.950 118.700 0.026 0.000 2.431 72 N HA 0.019 4.794 4.740 0.059 0.000 0.275 72 N C -0.290 175.268 175.510 0.080 0.000 1.091 72 N CA -0.435 52.643 53.050 0.047 0.000 0.922 72 N CB 1.412 39.950 38.487 0.085 0.000 1.666 72 N HN 0.530 nan 8.380 nan 0.000 0.484 73 L N 3.981 125.155 121.223 -0.081 0.000 2.046 73 L HA 0.134 4.509 4.340 0.059 0.000 0.208 73 L C 1.369 178.150 176.870 -0.147 0.000 1.077 73 L CA 1.867 56.569 54.840 -0.230 0.000 0.747 73 L CB -0.526 41.225 42.059 -0.513 0.000 0.896 73 L HN 0.636 nan 8.230 nan 0.000 0.432 74 F N -0.220 119.845 119.950 0.191 0.000 2.146 74 F HA -0.060 4.500 4.527 0.056 0.000 0.298 74 F C 2.538 178.520 175.800 0.303 0.000 1.096 74 F CA 0.980 59.126 58.000 0.243 0.000 1.275 74 F CB -1.150 37.997 39.000 0.244 0.000 1.008 74 F HN 0.174 nan 8.300 nan 0.000 0.480 75 A N 0.275 123.402 122.820 0.512 0.000 1.902 75 A HA -0.198 4.157 4.320 0.059 0.000 0.217 75 A C 1.914 179.785 177.584 0.478 0.000 1.181 75 A CA 2.064 54.413 52.037 0.521 0.000 0.623 75 A CB -0.859 18.459 19.000 0.529 0.000 0.818 75 A HN 0.261 nan 8.150 nan 0.000 0.443 76 D N -0.482 120.106 120.400 0.314 0.000 2.133 76 D HA -0.148 4.527 4.640 0.059 0.000 0.195 76 D C 2.186 178.628 176.300 0.237 0.000 0.997 76 D CA 1.027 55.157 54.000 0.217 0.000 0.840 76 D CB -0.289 40.574 40.800 0.104 0.000 0.947 76 D HN 0.280 nan 8.370 nan 0.000 0.452 77 R N 0.219 120.854 120.500 0.225 0.000 2.066 77 R HA -0.044 4.331 4.340 0.059 0.000 0.232 77 R C 2.386 178.841 176.300 0.258 0.000 1.131 77 R CA 0.378 56.602 56.100 0.206 0.000 0.955 77 R CB -0.579 29.843 30.300 0.203 0.000 0.851 77 R HN 0.271 nan 8.270 nan 0.000 0.432 78 I N 0.326 121.114 120.570 0.363 0.000 2.127 78 I HA -0.297 3.908 4.170 0.059 0.000 0.241 78 I C 2.349 178.630 176.117 0.274 0.000 1.075 78 I CA 1.216 62.768 61.300 0.419 0.000 1.334 78 I CB -0.890 37.394 38.000 0.473 0.000 1.040 78 I HN 0.029 nan 8.210 nan 0.000 0.405 79 F N 2.162 122.080 119.950 -0.053 0.000 2.065 79 F HA -0.330 4.231 4.527 0.058 0.000 0.298 79 F C 2.350 178.134 175.800 -0.027 0.000 1.112 79 F CA 2.415 60.228 58.000 -0.312 0.000 1.212 79 F CB -0.331 38.479 39.000 -0.317 0.000 0.975 79 F HN 0.136 nan 8.300 nan 0.000 0.476 80 D N -0.456 120.092 120.400 0.247 0.000 2.144 80 D HA -0.158 4.517 4.640 0.059 0.000 0.199 80 D C 2.102 178.436 176.300 0.058 0.000 0.984 80 D CA 1.413 55.507 54.000 0.157 0.000 0.834 80 D CB -0.124 40.760 40.800 0.140 0.000 0.955 80 D HN 0.208 nan 8.370 nan 0.000 0.465 81 V N -0.232 119.724 119.914 0.069 0.000 2.488 81 V HA -0.112 4.044 4.120 0.059 0.000 0.246 81 V C 1.974 178.093 176.094 0.042 0.000 1.046 81 V CA 0.883 63.160 62.300 -0.038 0.000 1.053 81 V CB -0.562 31.092 31.823 -0.280 0.000 0.679 81 V HN 0.151 nan 8.190 nan 0.000 0.458 82 F N 0.730 120.651 119.950 -0.048 0.000 2.171 82 F HA -0.116 4.446 4.527 0.058 0.000 0.300 82 F C 1.499 177.213 175.800 -0.143 0.000 1.090 82 F CA 1.470 59.432 58.000 -0.062 0.000 1.293 82 F CB -0.291 38.610 39.000 -0.164 0.000 1.013 82 F HN 0.178 nan 8.300 nan 0.000 0.486 83 D N 0.390 120.757 120.400 -0.054 0.000 2.597 83 D HA 0.031 4.706 4.640 0.059 0.000 0.228 83 D C 1.191 177.471 176.300 -0.034 0.000 1.120 83 D CA 0.198 54.143 54.000 -0.092 0.000 1.083 83 D CB 0.159 40.878 40.800 -0.134 0.000 1.116 83 D HN -0.035 nan 8.370 nan 0.000 0.487 84 V N 2.750 122.643 119.914 -0.034 0.000 2.626 84 V HA -0.183 3.972 4.120 0.059 0.000 0.252 84 V C 2.091 178.174 176.094 -0.017 0.000 1.067 84 V CA 1.405 63.685 62.300 -0.033 0.000 1.081 84 V CB -0.334 31.461 31.823 -0.046 0.000 0.686 84 V HN 0.423 nan 8.190 nan 0.000 0.468 85 K N -0.419 119.977 120.400 -0.006 0.000 2.487 85 K HA 0.094 4.450 4.320 0.059 0.000 0.192 85 K C 0.364 176.974 176.600 0.016 0.000 1.027 85 K CA -0.169 56.122 56.287 0.006 0.000 1.054 85 K CB 0.132 32.641 32.500 0.015 0.000 0.824 85 K HN 0.118 nan 8.250 nan 0.000 0.510 86 R N 1.433 121.943 120.500 0.017 0.000 3.322 86 R HA -0.155 4.220 4.340 0.059 0.000 0.253 86 R C -0.377 175.953 176.300 0.049 0.000 0.987 86 R CA 0.985 57.105 56.100 0.034 0.000 0.666 86 R CB -2.607 27.709 30.300 0.026 0.000 1.072 86 R HN 0.572 nan 8.270 nan 0.000 0.447 87 N N -1.670 117.066 118.700 0.059 0.000 2.177 87 N HA 0.160 4.935 4.740 0.059 0.000 0.218 87 N C 1.020 176.595 175.510 0.108 0.000 1.182 87 N CA 0.446 53.539 53.050 0.071 0.000 0.882 87 N CB 0.756 39.280 38.487 0.062 0.000 1.052 87 N HN 0.381 nan 8.380 nan 0.000 0.519 88 G N -0.530 108.360 108.800 0.150 0.000 2.159 88 G HA2 -0.212 3.783 3.960 0.059 0.000 0.256 88 G HA3 -0.212 3.783 