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 2ai7_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAIERISKAA HLIDMCDIIR EGNPSLRTVA EEVTFPLSDQ EIILGEKMMQ DATA SEQUENCE FLKHSQDPVM AEKMGLRGGV GLAAPQLDIS KRIIAVLVPN IXXXXXXXXE DATA SEQUENCE AYDLEAIMYN PKIVSHSVQD AALGEGXEGC LSVDRNVPGY VVRHARVTVD DATA SEQUENCE YFDKDGEKHR IKLKGYNSIV VQHEIDHING IMFYDRINEK DPFAVKDGLL DATA SEQUENCE ILE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.566 174.600 -0.056 0.000 1.055 1 S CA 0.000 58.176 58.200 -0.039 0.000 1.107 1 S CB 0.000 63.178 63.200 -0.036 0.000 0.593 2 A N 5.007 127.791 122.820 -0.060 0.000 1.849 2 A HA -0.043 4.266 4.320 -0.019 0.000 0.217 2 A C 1.977 179.500 177.584 -0.102 0.000 1.202 2 A CA 1.888 53.875 52.037 -0.082 0.000 0.629 2 A CB -1.095 17.862 19.000 -0.072 0.000 0.834 2 A HN 1.122 nan 8.150 nan 0.000 0.447 3 I N -0.855 119.668 120.570 -0.078 0.000 2.335 3 I HA -0.266 3.893 4.170 -0.019 0.000 0.251 3 I C 2.387 178.458 176.117 -0.076 0.000 1.129 3 I CA 2.248 63.504 61.300 -0.074 0.000 1.402 3 I CB -0.126 37.844 38.000 -0.050 0.000 1.069 3 I HN 0.524 nan 8.210 nan 0.000 0.424 4 E N 1.474 121.634 120.200 -0.067 0.000 2.031 4 E HA -0.288 4.051 4.350 -0.019 0.000 0.193 4 E C 2.243 178.798 176.600 -0.075 0.000 0.994 4 E CA 2.156 58.522 56.400 -0.056 0.000 0.800 4 E CB -0.194 29.481 29.700 -0.043 0.000 0.752 4 E HN 0.578 nan 8.360 nan 0.000 0.447 5 R N 0.146 120.581 120.500 -0.107 0.000 2.090 5 R HA 0.002 4.331 4.340 -0.019 0.000 0.228 5 R C 2.425 178.542 176.300 -0.305 0.000 1.110 5 R CA 1.641 57.654 56.100 -0.146 0.000 0.973 5 R CB -0.751 29.468 30.300 -0.135 0.000 0.869 5 R HN 0.209 nan 8.270 nan 0.000 0.440 6 I N 1.377 121.717 120.570 -0.382 0.000 2.394 6 I HA -0.163 3.996 4.170 -0.019 0.000 0.251 6 I C 1.573 177.588 176.117 -0.171 0.000 1.136 6 I CA 1.154 62.155 61.300 -0.499 0.000 1.425 6 I CB -0.122 37.700 38.000 -0.298 0.000 1.079 6 I HN 0.201 nan 8.210 nan 0.000 0.425 7 S N 0.206 115.851 115.700 -0.093 0.000 2.603 7 S HA 0.039 4.497 4.470 -0.019 0.000 0.220 7 S C 0.618 175.225 174.600 0.011 0.000 0.967 7 S CA 0.132 58.319 58.200 -0.020 0.000 0.920 7 S CB -0.224 62.964 63.200 -0.019 0.000 0.773 7 S HN 0.289 nan 8.310 nan 0.000 0.529 8 K N 1.306 121.715 120.400 0.014 0.000 2.448 8 K HA 0.201 4.510 4.320 -0.019 0.000 0.278 8 K C 1.357 178.004 176.600 0.078 0.000 1.009 8 K CA 0.100 56.415 56.287 0.046 0.000 0.995 8 K CB 0.417 32.953 32.500 0.059 0.000 0.917 8 K HN 0.136 nan 8.250 nan 0.000 0.481 9 A N 3.238 126.094 122.820 0.058 0.000 1.927 9 A HA -0.271 4.038 4.320 -0.019 0.000 0.220 9 A C 2.111 179.739 177.584 0.073 0.000 1.185 9 A CA 2.364 54.436 52.037 0.059 0.000 0.639 9 A CB -0.671 18.354 19.000 0.042 0.000 0.820 9 A HN 0.840 nan 8.150 nan 0.000 0.451 10 A N -1.928 120.937 122.820 0.075 0.000 2.119 10 A HA 0.015 4.324 4.320 -0.019 0.000 0.216 10 A C 1.260 178.891 177.584 0.080 0.000 1.152 10 A CA 0.335 52.412 52.037 0.066 0.000 0.708 10 A CB -0.566 18.464 19.000 0.051 0.000 0.805 10 A HN 0.663 nan 8.150 nan 0.000 0.460 11 H N 0.356 119.447 119.070 0.034 0.000 2.886 11 H HA 0.366 4.910 4.556 -0.019 0.000 0.329 11 H C -1.098 174.266 175.328 0.061 0.000 1.044 11 H CA 0.445 56.516 56.048 0.039 0.000 1.456 11 H CB 0.269 30.047 29.762 0.026 0.000 1.464 11 H HN 0.217 nan 8.280 nan 0.000 0.573 12 L N 7.367 128.355 121.223 -0.391 0.000 2.325 12 L HA 0.329 4.657 4.340 -0.019 0.000 0.281 12 L C 0.348 177.129 176.870 -0.149 0.000 1.004 12 L CA -0.675 54.109 54.840 -0.093 0.000 0.823 12 L CB 1.779 43.829 42.059 -0.016 0.000 1.236 12 L HN 0.490 nan 8.230 nan 0.000 0.415 13 I N 3.297 123.977 120.570 0.183 0.000 2.588 13 I HA 0.060 4.219 4.170 -0.019 0.000 0.283 13 I C -0.169 176.111 176.117 0.273 0.000 1.119 13 I CA 0.371 61.817 61.300 0.242 0.000 1.419 13 I CB 0.715 38.802 38.000 0.144 0.000 1.394 13 I HN 0.693 nan 8.210 nan 0.000 0.562 14 D N 4.827 125.328 120.400 0.170 0.000 2.652 14 D HA 0.266 4.895 4.640 -0.019 0.000 0.285 14 D C 0.409 176.778 176.300 0.115 0.000 1.173 14 D CA -0.711 53.420 54.000 0.218 0.000 0.981 14 D CB 0.500 41.377 40.800 0.129 0.000 1.440 14 D HN 0.161 nan 8.370 nan 0.000 0.485 15 M N -0.102 119.586 119.600 0.148 0.000 2.337 15 M HA -0.068 4.400 4.480 -0.019 0.000 0.261 15 M C 1.570 177.890 176.300 0.033 0.000 1.067 15 M CA 0.784 56.134 55.300 0.083 0.000 1.074 15 M CB -1.322 31.337 32.600 0.100 0.000 1.395 15 M HN 0.551 nan 8.290 nan 0.000 0.431 16 C N 0.520 119.845 119.300 0.041 0.000 2.472 16 C HA -0.075 4.373 4.460 -0.019 0.000 0.278 16 C C 1.929 176.931 174.990 0.019 0.000 1.447 16 C CA 0.341 59.378 59.018 0.032 0.000 1.773 16 C CB -0.984 26.781 27.740 0.042 0.000 1.793 16 C HN 0.495 nan 8.230 nan 0.000 0.544 17 D N 0.435 120.839 120.400 0.006 0.000 2.354 17 D HA 0.200 4.829 4.640 -0.019 0.000 0.209 17 D C 0.486 176.737 176.300 -0.083 0.000 1.015 17 D CA 0.495 54.480 54.000 -0.024 0.000 0.867 17 D CB 0.187 40.983 40.800 -0.006 0.000 0.933 17 D HN 0.442 nan 8.370 nan 0.000 0.520 18 I N 3.046 123.561 120.570 -0.092 0.000 2.312 18 I HA 0.171 4.330 4.170 -0.019 0.000 0.291 18 I C 0.835 176.918 176.117 -0.056 0.000 1.031 18 I CA -0.694 60.542 61.300 -0.108 0.000 1.293 18 I CB 0.993 38.917 38.000 -0.127 0.000 1.403 18 I HN -0.158 nan 8.210 nan 0.000 0.484 19 I N 4.622 125.156 120.570 -0.059 0.000 2.823 19 I HA 0.455 4.614 4.170 -0.019 0.000 0.290 19 I C 0.115 176.224 176.117 -0.012 0.000 1.091 19 I CA -0.592 60.689 61.300 -0.031 0.000 1.365 19 I CB 0.503 38.482 38.000 -0.034 0.000 1.427 19 I HN 0.485 nan 8.210 nan 0.000 0.583 20 R N 2.208 122.714 120.500 0.009 0.000 2.943 20 R HA 0.445 4.774 4.340 -0.019 0.000 0.246 20 R C -0.640 175.685 176.300 0.042 0.000 1.201 20 R CA -1.102 55.019 56.100 0.035 0.000 1.056 20 R CB 0.148 30.473 30.300 0.041 0.000 1.243 20 R HN 0.662 nan 8.270 nan 0.000 0.498 21 E N 0.212 120.453 120.200 0.068 0.000 2.481 21 E HA 0.176 4.514 4.350 -0.019 0.000 0.263 21 E C 0.622 177.246 176.600 0.040 0.000 0.992 21 E CA 1.194 57.637 56.400 0.071 0.000 0.938 21 E CB 0.111 29.864 29.700 0.088 0.000 0.933 21 E HN 0.807 nan 8.360 nan 0.000 0.453 22 G N 3.046 111.866 108.800 0.033 0.000 2.339 22 G HA2 -0.262 3.686 3.960 -0.019 0.000 0.209 22 G HA3 -0.262 3.686 3.960 -0.019 0.000 0.209 22 G C 0.255 175.163 174.900 0.012 0.000 1.015 22 G CA -0.151 44.959 45.100 0.018 0.000 0.635 22 G HN 0.554 nan 8.290 nan 0.000 0.499 23 N N 2.365 121.072 118.700 0.012 0.000 2.420 23 N HA 0.339 5.068 4.740 -0.019 0.000 0.262 23 N C -0.897 174.616 175.510 0.004 0.000 1.144 23 N CA -1.091 51.962 53.050 0.004 0.000 0.952 23 N CB 1.527 40.013 38.487 -0.002 0.000 1.081 23 N HN 0.083 nan 8.380 nan 0.000 0.480 24 P HA -0.125 nan 4.420 nan 0.000 0.217 24 P C 1.162 178.461 177.300 -0.001 0.000 1.148 24 P CA 1.133 64.233 63.100 0.001 0.000 0.834 24 P CB 0.327 32.026 31.700 -0.002 0.000 0.783 25 S N -0.651 115.046 115.700 -0.006 0.000 2.387 25 S HA -0.154 4.305 4.470 -0.019 0.000 0.230 25 S C 1.693 176.290 174.600 -0.005 0.000 1.035 25 S CA 1.106 59.300 58.200 -0.010 0.000 1.014 25 S CB -1.056 62.132 63.200 -0.021 0.000 0.836 25 S HN 0.200 nan 8.310 nan 0.000 0.466 26 L N -0.028 121.196 121.223 0.000 0.000 2.362 26 L HA 0.056 4.385 4.340 -0.019 0.000 0.219 26 L C 2.043 178.927 176.870 0.023 0.000 1.134 26 L CA 0.790 55.641 54.840 0.019 0.000 0.807 26 L CB -0.158 41.919 42.059 0.030 0.000 0.927 26 L HN 0.065 nan 8.230 nan 0.000 0.447 27 R N -1.038 119.468 120.500 0.009 0.000 2.468 27 R HA 0.163 4.491 4.340 -0.019 0.000 0.280 27 R C -0.063 176.237 176.300 -0.001 0.000 0.963 27 R CA 0.122 56.222 56.100 0.000 0.000 1.083 27 R CB 0.313 30.613 30.300 0.000 0.000 1.200 27 R HN 0.004 nan 8.270 nan 0.000 0.541 28 T N -0.265 114.290 114.554 0.002 0.000 2.902 28 T HA 0.347 4.686 4.350 -0.019 0.000 0.283 28 T C -0.430 174.273 174.700 0.005 0.000 1.009 28 T CA -0.528 61.573 62.100 0.002 0.000 1.051 28 T CB 2.216 71.084 68.868 -0.001 0.000 0.999 28 T HN -0.265 nan 8.240 nan 0.000 0.474 29 V N 2.879 122.796 119.914 0.006 0.000 2.427 29 V HA 0.439 4.548 4.120 -0.019 0.000 0.268 29 V C 0.850 176.952 176.094 0.013 0.000 1.046 29 V CA -0.898 61.409 62.300 0.011 0.000 0.970 29 V CB 0.257 32.087 31.823 0.012 0.000 1.001 29 V HN 1.102 nan 8.190 nan 0.000 0.476 30 A N 4.269 127.099 122.820 0.018 0.000 2.483 30 A HA 0.306 4.615 4.320 -0.019 0.000 0.238 30 A C 0.334 177.931 177.584 0.022 0.000 1.070 30 A CA -0.147 51.900 52.037 0.017 0.000 0.770 30 A CB 0.098 19.110 19.000 0.020 0.000 1.008 30 A HN 0.932 nan 8.150 nan 0.000 0.497 31 E N 1.560 121.769 120.200 0.015 0.000 2.313 31 E HA 0.226 4.565 4.350 -0.019 0.000 0.276 31 E C -0.207 176.408 176.600 0.025 0.000 1.031 31 E CA -0.268 56.141 56.400 0.016 0.000 0.857 31 E CB 0.469 30.171 29.700 0.004 0.000 1.040 31 E HN 0.670 nan 8.360 nan 0.000 0.408 32 E N 1.872 122.092 120.200 0.034 0.000 2.418 32 E HA 0.104 4.443 4.350 -0.019 0.000 0.261 32 E C -0.139 176.468 176.600 0.012 0.000 1.070 32 E CA -0.316 56.114 56.400 0.051 0.000 0.931 32 E CB 0.842 30.581 29.700 0.066 0.000 0.954 32 E HN 0.430 nan 8.360 nan 0.000 0.439 33 V N -0.655 119.259 119.914 -0.000 0.000 2.743 33 V HA 0.473 4.582 4.120 -0.019 0.000 0.301 33 V C 0.232 176.186 176.094 -0.234 0.000 1.057 33 V CA -0.752 61.471 62.300 -0.128 0.000 1.006 33 V CB 1.375 33.096 31.823 -0.171 0.000 1.024 33 V HN 0.801 nan 8.190 nan 0.000 0.473 34 T N 0.610 114.985 114.554 -0.299 0.000 2.925 34 T HA 0.758 5.097 4.350 -0.019 0.000 0.285 34 T C -0.818 173.594 174.700 -0.480 0.000 1.021 34 T CA -0.415 61.542 62.100 -0.238 0.000 1.042 34 T CB 1.320 70.121 68.868 -0.111 0.000 1.037 34 T HN 0.501 nan 8.240 nan 0.000 0.481 35 F N 1.810 121.673 119.950 -0.144 0.000 2.480 35 F HA 0.566 5.081 4.527 -0.020 0.000 0.329 35 F C -1.387 174.353 175.800 -0.100 0.000 1.091 35 F CA -2.008 55.905 58.000 -0.145 0.000 0.972 35 F CB 0.757 39.640 39.000 -0.196 0.000 1.150 35 F HN 0.561 nan 8.300 nan 0.000 0.467 36 P HA 0.254 nan 4.420 nan 0.000 0.272 36 P C -0.790 176.419 177.300 -0.152 0.000 1.223 36 P CA -0.330 62.787 63.100 0.029 0.000 0.784 36 P CB 0.942 32.654 31.700 0.019 0.000 0.923 37 L N 1.133 122.210 121.223 -0.244 0.000 2.452 37 L HA 0.152 4.481 4.340 -0.019 0.000 0.267 37 L C 1.440 178.202 176.870 -0.180 