3.960 0.059 0.000 0.256 88 G C -0.135 174.988 174.900 0.371 0.000 0.977 88 G CA 0.638 45.887 45.100 0.248 0.000 0.652 88 G HN 1.104 nan 8.290 nan 0.000 0.531 89 V N -2.806 117.251 119.914 0.238 0.000 3.188 89 V HA 0.854 5.009 4.120 0.059 0.000 0.305 89 V C -0.241 175.858 176.094 0.008 0.000 1.232 89 V CA -1.748 60.693 62.300 0.236 0.000 1.043 89 V CB 2.089 34.052 31.823 0.232 0.000 1.068 89 V HN 0.418 nan 8.190 nan 0.000 0.439 90 I N 1.840 122.421 120.570 0.019 0.000 2.359 90 I HA 0.482 4.687 4.170 0.059 0.000 0.284 90 I C 0.263 176.564 176.117 0.307 0.000 1.018 90 I CA -0.165 61.176 61.300 0.069 0.000 1.173 90 I CB 1.262 39.276 38.000 0.023 0.000 1.326 90 I HN 0.754 nan 8.210 nan 0.000 0.462 91 E N 3.859 124.198 120.200 0.232 0.000 2.342 91 E HA 0.111 4.496 4.350 0.059 0.000 0.257 91 E C 0.456 177.054 176.600 -0.003 0.000 1.150 91 E CA -0.477 56.067 56.400 0.240 0.000 0.926 91 E CB 1.152 30.934 29.700 0.138 0.000 1.074 91 E HN 0.517 nan 8.360 nan 0.000 0.449 92 F N 1.540 121.147 119.950 -0.572 0.000 2.134 92 F HA -0.083 4.480 4.527 0.059 0.000 0.299 92 F C 1.952 177.592 175.800 -0.268 0.000 1.097 92 F CA 2.076 59.494 58.000 -0.969 0.000 1.264 92 F CB -0.729 37.760 39.000 -0.852 0.000 1.001 92 F HN 0.592 nan 8.300 nan 0.000 0.479 93 G N -0.140 108.517 108.800 -0.239 0.000 2.476 93 G HA2 -0.303 3.692 3.960 0.059 0.000 0.218 93 G HA3 -0.303 3.692 3.960 0.059 0.000 0.218 93 G C 1.572 176.367 174.900 -0.175 0.000 1.164 93 G CA 1.070 46.032 45.100 -0.230 0.000 0.768 93 G HN 0.477 nan 8.290 nan 0.000 0.560 94 E N -0.515 119.640 120.200 -0.074 0.000 2.077 94 E HA -0.113 4.272 4.350 0.059 0.000 0.193 94 E C 2.112 178.710 176.600 -0.003 0.000 0.989 94 E CA 0.845 57.226 56.400 -0.032 0.000 0.800 94 E CB -0.251 29.468 29.700 0.032 0.000 0.746 94 E HN 0.456 nan 8.360 nan 0.000 0.452 95 F N 1.224 121.118 119.950 -0.093 0.000 2.095 95 F HA -0.235 4.327 4.527 0.059 0.000 0.298 95 F C 2.103 177.848 175.800 -0.092 0.000 1.104 95 F CA 1.226 59.252 58.000 0.044 0.000 1.232 95 F CB -0.247 38.769 39.000 0.027 0.000 0.987 95 F HN -0.201 nan 8.300 nan 0.000 0.475 96 V N 0.736 120.464 119.914 -0.309 0.000 2.379 96 V HA -0.232 3.923 4.120 0.059 0.000 0.245 96 V C 2.456 178.435 176.094 -0.192 0.000 1.044 96 V CA 2.066 64.135 62.300 -0.384 0.000 1.036 96 V CB -0.659 30.824 31.823 -0.566 0.000 0.664 96 V HN 0.246 nan 8.190 nan 0.000 0.453 97 R N 0.002 120.386 120.500 -0.194 0.000 2.083 97 R HA -0.155 4.220 4.340 0.059 0.000 0.237 97 R C 2.586 178.781 176.300 -0.175 0.000 1.137 97 R CA 1.856 57.871 56.100 -0.142 0.000 0.951 97 R CB -0.551 29.669 30.300 -0.132 0.000 0.851 97 R HN 0.404 nan 8.270 nan 0.000 0.434 98 S N 0.823 116.331 115.700 -0.321 0.000 2.387 98 S HA -0.003 4.502 4.470 0.059 0.000 0.226 98 S C 1.880 176.276 174.600 -0.341 0.000 1.026 98 S CA 0.736 58.634 58.200 -0.504 0.000 0.972 98 S CB -0.060 62.350 63.200 -1.317 0.000 0.814 98 S HN 0.213 nan 8.310 nan 0.000 0.477 99 L N 1.045 122.114 121.223 -0.257 0.000 2.201 99 L HA -0.058 4.317 4.340 0.059 0.000 0.212 99 L C 2.553 179.536 176.870 0.188 0.000 1.105 99 L CA 0.872 55.709 54.840 -0.007 0.000 0.775 99 L CB -0.843 41.116 42.059 -0.166 0.000 0.913 99 L HN 0.422 nan 8.230 nan 0.000 0.440 100 G N -0.609 108.263 108.800 0.122 0.000 2.485 100 G HA2 -0.219 3.777 3.960 0.059 0.000 0.221 100 G HA3 -0.219 3.777 3.960 0.059 0.000 0.221 100 G C 1.491 176.289 174.900 -0.169 0.000 1.115 100 G CA 0.947 45.963 45.100 -0.140 0.000 0.751 100 G HN 0.276 nan 8.290 nan 0.000 0.567 101 V N -0.019 119.818 119.914 -0.130 0.000 2.667 101 V HA -0.009 4.146 4.120 0.059 0.000 0.252 101 V C 2.110 177.995 176.094 -0.349 0.000 1.065 101 V CA 0.985 63.115 62.300 -0.283 0.000 1.083 101 V CB -0.551 30.978 31.823 -0.490 0.000 0.692 101 V HN 0.326 nan 8.190 nan 0.000 0.468 102 F N -1.192 118.608 119.950 -0.250 0.000 2.811 102 F HA 0.216 4.778 4.527 0.059 0.000 0.301 102 F C 1.217 176.931 175.800 -0.144 0.000 1.151 102 F CA -0.490 57.398 58.000 -0.187 0.000 1.412 102 F CB -0.894 38.013 39.000 -0.154 0.000 1.113 102 F HN 0.180 nan 8.300 nan 0.000 0.579 103 H N 1.962 120.960 119.070 -0.121 0.000 2.848 103 H HA 0.070 4.661 4.556 0.058 0.000 0.341 103 H C -1.650 173.582 175.328 -0.161 0.000 1.060 103 H CA -1.471 54.453 56.048 -0.207 0.000 1.444 103 H CB 0.881 30.382 29.762 -0.436 0.000 1.446 103 H HN -0.183 nan 8.280 nan 0.000 0.583 104 P HA -0.173 nan 4.420 nan 0.000 0.218 104 P C 0.483 177.684 177.300 -0.164 0.000 1.146 104 P CA 1.780 64.708 63.100 -0.286 0.000 0.820 104 P CB 0.346 31.847 31.700 -0.332 0.000 0.778 105 S N -1.930 113.730 115.700 -0.067 0.000 2.540 105 S HA 0.327 4.832 4.470 0.059 0.000 0.218 105 S C 0.905 175.520 174.600 0.024 0.000 0.977 105 S CA -0.260 57.972 58.200 0.054 0.000 0.918 105 S CB -0.191 63.103 63.200 0.157 0.000 0.806 105 S HN 0.140 nan 8.310 nan 0.000 0.496 106 A N 3.747 126.562 122.820 -0.008 0.000 2.462 106 A HA 0.428 4.783 4.320 0.059 0.000 0.243 106 A C -2.236 175.307 177.584 -0.068 0.000 1.076 106 A CA -1.137 50.855 52.037 -0.074 0.000 0.773 106 A CB -0.353 18.575 19.000 -0.121 0.000 1.010 106 A HN 0.133 nan 8.150 nan 0.000 0.493 107 P HA 0.004 nan 4.420 nan 0.000 0.268 107 P C 1.029 178.308 177.300 -0.034 0.000 1.204 107 P CA -0.044 63.035 63.100 -0.035 0.000 0.768 107 P CB 0.889 32.580 31.700 -0.016 0.000 0.842 108 V N 3.265 123.168 119.914 -0.019 0.000 2.594 108 V HA -0.261 3.894 4.120 0.059 0.000 0.253 108 V C 2.122 178.223 176.094 0.011 0.000 1.069 108 V CA 2.124 64.410 62.300 -0.025 0.000 1.082 108 V CB -1.548 30.258 31.823 -0.029 0.000 0.680 108 V HN 0.611 nan 8.190 nan 0.000 0.469 109 H N 0.353 119.392 119.070 -0.052 0.000 2.423 109 H HA -0.034 4.557 4.556 0.057 0.000 0.297 109 H C 2.211 177.528 175.328 -0.019 0.000 1.075 109 H CA 1.941 57.968 56.048 -0.036 0.000 1.342 109 H CB 0.052 29.790 29.762 -0.040 0.000 1.395 109 H HN 0.479 nan 8.280 nan 0.000 0.530 110 E N 0.896 121.026 120.200 -0.117 0.000 2.077 110 E HA -0.139 4.246 4.350 0.059 0.000 0.193 110 E C 2.093 178.618 176.600 -0.125 0.000 0.989 110 E CA 0.932 57.245 56.400 -0.145 0.000 0.800 110 E CB -0.082 29.558 29.700 -0.099 0.000 0.746 110 E HN 0.561 nan 8.360 nan 0.000 0.452 111 K N 0.506 120.825 120.400 -0.135 0.000 2.032 111 K HA -0.101 4.254 4.320 0.059 0.000 0.209 111 K C 2.297 178.889 176.600 -0.014 0.000 1.048 111 K CA 1.324 57.521 56.287 -0.150 0.000 0.927 111 K CB -0.318 32.082 32.500 -0.166 0.000 0.712 111 K HN -0.059 nan 8.250 nan 0.000 0.441 112 V N 2.640 122.557 119.914 0.004 0.000 2.282 112 V HA -0.316 3.839 4.120 0.059 0.000 0.249 112 V C 2.412 178.654 176.094 0.247 0.000 1.057 112 V CA 2.290 64.673 62.300 0.137 0.000 1.032 112 V CB -0.582 31.271 31.823 0.050 0.000 0.645 112 V HN 0.456 nan 8.190 nan 0.000 0.447 113 K N -0.588 119.800 120.400 -0.021 0.000 2.228 113 K HA -0.131 4.224 4.320 0.059 0.000 0.202 113 K C 2.167 178.809 176.600 0.069 0.000 1.051 113 K CA 1.387 57.663 56.287 -0.017 0.000 0.960 113 K CB -0.427 31.927 32.500 -0.244 0.000 0.743 113 K HN 0.374 nan 8.250 nan 0.000 0.458 114 F N 2.055 121.957 119.950 -0.081 0.000 2.102 114 F HA -0.103 4.459 4.527 0.058 0.000 0.298 114 F C 2.385 178.129 175.800 -0.093 0.000 1.105 114 F CA 1.671 59.617 58.000 -0.090 0.000 1.239 114 F CB -0.256 38.644 39.000 -0.167 0.000 0.991 114 F HN 0.146 nan 8.300 nan 0.000 0.474 115 A N -0.042 122.881 122.820 0.171 0.000 1.908 115 A HA -0.251 4.104 4.320 0.059 0.000 0.218 115 A C 2.114 179.355 177.584 -0.572 0.000 1.181 115 A CA 1.688 53.630 52.037 -0.159 0.000 0.627 115 A CB -1.616 17.419 19.000 0.059 0.000 0.818 115 A HN 0.534 nan 8.150 nan 0.000 0.445 116 F N 0.710 120.385 119.950 -0.460 0.000 2.065 116 F HA -0.228 4.331 4.527 0.053 0.000 0.298 116 F C 2.296 177.865 175.800 -0.385 0.000 1.112 116 F CA 2.365 59.994 58.000 -0.619 0.000 1.212 116 F CB -0.133 38.627 39.000 -0.400 0.000 0.975 116 F HN 0.122 nan 8.300 nan 0.000 0.476 117 K N 0.109 120.444 120.400 -0.108 0.000 2.103 117 K HA -0.203 4.152 4.320 0.059 0.000 0.207 117 K C 2.057 178.520 176.600 -0.228 0.000 1.048 117 K CA 1.825 58.008 56.287 -0.174 0.000 0.930 117 K CB -0.469 31.887 32.500 -0.242 0.000 0.716 117 K HN 0.370 nan 8.250 nan 0.000 0.444 118 L N -0.448 120.615 121.223 -0.267 0.000 2.017 118 L HA -0.195 4.180 4.340 0.059 0.000 0.208 118 L C 2.247 179.169 176.870 0.087 0.000 1.073 118 L CA 1.506 56.298 54.840 -0.080 0.000 0.745 118 L CB -0.517 41.544 42.059 0.003 0.000 0.894 118 L HN 0.272 nan 8.230 nan 0.000 0.432 119 Y N -1.199 118.993 120.300 -0.179 0.000 2.457 119 Y HA -0.108 4.476 4.550 0.057 0.000 0.292 119 Y C 1.075 176.802 175.900 -0.288 0.000 1.125 119 Y CA -0.459 57.508 58.100 -0.221 0.000 1.254 119 Y CB -0.010 38.234 38.460 -0.360 0.000 1.012 119 Y HN 0.129 nan 8.280 nan 0.000 0.555 120 D N 1.378 121.633 120.400 -0.241 0.000 2.541 120 D HA -0.008 4.667 4.640 0.059 0.000 0.231 120 D C 1.012 177.258 176.300 -0.089 0.000 1.163 120 D CA 0.097 53.966 54.000 -0.218 0.000 1.077 120 D CB 0.143 40.766 40.800 -0.294 0.000 1.110 120 D HN 0.025 nan 8.370 nan 0.000 0.499 121 L N 2.194 123.386 121.223 -0.052 0.000 2.051 