0.000 1.188 37 L CA -0.502 54.131 54.840 -0.344 0.000 0.821 37 L CB 0.315 42.099 42.059 -0.457 0.000 1.102 37 L HN 0.570 nan 8.230 nan 0.000 0.470 38 S N -0.470 115.139 115.700 -0.153 0.000 2.614 38 S HA 0.104 4.563 4.470 -0.019 0.000 0.265 38 S C 0.539 175.099 174.600 -0.067 0.000 1.303 38 S CA -0.786 57.361 58.200 -0.088 0.000 1.000 38 S CB 1.176 64.333 63.200 -0.072 0.000 0.935 38 S HN 0.583 nan 8.310 nan 0.000 0.551 39 D N 0.724 121.101 120.400 -0.039 0.000 2.144 39 D HA -0.110 4.519 4.640 -0.019 0.000 0.199 39 D C 2.025 178.318 176.300 -0.011 0.000 0.984 39 D CA 1.469 55.457 54.000 -0.021 0.000 0.834 39 D CB -0.299 40.495 40.800 -0.010 0.000 0.955 39 D HN 0.674 nan 8.370 nan 0.000 0.465 40 Q N 0.289 120.079 119.800 -0.016 0.000 2.124 40 Q HA -0.136 4.193 4.340 -0.019 0.000 0.202 40 Q C 1.961 177.966 176.000 0.008 0.000 0.977 40 Q CA 0.877 56.675 55.803 -0.007 0.000 0.850 40 Q CB -0.030 28.698 28.738 -0.018 0.000 0.901 40 Q HN 0.445 nan 8.270 nan 0.000 0.429 41 E N 0.348 120.547 120.200 -0.003 0.000 2.150 41 E HA -0.130 4.208 4.350 -0.019 0.000 0.193 41 E C 1.897 178.575 176.600 0.130 0.000 0.985 41 E CA 0.676 57.103 56.400 0.045 0.000 0.814 41 E CB 0.056 29.735 29.700 -0.034 0.000 0.752 41 E HN 0.350 nan 8.360 nan 0.000 0.466 42 I N 0.741 121.341 120.570 0.050 0.000 2.233 42 I HA -0.233 3.925 4.170 -0.019 0.000 0.243 42 I C 2.264 178.452 176.117 0.117 0.000 1.093 42 I CA 0.894 62.255 61.300 0.101 0.000 1.380 42 I CB -0.149 37.866 38.000 0.026 0.000 1.067 42 I HN 0.092 nan 8.210 nan 0.000 0.413 43 I N 0.352 120.961 120.570 0.066 0.000 2.208 43 I HA -0.307 3.852 4.170 -0.019 0.000 0.245 43 I C 2.557 178.707 176.117 0.055 0.000 1.097 43 I CA 1.175 62.507 61.300 0.054 0.000 1.363 43 I CB -0.326 37.695 38.000 0.034 0.000 1.051 43 I HN 0.249 nan 8.210 nan 0.000 0.413 44 L N 1.343 122.598 121.223 0.054 0.000 2.012 44 L HA -0.134 4.195 4.340 -0.019 0.000 0.210 44 L C 2.360 179.249 176.870 0.031 0.000 1.073 44 L CA 2.339 57.198 54.840 0.032 0.000 0.748 44 L CB -1.273 40.801 42.059 0.025 0.000 0.891 44 L HN 0.202 nan 8.230 nan 0.000 0.431 45 G N -1.156 107.690 108.800 0.077 0.000 2.446 45 G HA2 -0.264 3.684 3.960 -0.019 0.000 0.217 45 G HA3 -0.264 3.684 3.960 -0.019 0.000 0.217 45 G C 1.410 176.322 174.900 0.019 0.000 1.168 45 G CA 0.870 45.985 45.100 0.025 0.000 0.771 45 G HN 0.577 nan 8.290 nan 0.000 0.551 46 E N 0.342 120.573 120.200 0.052 0.000 2.077 46 E HA -0.096 4.242 4.350 -0.019 0.000 0.193 46 E C 2.561 179.170 176.600 0.014 0.000 0.989 46 E CA 0.766 57.184 56.400 0.030 0.000 0.800 46 E CB -0.031 29.695 29.700 0.043 0.000 0.746 46 E HN 0.192 nan 8.360 nan 0.000 0.452 47 K N 0.594 121.011 120.400 0.028 0.000 2.057 47 K HA -0.088 4.221 4.320 -0.019 0.000 0.207 47 K C 2.103 178.731 176.600 0.046 0.000 1.049 47 K CA 1.157 57.469 56.287 0.041 0.000 0.931 47 K CB -0.287 32.248 32.500 0.058 0.000 0.714 47 K HN 0.228 nan 8.250 nan 0.000 0.440 48 M N -0.043 119.571 119.600 0.023 0.000 2.086 48 M HA -0.181 4.287 4.480 -0.019 0.000 0.261 48 M C 2.382 178.722 176.300 0.065 0.000 1.067 48 M CA 1.544 56.863 55.300 0.032 0.000 1.116 48 M CB -0.350 32.231 32.600 -0.030 0.000 1.348 48 M HN 0.033 nan 8.290 nan 0.000 0.407 49 M N 0.453 120.049 119.600 -0.006 0.000 2.117 49 M HA -0.206 4.263 4.480 -0.019 0.000 0.262 49 M C 2.062 178.312 176.300 -0.084 0.000 1.065 49 M CA 1.885 57.153 55.300 -0.053 0.000 1.114 49 M CB -0.463 32.090 32.600 -0.077 0.000 1.361 49 M HN 0.121 nan 8.290 nan 0.000 0.408 50 Q N -0.554 119.189 119.800 -0.095 0.000 2.124 50 Q HA -0.186 4.142 4.340 -0.019 0.000 0.202 50 Q C 1.918 177.705 176.000 -0.355 0.000 0.977 50 Q CA 2.125 57.778 55.803 -0.250 0.000 0.850 50 Q CB -0.818 27.785 28.738 -0.226 0.000 0.901 50 Q HN 0.623 nan 8.270 nan 0.000 0.429 51 F N -0.083 119.734 119.950 -0.221 0.000 2.102 51 F HA -0.158 4.359 4.527 -0.016 0.000 0.298 51 F C 1.555 177.318 175.800 -0.062 0.000 1.105 51 F CA 1.430 59.368 58.000 -0.103 0.000 1.239 51 F CB -0.313 38.669 39.000 -0.031 0.000 0.991 51 F HN 0.116 nan 8.300 nan 0.000 0.474 52 L N 0.331 121.472 121.223 -0.138 0.000 2.012 52 L HA -0.264 4.065 4.340 -0.019 0.000 0.210 52 L C 2.529 179.261 176.870 -0.230 0.000 1.073 52 L CA 1.826 56.537 54.840 -0.214 0.000 0.748 52 L CB -0.789 41.228 42.059 -0.070 0.000 0.891 52 L HN 0.139 nan 8.230 nan 0.000 0.431 53 K N -0.896 119.395 120.400 -0.181 0.000 2.026 53 K HA -0.176 4.133 4.320 -0.019 0.000 0.208 53 K C 1.993 178.575 176.600 -0.031 0.000 1.048 53 K CA 1.460 57.695 56.287 -0.087 0.000 0.929 53 K CB -0.348 32.108 32.500 -0.074 0.000 0.713 53 K HN 0.477 nan 8.250 nan 0.000 0.439 54 H N 0.227 119.202 119.070 -0.158 0.000 2.319 54 H HA -0.117 4.427 4.556 -0.020 0.000 0.299 54 H C 2.516 177.707 175.328 -0.228 0.000 1.092 54 H CA 1.369 57.319 56.048 -0.164 0.000 1.302 54 H CB 0.024 29.693 29.762 -0.156 0.000 1.373 54 H HN 0.276 nan 8.280 nan 0.000 0.497 55 S N 0.594 116.123 115.700 -0.285 0.000 2.442 55 S HA -0.183 4.276 4.470 -0.019 0.000 0.236 55 S C 1.757 176.266 174.600 -0.152 0.000 1.007 55 S CA 1.187 59.194 58.200 -0.323 0.000 0.965 55 S CB -0.060 62.781 63.200 -0.599 0.000 0.773 55 S HN 0.482 nan 8.310 nan 0.000 0.504 56 Q N 0.487 120.228 119.800 -0.098 0.000 2.356 56 Q HA 0.235 4.563 4.340 -0.019 0.000 0.205 56 Q C -0.381 175.615 176.000 -0.005 0.000 0.901 56 Q CA 0.114 55.899 55.803 -0.029 0.000 0.938 56 Q CB 0.186 28.936 28.738 0.019 0.000 1.081 56 Q HN 0.670 nan 8.270 nan 0.000 0.517 57 D N 0.157 120.553 120.400 -0.007 0.000 2.249 57 D HA 0.091 4.719 4.640 -0.019 0.000 0.246 57 D C -1.876 174.413 176.300 -0.019 0.000 1.114 57 D CA -2.202 51.798 54.000 -0.000 0.000 0.854 57 D CB 1.558 42.368 40.800 0.016 0.000 1.132 57 D HN -0.216 nan 8.370 nan 0.000 0.461 58 P HA -0.238 nan 4.420 nan 0.000 0.214 58 P C 1.487 178.772 177.300 -0.025 0.000 1.169 58 P CA 0.701 63.790 63.100 -0.019 0.000 0.908 58 P CB 0.042 31.734 31.700 -0.014 0.000 0.791 59 V N -1.943 117.955 119.914 -0.027 0.000 2.343 59 V HA -0.256 3.853 4.120 -0.019 0.000 0.247 59 V C 2.120 178.182 176.094 -0.053 0.000 1.051 59 V CA 2.068 64.347 62.300 -0.034 0.000 1.036 59 V CB -1.069 30.735 31.823 -0.031 0.000 0.654 59 V HN -0.060 nan 8.190 nan 0.000 0.451 60 M N 0.920 120.480 119.600 -0.067 0.000 2.059 60 M HA 0.025 4.494 4.480 -0.019 0.000 0.259 60 M C 2.314 178.557 176.300 -0.095 0.000 1.072 60 M CA 2.508 57.738 55.300 -0.117 0.000 1.117 60 M CB -1.257 31.264 32.600 -0.132 0.000 1.320 60 M HN 0.457 nan 8.290 nan 0.000 0.408 61 A N -0.810 121.970 122.820 -0.067 0.000 1.940 61 A HA -0.204 4.104 4.320 -0.019 0.000 0.219 61 A C 2.203 179.765 177.584 -0.035 0.000 1.176 61 A CA 1.948 53.952 52.037 -0.055 0.000 0.631 61 A CB -0.770 18.200 19.000 -0.051 0.000 0.814 61 A HN 0.524 nan 8.150 nan 0.000 0.446 62 E N 0.161 120.341 120.200 -0.034 0.000 2.015 62 E HA -0.203 4.135 4.350 -0.019 0.000 0.191 62 E C 2.058 178.643 176.600 -0.025 0.000 0.991 62 E CA 1.712 58.098 56.400 -0.023 0.000 0.802 62 E CB -0.259 29.427 29.700 -0.022 0.000 0.759 62 E HN 0.491 nan 8.360 nan 0.000 0.447 63 K N 0.342 120.720 120.400 -0.038 0.000 2.063 63 K HA -0.057 4.252 4.320 -0.019 0.000 0.208 63 K C 2.036 178.615 176.600 -0.035 0.000 1.048 63 K CA 1.549 57.812 56.287 -0.040 0.000 0.928 63 K CB -0.236 32.230 32.500 -0.057 0.000 0.713 63 K HN 0.120 nan 8.250 nan 0.000 0.442 64 M N -0.663 118.912 119.600 -0.041 0.000 2.495 64 M HA 0.198 4.667 4.480 -0.019 0.000 0.237 64 M C 0.653 176.962 176.300 0.015 0.000 1.131 64 M CA 0.564 55.853 55.300 -0.018 0.000 1.032 64 M CB 0.447 33.031 32.600 -0.026 0.000 1.513 64 M HN 0.361 nan 8.290 nan 0.000 0.488 65 G N 1.928 110.733 108.800 0.008 0.000 2.305 65 G HA2 -0.229 3.720 3.960 -0.019 0.000 0.287 65 G HA3 -0.229 3.720 3.960 -0.019 0.000 0.287 65 G C -0.432 174.496 174.900 0.047 0.000 1.036 65 G CA -0.195 44.919 45.100 0.024 0.000 0.887 65 G HN 0.274 nan 8.290 nan 0.000 0.505 66 L N -0.060 121.186 121.223 0.038 0.000 2.350 66 L HA 0.509 4.837 4.340 -0.019 0.000 0.275 66 L C 1.180 178.072 176.870 0.037 0.000 1.099 66 L CA -0.505 54.370 54.840 0.058 0.000 0.808 66 L CB 1.087 43.134 42.059 -0.021 0.000 1.149 66 L HN 0.218 nan 8.230 nan 0.000 0.442 67 R N 1.209 121.760 120.500 0.085 0.000 2.357 67 R HA 0.402 4.730 4.340 -0.019 0.000 0.296 67 R C 0.067 176.382 176.300 0.024 0.000 1.052 67 R CA -0.429 55.709 56.100 0.063 0.000 0.988 67 R CB 1.074 31.433 30.300 0.097 0.000 1.025 67 R HN 0.862 nan 8.270 nan 0.000 0.469 68 G N 0.856 109.652 108.800 -0.007 0.000 2.380 68 G HA2 0.350 4.298 3.960 -0.019 0.000 0.242 68 G HA3 0.350 4.298 3.960 -0.019 0.000 0.242 68 G C -0.244 174.645 174.900 -0.019 0.000 1.298 68 G CA -0.127 44.950 45.100 -0.038 0.000 0.878 68 G HN 0.648 nan 8.290 nan 0.000 0.542 69 G N -0.788 107.986 108.800 -0.043 0.000 2.696 69 G HA2 0.576 4.525 3.960 -0.019 0.000 0.295 69 G HA3 0.576 4.525 3.960 -0.019 0.000 0.295 69 G C 0.193 175.078 174.900 -0.025 0.000 1.398 69 G CA 0.136 45.234 45.100 -0.003 0.000 0.920 69 G HN 1.389 nan 8.290 nan 0.000 0.492 70 V N -1.336 118.559 119.914 -0.033 0.000 3.477 70 V HA 0.721 4.830 4.120 -0.019 0.000 0.297 70 V C 0.656 176.722 176.094 -0.046 0.000 1.433 70 V CA 0.517 62.795 62.300 -0.036 0.000 1.052 70 V CB 0.227 32.033 31.823 -0.028 0.000 0.895 70 V HN 1.342 nan 8.190 nan 0.000 0.438 71 G N 0.181 108.961 108.800 -0.033 0.000 2.720 71 G HA2 0.670 4.618 3.960 -0.019 0.000 0.295 71 G HA3 0.670 4.618 3.960 -0.019 0.000 0.295 71 G C -2.299 172.620 174.900 0.032 0.000 1.437 71 G CA -0.623 44.464 45.100 -0.022 0.000 0.886 71 G HN 0.417 nan 8.290 nan 0.000 0.509 72 L N 0.419 121.660 121.223 0.029 0.000 2.545 72 L HA 0.875 5.203 4.340 -0.019 0.000 0.258 72 L C -0.651 176.204 176.870 -0.024 0.000 0.942 72 L CA -0.433 54.413 54.840 0.010 0.000 0.855 72 L CB 2.037 44.106 42.059 0.016 0.000 1.374 72 L HN 1.311 nan 8.230 nan 0.000 0.411 73 A N 2.850 125.631 122.820 -0.065 0.000 2.365 73 A HA 0.794 5.103 4.320 -0.019 0.000 0.318 73 A C 0.844 178.357 177.584 -0.118 0.000 1.091 73 A CA -0.046 51.952 52.037 -0.064 0.000 0.763 73 A CB 1.518 20.529 19.000 0.020 0.000 1.248 73 A HN 1.383 nan 8.150 nan 0.000 0.442 74 A N 2.790 125.556 122.820 -0.091 0.000 1.927 74 A HA -0.082 4.227 4.320 -0.019 0.000 0.220 74 