121 L HA -0.136 4.239 4.340 0.059 0.000 0.214 121 L C 1.823 178.679 176.870 -0.024 0.000 1.076 121 L CA 1.691 56.513 54.840 -0.030 0.000 0.758 121 L CB -0.428 41.606 42.059 -0.041 0.000 0.890 121 L HN 0.376 nan 8.230 nan 0.000 0.433 122 R N -0.113 120.375 120.500 -0.021 0.000 2.700 122 R HA 0.153 4.528 4.340 0.059 0.000 0.377 122 R C -0.321 175.980 176.300 0.001 0.000 1.130 122 R CA -0.250 55.845 56.100 -0.009 0.000 1.055 122 R CB 0.407 30.702 30.300 -0.008 0.000 1.387 122 R HN 0.186 nan 8.270 nan 0.000 0.580 123 Q N -0.476 119.319 119.800 -0.007 0.000 2.439 123 Q HA -0.185 4.190 4.340 0.059 0.000 0.325 123 Q C 0.646 176.663 176.000 0.029 0.000 1.372 123 Q CA 1.673 57.476 55.803 0.001 0.000 0.909 123 Q CB -2.791 25.947 28.738 0.001 0.000 1.167 123 Q HN 0.558 nan 8.270 nan 0.000 0.418 124 T N -4.729 109.856 114.554 0.051 0.000 3.100 124 T HA 0.361 4.746 4.350 0.059 0.000 0.253 124 T C 1.534 176.344 174.700 0.183 0.000 1.118 124 T CA 1.036 63.208 62.100 0.120 0.000 1.058 124 T CB 0.446 69.401 68.868 0.145 0.000 0.953 124 T HN 1.173 nan 8.240 nan 0.000 0.515 125 G N 0.594 109.441 108.800 0.078 0.000 2.199 125 G HA2 -0.174 3.821 3.960 0.059 0.000 0.254 125 G HA3 -0.174 3.821 3.960 0.059 0.000 0.254 125 G C -0.107 174.642 174.900 -0.251 0.000 0.982 125 G CA 0.175 45.235 45.100 -0.066 0.000 0.632 125 G HN 0.580 nan 8.290 nan 0.000 0.529 126 F N -0.639 119.389 119.950 0.129 0.000 2.650 126 F HA 0.712 5.280 4.527 0.069 0.000 0.320 126 F C 0.411 176.133 175.800 -0.130 0.000 1.091 126 F CA -1.354 56.727 58.000 0.134 0.000 0.962 126 F CB 1.258 40.337 39.000 0.132 0.000 1.363 126 F HN -0.086 nan 8.300 nan 0.000 0.482 127 I N 2.539 123.099 120.570 -0.016 0.000 2.281 127 I HA 0.176 4.381 4.170 0.059 0.000 0.293 127 I C -0.132 176.080 176.117 0.159 0.000 1.085 127 I CA -0.399 60.842 61.300 -0.099 0.000 1.257 127 I CB 0.176 38.030 38.000 -0.243 0.000 1.430 127 I HN 0.382 nan 8.210 nan 0.000 0.489 128 E N 5.642 125.907 120.200 0.108 0.000 2.392 128 E HA 0.079 4.464 4.350 0.059 0.000 0.259 128 E C 0.987 177.597 176.600 0.016 0.000 1.108 128 E CA -0.242 56.213 56.400 0.093 0.000 0.916 128 E CB 0.974 30.681 29.700 0.012 0.000 0.989 128 E HN 0.473 nan 8.360 nan 0.000 0.432 129 R N 1.449 121.800 120.500 -0.249 0.000 2.081 129 R HA -0.193 4.182 4.340 0.059 0.000 0.235 129 R C 1.595 177.703 176.300 -0.320 0.000 1.131 129 R CA 2.026 57.711 56.100 -0.693 0.000 0.960 129 R CB 0.061 29.645 30.300 -1.193 0.000 0.856 129 R HN 0.516 nan 8.270 nan 0.000 0.436 130 E N 0.020 120.095 120.200 -0.208 0.000 2.347 130 E HA -0.139 4.246 4.350 0.059 0.000 0.196 130 E C 1.370 177.914 176.600 -0.094 0.000 1.008 130 E CA 1.246 57.566 56.400 -0.134 0.000 0.852 130 E CB -0.088 29.548 29.700 -0.106 0.000 0.783 130 E HN 0.502 nan 8.360 nan 0.000 0.505 131 E N 0.200 120.354 120.200 -0.077 0.000 2.051 131 E HA -0.082 4.303 4.350 0.059 0.000 0.189 131 E C 1.806 178.372 176.600 -0.056 0.000 0.979 131 E CA 0.758 57.123 56.400 -0.058 0.000 0.803 131 E CB -0.145 29.529 29.700 -0.044 0.000 0.761 131 E HN 0.204 nan 8.360 nan 0.000 0.451 132 L N 2.046 123.246 121.223 -0.039 0.000 2.013 132 L HA -0.256 4.119 4.340 0.059 0.000 0.212 132 L C 2.224 179.077 176.870 -0.028 0.000 1.073 132 L CA 2.035 56.862 54.840 -0.022 0.000 0.753 132 L CB -0.433 41.660 42.059 0.057 0.000 0.890 132 L HN -0.080 nan 8.230 nan 0.000 0.432 133 K N -0.252 120.114 120.400 -0.055 0.000 2.032 133 K HA -0.267 4.088 4.320 0.059 0.000 0.209 133 K C 2.179 178.758 176.600 -0.036 0.000 1.048 133 K CA 2.024 58.283 56.287 -0.046 0.000 0.927 133 K CB -0.418 32.038 32.500 -0.074 0.000 0.712 133 K HN 0.540 nan 8.250 nan 0.000 0.441 134 E N -0.012 120.155 120.200 -0.056 0.000 2.085 134 E HA -0.224 4.161 4.350 0.059 0.000 0.194 134 E C 1.977 178.536 176.600 -0.068 0.000 0.994 134 E CA 1.621 57.980 56.400 -0.069 0.000 0.801 134 E CB -0.069 29.578 29.700 -0.088 0.000 0.743 134 E HN 0.400 nan 8.360 nan 0.000 0.453 135 M N -0.015 119.556 119.600 -0.048 0.000 2.086 135 M HA -0.177 4.338 4.480 0.059 0.000 0.261 135 M C 2.369 178.778 176.300 0.181 0.000 1.067 135 M CA 1.153 56.474 55.300 0.036 0.000 1.116 135 M CB -0.163 32.496 32.600 0.098 0.000 1.348 135 M HN 0.100 nan 8.290 nan 0.000 0.407 136 V N -0.113 119.860 119.914 0.099 0.000 2.343 136 V HA -0.222 3.933 4.120 0.059 0.000 0.247 136 V C 2.351 178.504 176.094 0.098 0.000 1.051 136 V CA 1.598 63.958 62.300 0.100 0.000 1.036 136 V CB -0.583 31.274 31.823 0.056 0.000 0.654 136 V HN 0.283 nan 8.190 nan 0.000 0.451 137 V N 0.271 120.219 119.914 