A C -0.386 177.140 177.584 -0.096 0.000 1.185 74 A CA 2.488 54.471 52.037 -0.090 0.000 0.639 74 A CB -1.662 17.301 19.000 -0.062 0.000 0.820 74 A HN 0.597 nan 8.150 nan 0.000 0.451 75 P HA -0.190 nan 4.420 nan 0.000 0.216 75 P C 1.289 178.513 177.300 -0.127 0.000 1.150 75 P CA 1.520 64.569 63.100 -0.084 0.000 0.843 75 P CB -0.156 31.513 31.700 -0.052 0.000 0.787 76 Q N -1.190 118.488 119.800 -0.203 0.000 2.439 76 Q HA -0.062 4.267 4.340 -0.019 0.000 0.211 76 Q C 1.231 177.132 176.000 -0.165 0.000 0.978 76 Q CA 0.786 56.457 55.803 -0.220 0.000 0.897 76 Q CB -0.371 28.186 28.738 -0.301 0.000 0.956 76 Q HN 0.357 nan 8.270 nan 0.000 0.483 77 L N -0.195 120.939 121.223 -0.147 0.000 2.818 77 L HA 0.142 4.470 4.340 -0.019 0.000 0.243 77 L C -0.183 176.629 176.870 -0.096 0.000 1.185 77 L CA -0.260 54.502 54.840 -0.131 0.000 0.988 77 L CB 0.425 42.400 42.059 -0.140 0.000 1.292 77 L HN 0.070 nan 8.230 nan 0.000 0.519 78 D N 1.127 121.477 120.400 -0.083 0.000 2.981 78 D HA -0.207 4.421 4.640 -0.019 0.000 0.223 78 D C -0.240 176.026 176.300 -0.056 0.000 1.151 78 D CA 0.817 54.780 54.000 -0.061 0.000 0.827 78 D CB -0.929 39.839 40.800 -0.052 0.000 1.101 78 D HN 0.289 nan 8.370 nan 0.000 0.426 79 I N 0.634 121.167 120.570 -0.061 0.000 2.390 79 I HA 0.136 4.295 4.170 -0.019 0.000 0.283 79 I C 0.652 176.745 176.117 -0.039 0.000 1.016 79 I CA -0.574 60.696 61.300 -0.050 0.000 1.151 79 I CB 1.761 39.728 38.000 -0.055 0.000 1.293 79 I HN -0.098 nan 8.210 nan 0.000 0.458 80 S N 6.825 122.509 115.700 -0.028 0.000 4.069 80 S HA 0.237 4.695 4.470 -0.019 0.000 0.192 80 S C -0.046 174.548 174.600 -0.009 0.000 1.441 80 S CA -0.186 58.004 58.200 -0.017 0.000 0.994 80 S CB -0.670 62.522 63.200 -0.013 0.000 1.456 80 S HN 0.448 nan 8.310 nan 0.000 0.458 81 K N 1.363 121.758 120.400 -0.008 0.000 2.375 81 K HA 0.386 4.695 4.320 -0.019 0.000 0.249 81 K C -0.434 176.175 176.600 0.014 0.000 0.942 81 K CA -0.858 55.432 56.287 0.005 0.000 0.806 81 K CB 1.540 34.044 32.500 0.007 0.000 1.227 81 K HN 0.208 nan 8.250 nan 0.000 0.430 82 R N 2.693 123.216 120.500 0.039 0.000 3.268 82 R HA 0.259 4.588 4.340 -0.019 0.000 0.217 82 R C -0.432 175.891 176.300 0.039 0.000 1.568 82 R CA 0.230 56.362 56.100 0.053 0.000 1.322 82 R CB -0.637 29.716 30.300 0.088 0.000 1.280 82 R HN 0.367 nan 8.270 nan 0.000 0.667 83 I N 3.663 124.213 120.570 -0.033 0.000 2.569 83 I HA 0.458 4.616 4.170 -0.019 0.000 0.290 83 I C -0.202 175.821 176.117 -0.156 0.000 1.088 83 I CA -1.080 60.120 61.300 -0.167 0.000 1.047 83 I CB 1.957 39.847 38.000 -0.183 0.000 1.237 83 I HN 0.349 nan 8.210 nan 0.000 0.421 84 I N 2.475 122.922 120.570 -0.206 0.000 2.994 84 I HA 0.985 5.143 4.170 -0.019 0.000 0.306 84 I C -1.126 174.880 176.117 -0.185 0.000 1.195 84 I CA -0.721 60.493 61.300 -0.142 0.000 1.001 84 I CB 2.397 40.352 38.000 -0.075 0.000 1.244 84 I HN 0.539 nan 8.210 nan 0.000 0.437 85 A N 3.981 126.724 122.820 -0.127 0.000 2.371 85 A HA 0.855 5.164 4.320 -0.019 0.000 0.311 85 A C -0.754 176.770 177.584 -0.101 0.000 1.068 85 A CA -0.567 51.393 52.037 -0.129 0.000 0.744 85 A CB 1.719 20.663 19.000 -0.092 0.000 1.239 85 A HN 1.376 nan 8.150 nan 0.000 0.435 86 V N 0.124 119.960 119.914 -0.129 0.000 2.709 86 V HA 0.865 4.974 4.120 -0.019 0.000 0.308 86 V C -1.105 174.905 176.094 -0.141 0.000 1.062 86 V CA -0.752 61.483 62.300 -0.109 0.000 0.901 86 V CB 1.423 33.186 31.823 -0.101 0.000 1.003 86 V HN 1.068 nan 8.190 nan 0.000 0.425 87 L N 5.166 126.311 121.223 -0.130 0.000 2.514 87 L HA 0.637 4.965 4.340 -0.019 0.000 0.257 87 L C -0.962 175.871 176.870 -0.060 0.000 1.101 87 L CA 0.027 54.742 54.840 -0.208 0.000 0.911 87 L CB 1.534 43.408 42.059 -0.308 0.000 1.162 87 L HN 0.660 nan 8.230 nan 0.000 0.477 88 V N 6.099 126.024 119.914 0.019 0.000 2.333 88 V HA 0.483 4.591 4.120 -0.019 0.000 0.274 88 V C -2.030 174.188 176.094 0.206 0.000 1.028 88 V CA -1.537 60.824 62.300 0.102 0.000 0.851 88 V CB 1.214 33.089 31.823 0.085 0.000 1.000 88 V HN 0.555 nan 8.190 nan 0.000 0.456 89 P HA 0.179 nan 4.420 nan 0.000 0.275 89 P C -0.402 176.939 177.300 0.068 0.000 1.228 89 P CA -0.328 62.878 63.100 0.176 0.000 0.786 89 P CB 0.562 32.329 31.700 0.112 0.000 0.927 90 N N 1.717 120.417 118.700 0.000 0.000 2.530 90 N HA 0.286 5.015 4.740 -0.019 0.000 0.277 90 N C 0.048 175.538 175.510 -0.033 0.000 1.168 90 N CA -0.012 53.025 53.050 -0.022 0.000 0.979 90 N CB 0.375 38.839 38.487 -0.040 0.000 1.141 90 N HN 0.195 nan 8.380 nan 0.000 0.459 101 A N -0.605 122.106 122.820 -0.183 0.000 2.016 101 A HA 0.150 4.459 4.320 -0.019 0.000 0.217 101 A C -0.120 177.131 177.584 -0.555 0.000 1.162 101 A CA 1.206 52.989 52.037 -0.422 0.000 0.662 101 A CB -0.334 18.287 19.000 -0.631 0.000 0.812 101 A HN 0.318 nan 8.150 nan 0.000 0.450 102 Y N -2.021 118.275 120.300 -0.007 0.000 2.485 102 Y HA 0.400 4.948 4.550 -0.003 0.000 0.345 102 Y C 0.884 176.779 175.900 -0.008 0.000 0.998 102 Y CA -0.908 57.188 58.100 -0.008 0.000 1.059 102 Y CB 1.354 39.808 38.460 -0.009 0.000 1.234 102 Y HN 0.117 nan 8.280 nan 0.000 0.461 103 D N 0.928 121.424 120.400 0.161 0.000 2.213 103 D