0.057 0.000 2.343 137 V HA -0.255 3.900 4.120 0.059 0.000 0.247 137 V C 2.668 178.813 176.094 0.086 0.000 1.051 137 V CA 2.002 64.332 62.300 0.050 0.000 1.036 137 V CB -1.139 30.686 31.823 0.004 0.000 0.654 137 V HN 0.567 nan 8.190 nan 0.000 0.451 138 A N -0.233 122.628 122.820 0.068 0.000 1.898 138 A HA -0.128 4.227 4.320 0.059 0.000 0.216 138 A C 2.255 180.006 177.584 0.277 0.000 1.181 138 A CA 1.590 53.679 52.037 0.087 0.000 0.620 138 A CB -0.515 18.399 19.000 -0.143 0.000 0.819 138 A HN 0.409 nan 8.150 nan 0.000 0.442 139 L N -0.065 121.378 121.223 0.368 0.000 2.046 139 L HA -0.150 4.225 4.340 0.059 0.000 0.208 139 L C 2.323 179.296 176.870 0.171 0.000 1.077 139 L CA 1.959 56.980 54.840 0.302 0.000 0.747 139 L CB -0.924 41.255 42.059 0.201 0.000 0.896 139 L HN 0.460 nan 8.230 nan 0.000 0.432 140 L N -0.953 120.356 121.223 0.143 0.000 2.017 140 L HA -0.270 4.105 4.340 0.059 0.000 0.208 140 L C 2.618 179.546 176.870 0.096 0.000 1.073 140 L CA 1.522 56.421 54.840 0.097 0.000 0.745 140 L CB -0.838 41.270 42.059 0.081 0.000 0.894 140 L HN 0.370 nan 8.230 nan 0.000 0.432 141 H N 0.217 119.311 119.070 0.040 0.000 2.290 141 H HA -0.243 4.348 4.556 0.058 0.000 0.298 141 H C 2.267 177.605 175.328 0.017 0.000 1.087 141 H CA 2.194 58.253 56.048 0.019 0.000 1.291 141 H CB 0.043 29.809 29.762 0.006 0.000 1.369 141 H HN 0.317 nan 8.280 nan 0.000 0.492 142 E N -0.298 119.984 120.200 0.136 0.000 2.086 142 E HA -0.205 4.180 4.350 0.059 0.000 0.200 142 E C 1.840 178.433 176.600 -0.013 0.000 1.012 142 E CA 1.694 58.129 56.400 0.059 0.000 0.812 142 E CB -0.211 29.582 29.700 0.153 0.000 0.743 142 E HN 0.444 nan 8.360 nan 0.000 0.453 143 S N -0.102 115.604 115.700 0.011 0.000 2.561 143 S HA -0.019 4.487 4.470 0.059 0.000 0.225 143 S C -0.219 174.358 174.600 -0.039 0.000 0.977 143 S CA 0.650 58.847 58.200 -0.005 0.000 0.926 143 S CB -0.048 63.162 63.200 0.018 0.000 0.769 143 S HN 0.350 nan 8.310 nan 0.000 0.533 144 E N 0.275 120.423 120.200 -0.087 0.000 2.416 144 E HA -0.170 4.215 4.350 0.059 0.000 0.249 144 E C -0.962 175.606 176.600 -0.053 0.000 1.124 144 E CA 0.158 56.494 56.400 -0.107 0.000 0.732 144 E CB -1.737 27.904 29.700 -0.097 0.000 1.286 144 E HN 0.452 nan 8.360 nan 0.000 0.394 145 L N 0.290 121.496 121.223 -0.027 0.000 2.325 145 L HA 0.594 4.970 4.340 0.059 0.000 0.278 145 L C 0.162 177.036 176.870 0.006 0.000 1.023 145 L CA -1.146 53.692 54.840 -0.004 0.000 0.811 145 L CB 1.688 43.754 42.059 0.012 0.000 1.249 145 L HN -0.151 nan 8.230 nan 0.000 0.431 146 V N 4.846 124.764 119.914 0.007 0.000 2.376 146 V HA 0.501 4.656 4.120 0.059 0.000 0.287 146 V C -0.138 175.966 176.094 0.016 0.000 1.015 146 V CA -0.297 62.011 62.300 0.013 0.000 0.834 146 V CB 1.655 33.482 31.823 0.007 0.000 1.001 146 V HN 0.516 nan 8.190 nan 0.000 0.428 147 L N 3.558 124.794 121.223 0.021 0.000 2.388 147 L HA 0.636 5.011 4.340 0.059 0.000 0.264 147 L C 0.472 177.353 176.870 0.017 0.000 0.998 147 L CA -0.600 54.251 54.840 0.019 0.000 0.817 147 L CB 2.749 44.822 42.059 0.023 0.000 1.338 147 L HN 0.710 nan 8.230 nan 0.000 0.414 148 S N -0.287 115.421 115.700 0.013 0.000 2.593 148 S HA 0.119 4.624 4.470 0.059 0.000 0.269 148 S C 0.726 175.331 174.600 0.008 0.000 1.334 148 S CA -0.409 57.796 58.200 0.010 0.000 1.015 148 S CB 1.567 64.772 63.200 0.008 0.000 0.912 148 S HN 0.664 nan 8.310 nan 0.000 0.541 149 E N 1.111 121.313 120.200 0.004 0.000 2.085 149 E HA -0.119 4.267 4.350 0.059 0.000 0.194 149 E C 1.362 177.962 176.600 -0.000 0.000 0.994 149 E CA 1.893 58.293 56.400 -0.000 0.000 0.801 149 E CB -0.477 29.220 29.700 -0.005 0.000 0.743 149 E HN 0.845 nan 8.360 nan 0.000 0.453 150 D N -1.033 119.368 120.400 0.002 0.000 2.117 150 D HA -0.169 4.506 4.640 0.059 0.000 0.197 150 D C 1.706 178.010 176.300 0.008 0.000 0.987 150 D CA 1.193 55.195 54.000 0.003 0.000 0.829 150 D CB -0.033 40.769 40.800 0.004 0.000 0.961 150 D HN 0.102 nan 8.370 nan 0.000 0.460 151 M N -0.159 119.448 119.600 0.011 0.000 2.132 151 M HA -0.011 4.504 4.480 0.059 0.000 0.263 151 M C 1.601 177.912 176.300 0.018 0.000 1.065 151 M CA 1.300 56.609 55.300 0.016 0.000 1.122 151 M CB -0.107 32.503 32.600 0.017 0.000 1.365 151 M HN 0.017 nan 8.290 nan 0.000 0.411 152 I N -0.189 120.391 120.570 0.016 0.000 2.208 152 I HA -0.290 3.915 4.170 0.059 0.000 0.245 152 I C 2.298 178.423 176.117 0.012 0.000 1.097 152 I CA 1.140 62.450 61.300 0.017 0.000 1.363 152 I CB -0.651 37.357 38.000 0.013 0.000 1.051 152 I HN 0.288 nan 8.210 nan 0.000 0.413 153 E N 0.507 120.709 120.200 0.003 0.000 2.097 153 E HA -0.198 4.187 4.350 0.059 0.000 0.196 153 E C 2.434 179.041 176.600 0.012 0.000 1.000 153 E CA 1.323 57.721 56.400 -0.002 0.000 0.804 153 E CB -0.384 29.312 29.700 -0.008 0.000 0.740 153 E HN 0.329 nan 8.360 nan 0.000 0.454 154 V N 1.187 121.112 119.914 0.019 0.000 2.343 154 V HA -0.285 3.870 4.120 0.059 0.000 0.247 154 V C 2.449 178.568 176.094 0.042 0.000 1.051 154 V CA 1.868 64.186 62.300 0.029 0.000 1.036 154 V CB -0.455 31.384 31.823 0.027 0.000 0.654 154 V HN 0.273 nan 8.190 nan 0.000 0.451 155 M N -0.953 118.672 119.600 0.041 0.000 2.086 155 M HA -0.144 4.371 4.480 0.059 0.000 0.261 155 M C 2.210 178.550 176.300 0.067 0.000 1.067 155 M CA 1.595 56.928 55.300 0.054 0.000 1.116 155 M CB -0.577 32.052 32.600 0.049 0.000 1.348 155 M HN 0.205 nan 8.290 nan 0.000 0.407 156 V N 0.535 120.479 119.914 0.050 0.000 2.295 156 V HA -0.284 3.871 4.120 0.059 0.000 0.246 156 V C 1.922 178.069 176.094 0.089 0.000 1.049 156 V CA 2.314 64.646 62.300 0.053 0.000 1.024 156 V CB -0.694 31.127 31.823 -0.003 0.000 0.648 156 V HN 0.446 nan 8.190 nan 0.000 0.447 157 D N -0.202 120.236 120.400 0.064 0.000 2.123 157 D HA -0.199 4.476 4.640 0.059 0.000 0.196 157 D C 2.273 178.648 176.300 0.125 0.000 0.992 157 D CA 1.431 55.484 54.000 0.089 0.000 0.833 157 D CB -0.112 40.719 40.800 0.052 0.000 0.954 157 D HN 0.257 nan 8.370 nan 0.000 0.455 158 K N -0.367 120.095 120.400 0.103 0.000 2.026 158 K HA -0.107 4.248 4.320 0.059 0.000 0.208 158 K C 2.094 178.772 176.600 0.129 0.000 1.048 158 K CA 1.128 57.478 56.287 0.105 0.000 0.929 158 K CB -0.222 32.333 32.500 0.092 0.000 0.713 158 K HN 0.154 nan 8.250 nan 0.000 0.439 159 A N 0.621 123.530 122.820 0.148 0.000 1.877 159 A HA -0.185 4.171 4.320 0.059 0.000 0.216 159 A C 2.006 179.634 177.584 0.074 0.000 1.186 159 A CA 1.302 53.436 52.037 0.162 0.000 0.620 159 A CB -0.738 18.374 19.000 0.188 0.000 0.822 159 A HN 0.390 nan 8.150 nan 0.000 0.443 160 F N 0.961 120.897 119.950 -0.023 0.000 2.113 160 F HA -0.166 4.360 4.527 -0.002 0.000 0.297 160 F C 2.445 178.213 175.800 -0.052 0.000 1.103 160 F CA 2.089 60.056 58.000 -0.055 0.000 1.248 160 F CB -0.224 38.759 39.000 -0.029 0.000 0.999 160 F HN 0.129 nan 8.300 nan 0.000 0.475 161 V N -0.839 119.161 119.914 0.143 0.000 2.392 161 V HA -0.324 3.831 4.120 0.059 0.000 0.249 161 V C 2.085 178.155 176.094 -0.039 0.000 1.059 161 V CA 2.273 64.605 62.300 0.054 0.000 1.051 161 V CB -1.382 30.497 31.823 0.094 0.000 0.658 161 V HN 0.603 nan 8.190 nan 0.000 0.455 162 Q N 0.514 120.298 119.800 -0.026 0.000 2.123 162 Q HA -0.023 4.352 4.340 0.059 0.000 0.199 162 Q C 2.222 178.144 176.000 -0.129 0.000 0.966 162 Q CA 1.719 57.529 55.803 0.012 0.000 0.845 162 Q CB -0.330 28.512 28.738 0.172 0.000 0.907 162 Q HN 0.748 nan 8.270 nan 0.000 0.439 163 A N 0.574 123.096 122.820 -0.497 0.000 1.930 163 A HA -0.106 4.249 4.320 0.059 0.000 0.215 163 A C 1.191 178.556 177.584 -0.366 0.000 1.176 163 A CA 1.145 52.750 52.037 -0.721 0.000 0.632 163 A CB -0.320 18.077 19.000 -1.005 0.000 0.819 163 A HN 0.425 nan 8.150 nan 0.000 0.445 164 D N 0.064 120.196 120.400 -0.446 0.000 2.767 164 D HA 0.069 4.745 4.640 0.059 0.000 0.231 164 D C 1.401 177.621 176.300 -0.133 0.000 1.105 164 D CA -0.095 53.703 54.000 -0.337 0.000 1.024 164 D CB -0.414 40.073 40.800 -0.522 0.000 1.123 164 D HN 0.246 nan 8.370 nan 0.000 0.470 165 R N 0.801 121.260 120.500 -0.069 0.000 2.191 165 R HA -0.256 4.119 4.340 0.059 0.000 0.248 165 R C 1.341 177.641 176.300 -0.000 0.000 1.127 165 R CA 1.867 57.962 56.100 -0.008 0.000 0.943 165 R CB -0.098 30.215 30.300 0.020 0.000 0.891 165 R HN 0.340 nan 8.270 nan 0.000 0.439 166 K N 0.397 120.799 120.400 0.004 0.000 2.525 166 K HA -0.004 4.351 4.320 0.059 0.000 0.192 166 K C 0.303 176.909 176.600 0.011 0.000 1.029 166 K CA 0.119 56.415 56.287 0.015 0.000 1.029 166 K CB -0.319 32.199 32.500 0.029 0.000 0.814 166 K HN 0.353 nan 8.250 nan 0.000 0.503 167 N N 1.708 120.408 118.700 -0.000 0.000 2.667 167 N HA -0.197 4.578 4.740 0.059 0.000 0.263 167 N C -0.843 174.680 175.510 0.023 0.000 1.038 167 N CA 0.535 53.594 53.050 0.014 0.000 0.749 167 N CB -0.459 38.040 38.487 0.020 0.000 0.892 167 N HN 0.444 nan 8.380 nan 0.000 0.546 168 D N -1.269 119.145 120.400 0.023 0.000 2.514 168 D HA 0.264 4.939 4.640 0.059 0.000 0.225 168 D C 1.275 177.594 176.300 0.032 0.000 1.159 168 D CA 0.574 54.584 54.000 0.017 0.000 0.823 168 D CB 0.315 41.114 40.800 -0.002 0.000 1.097 168 D HN 0.414 nan 8.370 nan 0.000 0.519 169 G N -0.081 108.785 108.800 0.110 