HA -0.008 4.621 4.640 -0.019 0.000 0.205 103 D C -0.745 175.603 176.300 0.081 0.000 0.961 103 D CA 1.117 55.167 54.000 0.082 0.000 0.853 103 D CB 0.384 41.215 40.800 0.052 0.000 0.967 103 D HN 0.336 nan 8.370 nan 0.000 0.496 104 L N 0.374 121.652 121.223 0.093 0.000 2.614 104 L HA 0.400 4.729 4.340 -0.019 0.000 0.264 104 L C -1.818 175.036 176.870 -0.027 0.000 0.940 104 L CA -0.447 54.413 54.840 0.034 0.000 0.903 104 L CB 2.002 44.070 42.059 0.016 0.000 1.306 104 L HN -0.103 nan 8.230 nan 0.000 0.410 105 E N 4.540 124.704 120.200 -0.061 0.000 2.244 105 E HA 0.841 5.180 4.350 -0.019 0.000 0.260 105 E C -1.797 174.727 176.600 -0.126 0.000 0.884 105 E CA -0.477 55.827 56.400 -0.160 0.000 0.777 105 E CB 1.635 31.212 29.700 -0.205 0.000 1.197 105 E HN 0.918 nan 8.360 nan 0.000 0.416 106 A N 4.705 127.428 122.820 -0.162 0.000 2.594 106 A HA 0.541 4.850 4.320 -0.019 0.000 0.296 106 A C -1.517 175.939 177.584 -0.214 0.000 1.061 106 A CA -0.696 51.230 52.037 -0.185 0.000 0.689 106 A CB 1.064 19.900 19.000 -0.274 0.000 1.280 106 A HN 0.607 nan 8.150 nan 0.000 0.406 107 I N 2.229 122.691 120.570 -0.180 0.000 2.354 107 I HA 0.380 4.539 4.170 -0.019 0.000 0.286 107 I C -0.394 175.571 176.117 -0.254 0.000 1.007 107 I CA -0.026 61.156 61.300 -0.197 0.000 1.167 107 I CB 1.446 39.399 38.000 -0.078 0.000 1.320 107 I HN 0.614 nan 8.210 nan 0.000 0.458 108 M N 6.338 125.710 119.600 -0.380 0.000 2.294 108 M HA 0.443 4.912 4.480 -0.019 0.000 0.335 108 M C -1.368 174.803 176.300 -0.215 0.000 1.079 108 M CA -0.560 54.557 55.300 -0.304 0.000 0.982 108 M CB 1.560 33.876 32.600 -0.474 0.000 1.651 108 M HN 0.301 nan 8.290 nan 0.000 0.437 109 Y N 2.137 122.622 120.300 0.309 0.000 2.341 109 Y HA 0.293 4.832 4.550 -0.019 0.000 0.337 109 Y C 0.422 176.590 175.900 0.445 0.000 1.014 109 Y CA -0.573 57.730 58.100 0.338 0.000 1.111 109 Y CB 1.042 39.761 38.460 0.430 0.000 1.194 109 Y HN 0.741 nan 8.280 nan 0.000 0.462 110 N N 1.397 120.347 118.700 0.417 0.000 2.725 110 N HA -0.151 4.578 4.740 -0.019 0.000 0.251 110 N C -2.852 172.877 175.510 0.366 0.000 1.031 110 N CA 0.258 53.531 53.050 0.372 0.000 0.720 110 N CB -1.162 37.589 38.487 0.440 0.000 0.930 110 N HN 0.389 nan 8.380 nan 0.000 0.543 111 P HA 0.158 nan 4.420 nan 0.000 0.271 111 P C -0.108 177.302 177.300 0.183 0.000 1.216 111 P CA 0.372 63.613 63.100 0.235 0.000 0.776 111 P CB 1.153 32.924 31.700 0.119 0.000 0.881 112 K N 3.022 123.526 120.400 0.173 0.000 2.525 112 K HA 0.405 4.714 4.320 -0.019 0.000 0.254 112 K C -0.897 175.771 176.600 0.112 0.000 0.934 112 K CA -0.821 55.546 56.287 0.133 0.000 0.802 112 K CB 1.688 34.269 32.500 0.136 0.000 1.295 112 K HN 0.344 nan 8.250 nan 0.000 0.433 113 I N 5.292 125.923 120.570 0.101 0.000 2.379 113 I HA 0.037 4.196 4.170 -0.019 0.000 0.290 113 I C 1.317 177.480 176.117 0.076 0.000 1.063 113 I CA -0.353 61.003 61.300 0.094 0.000 1.351 113 I CB 1.257 39.323 38.000 0.110 0.000 1.410 113 I HN 0.517 nan 8.210 nan 0.000 0.505 114 V N 1.780 121.726 119.914 0.053 0.000 3.660 114 V HA 0.272 4.381 4.120 -0.019 0.000 0.276 114 V C 0.547 176.636 176.094 -0.008 0.000 1.317 114 V CA 0.138 62.454 62.300 0.026 0.000 1.097 114 V CB 0.321 32.154 31.823 0.016 0.000 0.863 114 V HN 0.666 nan 8.190 nan 0.000 0.438 115 S N 0.349 116.041 115.700 -0.014 0.000 2.542 115 S HA 0.664 5.122 4.470 -0.019 0.000 0.276 115 S C -1.223 173.333 174.600 -0.073 0.000 1.148 115 S CA -0.301 57.843 58.200 -0.094 0.000 0.886 115 S CB 1.418 64.569 63.200 -0.082 0.000 1.109 115 S HN 1.043 nan 8.310 nan 0.000 0.458 116 H N -0.261 118.720 119.070 -0.149 0.000 3.016 116 H HA 0.778 5.322 4.556 -0.019 0.000 0.362 116 H C -0.342 174.900 175.328 -0.144 0.000 1.233 116 H CA -0.478 55.444 56.048 -0.211 0.000 1.124 116 H CB 0.742 30.152 29.762 -0.587 0.000 1.850 116 H HN 0.558 nan 8.280 nan 0.000 0.549 117 S N 0.459 116.216 115.700 0.096 0.000 2.614 117 S HA 0.179 4.638 4.470 -0.019 0.000 0.265 117 S C 0.898 175.612 174.600 0.190 0.000 1.303 117 S CA -0.243 58.009 58.200 0.086 0.000 1.000 117 S CB 1.275 64.527 63.200 0.087 0.000 0.935 117 S HN 0.507 nan 8.310 nan 0.000 0.551 118 V N 0.865 120.842 119.914 0.106 0.000 2.379 118 V HA -0.054 4.054 4.120 -0.019 0.000 0.245 118 V C 1.671 177.840 176.094 0.125 0.000 1.044 118 V CA 1.479 63.853 62.300 0.122 0.000 1.036 118 V CB -0.953 30.907 31.823 0.062 0.000 0.664 118 V HN 0.926 nan 8.190 nan 0.000 0.453 119 Q N 0.686 120.542 119.800 0.093 0.000 2.349 119 Q HA 0.007 4.335 4.340 -0.019 0.000 0.287 119 Q C -0.680 175.377 176.000 0.094 0.000 1.044 119 Q CA 0.318 56.165 55.803 0.074 0.000 0.918 119 Q CB 0.478 29.248 28.738 0.054 0.000 1.242 119 Q HN 0.480 nan 8.270 nan 0.000 0.405 120 D N 0.523 120.959 120.400 0.059 0.000 2.442 120 D HA 0.764 5.393 4.640 -0.019 0.000 0.254 120 D C -1.163 175.144 176.300 0.012 0.000 1.069 120 D CA -0.338 53.685 54.000 0.039 0.000 1.017 120 D CB 1.720 42.521 40.800 0.003 0.000 1.172 120 D HN 0.641 nan 8.370 nan 0.000 0.561 121 A N -0.625 122.189 122.820 -0.009 0.000 2.610 121 A HA 0.799 5.108 4.320 -0.019 0.000 0.291 121 A C -1.839 175.718 177.584 -0.045 0.000 1.086 121 A CA -0.321 51.703 52.037 -0.022 0.000 0.677 121 A CB 1.793 20.802 19.000 0.015 0.000 1.278 121 A HN 0.670 nan 8.150 nan 0.000 0.414 122 A N 0.306 123.086 122.820 -0.067 0.000 2.594 122 A HA 0.634 4.943 4.320 -0.019 0.000 0.296 122 A C -1.178 176.370 177.584 -0.060 0.000 1.061 122 A CA -0.529 51.473 52.037 -0.058 0.000 0.689 122 A CB 0.517 19.482 19.000 -0.059 0.000 1.280 122 A HN 1.104 nan 8.150 nan 0.000 0.406 123 L N 1.960 123.158 121.223 -0.042 0.000 2.453 123 L HA 0.288 4.617 4.340 -0.019 0.000 0.272 123 L C 1.808 178.725 176.870 0.079 0.000 1.182 123 L CA 0.339 55.139 54.840 -0.066 0.000 0.858 123 L CB 0.768 42.734 42.059 -0.154 0.000 1.120 123 L HN 1.063 nan 8.230 nan 0.000 0.474 124 G N 2.081 110.933 108.800 0.087 0.000 2.448 124 G HA2 -0.240 3.708 3.960 -0.019 0.000 0.219 124 G HA3 -0.240 3.708 3.960 -0.019 0.000 0.219 124 G C 1.200 176.282 174.900 0.304 0.000 1.127 124 G CA 0.808 46.058 45.100 0.250 0.000 0.766 124 G HN 0.902 nan 8.290 nan 0.000 0.552 125 E N -0.383 119.902 120.200 0.143 0.000 2.481 125 E HA 0.396 4.734 4.350 -0.019 0.000 0.195 125 E C 1.252 177.907 176.600 0.093 0.000 1.047 125 E CA 0.341 56.804 56.400 0.104 0.000 0.867 125 E CB -0.102 29.613 29.700 0.026 0.000 0.858 125 E HN 0.569 nan 8.360 nan 0.000 0.513 129 G N -0.247 108.167 108.800 -0.644 0.000 2.730 129 G HA2 0.661 4.610 3.960 -0.019 0.000 0.289 129 G HA3 0.661 4.610 3.960 -0.019 0.000 0.289 129 G C -1.469 173.288 174.900 -0.239 0.000 1.341 129 G CA -0.493 44.336 45.100 -0.451 0.000 0.932 129 G HN 0.506 nan 8.290 nan 0.000 0.481 130 C N 0.868 120.242 119.300 0.123 0.000 2.701 130 C HA 0.462 4.911 4.460 -0.019 0.000 0.336 130 C C 1.573 176.706 174.990 0.237 0.000 1.123 130 C CA -0.650 58.555 59.018 0.312 0.000 1.326 130 C CB 0.240 28.345 27.740 0.609 0.000 1.833 130 C HN 0.753 nan 8.230 nan 0.000 0.473 131 L N 3.104 124.438 121.223 0.185 0.000 2.261 131 L HA -0.060 4.268 4.340 -0.019 0.000 0.216 131 L C 2.111 179.050 176.870 0.116 0.000 1.114 131 L CA 1.464 56.384 54.840 0.133 0.000 0.777 131 L CB -0.240 41.885 42.059 0.110 0.000 0.910 131 L HN 0.778 nan 8.230 nan 0.000 0.440 132 S N -1.261 114.524 115.700 0.141 0.000 2.575 132 S HA 0.145 4.604 4.470 -0.019 0.000 0.215 132 S C 0.347 175.040 174.600 0.155 0.000 0.966 132 S CA -0.107 58.158 58.200 0.108 0.000 0.911 132 S CB 0.401 63.644 63.200 0.072 0.000 0.780 132 S HN 0.022 nan 8.310 nan 0.000 0.514 133 V N 2.879 122.922 119.914 0.214 0.000 2.376 133 V HA 0.292 4.400 4.120 -0.019 0.000 0.287 133 V C -0.805 175.399 176.094 0.183 0.000 1.015 133 V CA -0.858 61.584 62.300 0.237 0.000 0.834 133 V CB 1.569 33.635 31.823 0.405 0.000 1.001 133 V HN 0.172 nan 8.190 nan 0.000 0.428 134 D N 7.165 127.640 120.400 0.125 0.000 2.631 134 D HA 0.354 4.983 4.640 -0.019 0.000 0.227 134 D C 0.362 176.711 176.300 0.082 0.000 1.146 134 D CA 0.089 54.145 54.000 0.093 0.000 1.009 134 D CB 0.384 41.224 40.800 0.066 0.000 1.057 134 D HN 0.748 nan 8.370 nan 0.000 0.509 135 R N -0.763 119.800 120.500 0.106 0.000 3.231 135 R HA 0.188 4.517 4.340 -0.019 0.000 0.279 135 R C -1.786 174.590 176.300 0.128 0.000 0.990 135 R CA -0.874 55.278 56.100 0.087 0.000 0.879 135 R CB 0.461 30.794 30.300 0.055 0.000 1.289 135 R HN -0.228 nan 8.270 nan 0.000 0.529 136 N N 0.808 119.569 118.700 0.102 0.000 2.426 136 N HA 0.347 5.075 4.740 -0.019 0.000 0.275 136 N C -1.025 174.568 175.510 0.139 0.000 1.019 136 N CA -0.496 52.629 53.050 0.124 0.000 0.941 136 N CB 2.165 40.701 38.487 0.082 0.000 1.123 136 N HN 0.359 nan 8.380 nan 0.000 0.486 137 V N 4.824 124.877 119.914 0.232 0.000 2.284 137 V HA 0.266 4.375 4.120 -0.019 0.000 0.274 137 V C -1.747 174.467 176.094 0.200 0.000 1.023 137 V CA -1.403 61.023 62.300 0.210 0.000 0.808 137 V CB 1.068 33.056 31.823 0.276 0.000 1.035 137 V HN 0.552 nan 8.190 nan 0.000 0.445 138 P HA 0.493 nan 4.420 nan 0.000 0.270 138 P C 0.154 177.372 177.300 -0.137 0.000 1.223 138 P CA 0.566 63.741 63.100 0.125 0.000 0.785 138 P CB 1.355 33.213 31.700 0.263 0.000 0.923 139 G N 0.240 108.681 108.800 -0.598 0.000 2.375 139 G HA2 0.092 4.041 3.960 -0.019 0.000 0.663 139 G HA3 0.092 4.041 3.960 -0.019 0.000 0.663 139 G C -1.899 172.582 174.900 -0.698 0.000 1.391 139 G CA -0.983 43.421 45.100 -1.160 0.000 0.949 139 G HN 0.276 nan 8.290 nan 0.000 0.646 140 Y N -0.049 119.937 120.300 -0.524 0.000 2.365 140 Y HA 0.450 4.988 4.550 -0.019 0.000 0.340 140 Y C 1.068 176.894 175.900 -0.123 0.000 1.016 140 Y CA -0.887 57.082 58.100 -0.219 0.000 1.196 140 Y CB 1.543 39.918 38.460 -0.143 0.000 1.167 140 Y HN 0.375 nan 8.280 nan 0.000 0.509 141 V N 5.683 125.656 119.914 0.098 0.000 2.356 141 V HA 0.096 4.205 4.120 -0.019 0.000 0.258 141 V C 0.050 176.154 176.094 0.017 0.000 1.065 141 V CA -0.810 61.529 62.300 0.064 0.000 0.935 141 V CB 0.090 31.966 31.823 0.088 0.000 1.061 141 V HN 0.488 nan 8.190 nan 0.000 0.484 142 V N 7.618 127.526 119.914 -0.009 0.000 2.479 142 V HA 0.307 4.416 4.120 -0.019 0.000 0.281 142 V C 0.619 176.643 176.094 -0.117 0.000 1.031 142 V CA 0.151 62.420 62.300 -0.051 0.000 1.038 142 V CB -0.031 31.764 31.823 -0.048 