0.000 2.179 169 G HA2 -0.229 3.766 3.960 0.059 0.000 0.220 169 G HA3 -0.229 3.766 3.960 0.059 0.000 0.220 169 G C 0.042 175.129 174.900 0.313 0.000 0.990 169 G CA 0.024 45.250 45.100 0.210 0.000 0.646 169 G HN 0.434 nan 8.290 nan 0.000 0.517 170 K N -0.548 119.966 120.400 0.190 0.000 2.444 170 K HA 0.765 5.121 4.320 0.059 0.000 0.252 170 K C -0.770 175.902 176.600 0.121 0.000 0.993 170 K CA -1.042 55.364 56.287 0.197 0.000 0.847 170 K CB 2.238 34.609 32.500 -0.214 0.000 1.340 170 K HN 0.101 nan 8.250 nan 0.000 0.446 171 I N 2.136 122.833 120.570 0.211 0.000 2.339 171 I HA 0.161 4.367 4.170 0.059 0.000 0.290 171 I C -0.572 175.862 176.117 0.528 0.000 0.994 171 I CA -0.617 60.796 61.300 0.188 0.000 1.191 171 I CB 1.348 39.373 38.000 0.043 0.000 1.343 171 I HN 0.668 nan 8.210 nan 0.000 0.458 172 D N 4.807 125.500 120.400 0.488 0.000 2.326 172 D HA 0.214 4.889 4.640 0.059 0.000 0.251 172 D C 0.939 177.335 176.300 0.159 0.000 1.023 172 D CA -0.710 53.532 54.000 0.403 0.000 0.966 172 D CB 1.410 42.407 40.800 0.329 0.000 1.156 172 D HN 0.395 nan 8.370 nan 0.000 0.494 173 I N 0.508 120.836 120.570 -0.403 0.000 2.185 173 I HA -0.296 3.909 4.170 0.059 0.000 0.246 173 I C 1.029 177.079 176.117 -0.113 0.000 1.088 173 I CA 1.944 62.813 61.300 -0.718 0.000 1.347 173 I CB -0.366 37.142 38.000 -0.820 0.000 1.041 173 I HN 0.403 nan 8.210 nan 0.000 0.415 174 D N 0.166 120.546 120.400 -0.032 0.000 2.149 174 D HA -0.150 4.526 4.640 0.059 0.000 0.201 174 D C 2.142 178.496 176.300 0.090 0.000 0.972 174 D CA 1.186 55.204 54.000 0.029 0.000 0.835 174 D CB -0.274 40.532 40.800 0.011 0.000 0.966 174 D HN 0.527 nan 8.370 nan 0.000 0.476 175 E N 0.053 120.331 120.200 0.131 0.000 2.118 175 E HA -0.167 4.218 4.350 0.059 0.000 0.195 175 E C 1.937 178.699 176.600 0.270 0.000 0.992 175 E CA 0.557 57.054 56.400 0.162 0.000 0.804 175 E CB -0.139 29.645 29.700 0.140 0.000 0.741 175 E HN 0.469 nan 8.360 nan 0.000 0.458 176 W N 2.361 123.754 121.300 0.155 0.000 2.381 176 W HA -0.174 4.516 4.660 0.050 0.000 0.301 176 W C 2.123 178.781 176.519 0.232 0.000 1.205 176 W CA 1.162 58.667 57.345 0.267 0.000 1.285 176 W CB -0.011 29.693 29.460 0.406 0.000 1.133 176 W HN -0.064 nan 8.180 nan 0.000 0.521 177 K N 0.560 121.027 120.400 0.111 0.000 2.063 177 K HA -0.230 4.125 4.320 0.059 0.000 0.208 177 K C 1.482 178.048 176.600 -0.058 0.000 1.048 177 K CA 2.255 58.527 56.287 -0.024 0.000 0.928 177 K CB -0.453 32.088 32.500 0.069 0.000 0.713 177 K HN -0.055 nan 8.250 nan 0.000 0.442 178 D N 0.107 120.519 120.400 0.020 0.000 2.117 178 D HA -0.145 4.530 4.640 0.059 0.000 0.198 178 D C 1.697 178.014 176.300 0.028 0.000 0.982 178 D CA 0.779 54.791 54.000 0.020 0.000 0.828 178 D CB -0.351 40.482 40.800 0.055 0.000 0.967 178 D HN 0.175 nan 8.370 nan 0.000 0.464 179 F N 1.657 121.543 119.950 -0.106 0.000 2.091 179 F HA -0.225 4.346 4.527 0.073 0.000 0.299 179 F C 2.230 177.884 175.800 -0.244 0.000 1.103 179 F CA 1.012 58.933 58.000 -0.131 0.000 1.228 179 F CB -0.372 38.588 39.000 -0.067 0.000 0.984 179 F HN -0.212 nan 8.300 nan 0.000 0.477 180 V N -0.035 119.637 119.914 -0.404 0.000 2.515 180 V HA -0.243 3.913 4.120 0.059 0.000 0.250 180 V C 2.568 178.482 176.094 -0.301 0.000 1.058 180 V CA 1.743 63.748 62.300 -0.491 0.000 1.064 180 V CB -0.989 30.470 31.823 -0.607 0.000 0.675 180 V HN 0.566 nan 8.190 nan 0.000 0.461 181 S N -0.226 115.348 115.700 -0.210 0.000 2.419 181 S HA -0.102 4.403 4.470 0.059 0.000 0.233 181 S C 1.783 176.297 174.600 -0.143 0.000 1.016 181 S CA 1.029 59.145 58.200 -0.141 0.000 0.974 181 S CB -0.277 62.868 63.200 -0.093 0.000 0.786 181 S HN 0.350 nan 8.310 nan 0.000 0.492 182 L N 1.345 122.460 121.223 -0.181 0.000 2.446 182 L HA 0.430 4.805 4.340 0.059 0.000 0.219 182 L C 0.451 177.186 176.870 -0.226 0.000 1.116 182 L CA 0.747 55.483 54.840 -0.173 0.000 0.844 182 L CB -0.942 41.029 42.059 -0.146 0.000 0.970 182 L HN 0.418 nan 8.230 nan 0.000 0.457 183 N N -0.870 117.646 118.700 -0.306 0.000 2.722 183 N HA 0.214 4.989 4.740 0.059 0.000 0.242 183 N C -2.233 173.137 175.510 -0.233 0.000 1.398 183 N CA -1.207 51.678 53.050 -0.275 0.000 0.755 183 N CB 1.211 39.474 38.487 -0.374 0.000 1.268 183 N HN -0.185 nan 8.380 nan 0.000 0.522 184 P HA -0.091 nan 4.420 nan 0.000 0.225 184 P C 1.162 178.406 177.300 -0.093 0.000 1.148 184 P CA 0.963 63.984 63.100 -0.131 0.000 0.779 184 P CB 0.213 31.856 31.700 -0.096 0.000 0.780 185 S N -1.029 114.624 115.700 -0.078 0.000 2.507 185 S HA -0.065 4.440 4.470 0.059 0.000 0.235 185 S C 1.747 176.345 174.600 -0.004 0.000 0.988 185 S CA 0.580 58.760 58.200 -0.034 0.000 0.944 185 S CB -1.532 61.653 63.200 -0.025 0.000 0.762 185 S HN 0.104 nan 8.310 nan 0.000 0.526 186 L N 1.066 122.270 121.223 -0.033 0.000 2.191 186 L HA 0.072 4.447 4.340 0.059 0.000 0.212 186 L C 1.898 178.856 176.870 0.147 0.000 1.103 186 L CA 1.177 56.053 54.840 0.060 0.000 0.769 186 L CB -0.654 41.395 42.059 -0.018 0.000 0.908 186 L HN 0.558 nan 8.230 nan 0.000 0.438 187 I N -3.950 116.659 120.570 0.064 0.000 3.736 187 I HA 0.106 4.311 4.170 0.059 0.000 0.338 187 I C 1.807 177.953 176.117 0.049 0.000 1.558 187 I CA -0.135 61.217 61.300 0.087 0.000 1.147 187 I CB -0.102 37.920 38.000 0.038 0.000 1.275 187 I HN 0.059 nan 8.210 nan 0.000 0.454 188 K N 1.921 122.358 120.400 0.060 0.000 2.063 188 K HA -0.196 4.159 4.320 0.059 0.000 0.208 188 K C 1.232 177.877 176.600 0.076 0.000 1.048 188 K CA 1.853 58.170 56.287 0.050 0.000 0.928 188 K CB -0.035 32.496 32.500 0.051 0.000 0.713 188 K HN 0.414 nan 8.250 nan 0.000 0.442 189 N N 0.520 119.291 118.700 0.118 0.000 2.443 189 N HA -0.111 4.664 4.740 0.059 0.000 0.184 189 N C 1.167 176.793 175.510 0.193 0.000 1.037 189 N CA 0.837 53.989 53.050 0.171 0.000 0.896 189 N CB -0.055 38.561 38.487 0.216 0.000 0.959 189 N HN 0.274 nan 8.380 nan 0.000 0.442 190 M N -0.041 119.585 119.600 0.043 0.000 2.618 190 M HA 0.096 4.611 4.480 0.059 0.000 0.240 190 M C -0.112 176.068 176.300 -0.199 0.000 1.123 190 M CA 0.462 55.625 55.300 -0.228 0.000 1.060 190 M CB -0.729 31.710 32.600 -0.268 0.000 1.535 190 M HN -0.222 nan 8.290 nan 0.000 0.507 191 T N 1.089 115.644 114.554 0.001 0.000 2.840 191 T HA 0.563 4.948 4.350 0.059 0.000 0.287 191 T C -0.208 174.521 174.700 0.048 0.000 0.991 191 T CA -0.423 61.677 62.100 0.000 0.000 0.964 191 T CB 1.941 70.783 68.868 -0.043 0.000 0.954 191 T HN 0.064 nan 8.240 nan 0.000 0.438 192 L N 5.942 127.164 121.223 -0.002 0.000 2.287 192 L HA 0.314 4.689 4.340 0.059 0.000 0.280 192 L C -1.455 175.198 176.870 -0.362 0.000 1.055 192 L CA -2.025 52.682 54.840 -0.222 0.000 0.863 192 L CB 1.244 43.086 42.059 -0.362 0.000 1.245 192 L HN 0.401 nan 8.230 nan 0.000 0.432 193 P HA -0.095 nan 4.420 nan 0.000 0.252 193 P C 0.097 177.421 177.300 0.040 0.000 1.265 193 P CA 0.681 63.759 63.100 -0.037 0.000 0.775 193 P CB -0.265 31.473 31.700 0.063 0.000 1.128 194 Y N -4.197 116.107 120.300 0.007 0.000 2.675 194 Y HA 0.416 5.001 4.550 0.058 0.000 0.248 194 Y C 1.358 177.299 175.900 0.069 0.000 1.161 194 Y CA -0.656 57.459 58.100 0.026 0.000 1.203 194 Y CB -0.937 37.544 38.460 0.034 0.000 1.262 194 Y HN -0.318 nan 8.280 nan 0.000 0.544 195 L N 0.788 121.902 121.223 -0.181 0.000 2.721 195 L HA -0.039 4.336 4.340 0.059 0.000 0.241 195 L C 1.580 178.574 176.870 0.208 0.000 1.168 195 L CA 1.156 56.047 54.840 0.084 0.000 0.866 195 L CB -0.153 42.008 42.059 0.170 0.000 0.996 195 L HN 0.351 nan 8.230 nan 0.000 0.451 196 K N -0.927 119.531 120.400 0.095 0.000 2.308 196 K HA 0.025 4.380 4.320 0.059 0.000 0.197 196 K C 0.581 177.272 176.600 0.152 0.000 1.049 196 K CA 0.323 56.685 56.287 0.124 0.000 0.991 196 K CB 0.435 32.951 32.500 0.027 0.000 0.836 196 K HN 0.111 nan 8.250 nan 0.000 0.500 197 D N 1.238 121.741 120.400 0.171 0.000 2.491 197 D HA 0.072 4.747 4.640 0.059 0.000 0.228 197 D C 1.314 177.716 176.300 0.170 0.000 1.183 197 D CA 0.114 54.208 54.000 0.157 0.000 0.827 197 D CB 0.346 41.233 40.800 0.144 0.000 0.989 197 D HN 0.291 nan 8.370 nan 0.000 0.494 198 I N -1.375 119.308 120.570 0.188 0.000 2.546 198 I HA -0.160 4.045 4.170 0.059 0.000 0.255 198 I C 1.896 178.089 176.117 0.127 0.000 1.163 198 I CA 0.591 61.994 61.300 0.173 0.000 1.457 198 I CB -0.330 37.775 38.000 0.176 0.000 1.092 198 I HN -0.157 nan 8.210 nan 0.000 0.434 199 N N 2.817 121.587 118.700 0.117 0.000 2.104 199 N HA -0.260 4.515 4.740 0.059 0.000 0.190 199 N C 1.832 177.387 175.510 0.075 0.000 1.024 199 N CA 1.695 54.800 53.050 0.091 0.000 0.853 199 N CB -0.706 37.833 38.487 0.086 0.000 1.008 199 N HN 0.535 nan 8.380 nan 0.000 0.424 200 R N 0.078 120.622 120.500 0.074 0.000 2.115 200 R HA 0.049 4.424 4.340 0.059 0.000 0.226 200 R C 1.232 177.562 176.300 0.050 0.000 1.100 200 R CA 0.395 56.529 56.100 0.056 0.000 0.980 200 R CB -0.602 29.729 30.300 0.052 0.000 0.875 200 R HN 0.220 nan 8.270 nan 0.000 0.445 201 T N 0.000 114.592 114.554 0.064 0.000 3.816 201 T HA 0.000 4.385 4.350 0.059 0.000 0.228 201 T CA 0.000 62.133 62.100 0.055 0.000 1.349 201 T CB 0.000 68.918 68.868 0.083 0.000 0.612 201 T HN 0.000 nan 8.240 nan 0.000 0.658