0.000 0.981 142 V HN 0.843 nan 8.190 nan 0.000 0.478 143 R N 2.596 123.019 120.500 -0.129 0.000 2.885 143 R HA 0.533 4.861 4.340 -0.019 0.000 0.260 143 R C -0.913 175.272 176.300 -0.191 0.000 1.107 143 R CA -1.142 54.824 56.100 -0.222 0.000 0.978 143 R CB 1.277 31.502 30.300 -0.125 0.000 1.227 143 R HN 0.661 nan 8.270 nan 0.000 0.473 144 H N 0.311 119.351 119.070 -0.050 0.000 2.803 144 H HA 0.107 4.651 4.556 -0.019 0.000 0.330 144 H C 0.768 176.106 175.328 0.017 0.000 1.057 144 H CA 0.311 56.343 56.048 -0.027 0.000 1.458 144 H CB 1.442 31.181 29.762 -0.039 0.000 1.470 144 H HN 0.829 nan 8.280 nan 0.000 0.560 145 A N 4.728 127.640 122.820 0.152 0.000 1.877 145 A HA -0.096 4.213 4.320 -0.019 0.000 0.216 145 A C 1.093 178.743 177.584 0.110 0.000 1.186 145 A CA 1.168 53.266 52.037 0.101 0.000 0.620 145 A CB 0.125 19.172 19.000 0.078 0.000 0.822 145 A HN 0.638 nan 8.150 nan 0.000 0.443 146 R N -1.628 118.948 120.500 0.125 0.000 2.686 146 R HA 0.539 4.867 4.340 -0.019 0.000 0.283 146 R C -1.490 174.878 176.300 0.113 0.000 0.978 146 R CA -0.223 55.937 56.100 0.101 0.000 0.897 146 R CB 2.627 32.968 30.300 0.068 0.000 1.192 146 R HN 0.311 nan 8.270 nan 0.000 0.457 147 V N -1.648 118.323 119.914 0.095 0.000 3.049 147 V HA 0.653 4.762 4.120 -0.019 0.000 0.309 147 V C -0.731 175.403 176.094 0.066 0.000 1.148 147 V CA -0.711 61.643 62.300 0.090 0.000 0.990 147 V CB 2.304 34.198 31.823 0.118 0.000 1.039 147 V HN 0.666 nan 8.190 nan 0.000 0.430 148 T N 2.873 117.458 114.554 0.052 0.000 2.770 148 T HA 0.701 5.039 4.350 -0.019 0.000 0.283 148 T C -0.458 174.279 174.700 0.061 0.000 0.988 148 T CA -0.342 61.784 62.100 0.044 0.000 0.957 148 T CB 1.307 70.184 68.868 0.015 0.000 0.930 148 T HN 0.775 nan 8.240 nan 0.000 0.443 149 V N 3.559 123.524 119.914 0.086 0.000 2.495 149 V HA 0.458 4.567 4.120 -0.019 0.000 0.298 149 V C -0.526 175.647 176.094 0.131 0.000 1.031 149 V CA -0.970 61.402 62.300 0.119 0.000 0.871 149 V CB 2.059 33.971 31.823 0.149 0.000 0.988 149 V HN 0.767 nan 8.190 nan 0.000 0.432 150 D N 3.145 123.607 120.400 0.103 0.000 2.163 150 D HA 0.698 5.326 4.640 -0.019 0.000 0.248 150 D C -0.817 175.558 176.300 0.125 0.000 1.035 150 D CA 0.238 54.245 54.000 0.010 0.000 0.872 150 D CB 1.811 42.586 40.800 -0.041 0.000 1.183 150 D HN 0.609 nan 8.370 nan 0.000 0.445 151 Y N -0.817 119.421 120.300 -0.104 0.000 2.713 151 Y HA 0.651 5.190 4.550 -0.020 0.000 0.335 151 Y C -2.072 173.737 175.900 -0.152 0.000 1.222 151 Y CA -1.448 56.657 58.100 0.008 0.000 1.061 151 Y CB 0.611 39.130 38.460 0.098 0.000 1.314 151 Y HN 0.135 nan 8.280 nan 0.000 0.453 152 F N 1.832 122.040 119.950 0.430 0.000 2.508 152 F HA 0.465 4.981 4.527 -0.019 0.000 0.325 152 F C -0.091 176.091 175.800 0.636 0.000 1.090 152 F CA -0.631 57.554 58.000 0.308 0.000 0.945 152 F CB 1.579 40.622 39.000 0.072 0.000 1.156 152 F HN 0.694 nan 8.300 nan 0.000 0.463 153 D N 0.639 121.436 120.400 0.661 0.000 2.451 153 D HA 0.183 4.812 4.640 -0.019 0.000 0.259 153 D C 0.947 177.546 176.300 0.499 0.000 1.201 153 D CA -0.697 53.676 54.000 0.622 0.000 1.028 153 D CB 0.479 41.554 40.800 0.457 0.000 1.095 153 D HN 0.605 nan 8.370 nan 0.000 0.539 154 K N -0.751 119.875 120.400 0.377 0.000 2.281 154 K HA -0.180 4.128 4.320 -0.019 0.000 0.203 154 K C 0.101 176.761 176.600 0.100 0.000 1.046 154 K CA 1.327 57.683 56.287 0.116 0.000 0.938 154 K CB -0.282 32.317 32.500 0.164 0.000 0.737 154 K HN 0.299 nan 8.250 nan 0.000 0.458 155 D N 0.327 120.829 120.400 0.169 0.000 2.339 155 D HA 0.058 4.687 4.640 -0.019 0.000 0.217 155 D C 0.926 177.315 176.300 0.148 0.000 1.050 155 D CA 0.884 54.963 54.000 0.132 0.000 0.856 155 D CB 0.709 41.575 40.800 0.111 0.000 0.922 155 D HN 0.557 nan 8.370 nan 0.000 0.518 156 G N 1.400 110.333 108.800 0.220 0.000 2.159 156 G HA2 -0.253 3.696 3.960 -0.019 0.000 0.256 156 G HA3 -0.253 3.696 3.960 -0.019 0.000 0.256 156 G C 0.079 174.999 174.900 0.032 0.000 0.977 156 G CA -0.211 44.904 45.100 0.025 0.000 0.652 156 G HN 0.297 nan 8.290 nan 0.000 0.531 157 E N 0.490 120.747 120.200 0.095 0.000 2.313 157 E HA 0.305 4.643 4.350 -0.019 0.000 0.276 157 E C 0.274 176.750 176.600 -0.207 0.000 1.031 157 E CA -0.429 55.943 56.400 -0.048 0.000 0.857 157 E CB 1.460 31.106 29.700 -0.090 0.000 1.040 157 E HN 0.363 nan 8.360 nan 0.000 0.408 158 K N 2.986 123.117 120.400 -0.448 0.000 2.249 158 K HA 0.135 4.444 4.320 -0.019 0.000 0.280 158 K C -0.678 175.407 176.600 -0.859 0.000 1.033 158 K CA -0.262 55.513 56.287 -0.853 0.000 0.946 158 K CB 0.581 32.628 32.500 -0.756 0.000 1.005 158 K HN 0.499 nan 8.250 nan 0.000 0.469 159 H N 2.911 121.513 119.070 -0.780 0.000 2.637 159 H HA 0.282 4.827 4.556 -0.018 0.000 0.363 159 H C -0.832 174.169 175.328 -0.546 0.000 1.131 159 H CA -0.799 54.832 56.048 -0.694 0.000 1.183 159 H CB 2.069 31.154 29.762 -1.129 0.000 1.637 159 H HN 0.506 nan 8.280 nan 0.000 0.531 160 R N 3.718 124.105 120.500 -0.188 0.000 2.473 160 R HA 0.423 4.752 4.340 -0.019 0.000 0.303 160 R C -1.017 175.279 176.300 -0.006 0.000 1.002 160 R CA -0.477 55.567 56.100 -0.093 0.000 0.884 160 R CB 0.548 30.789 30.300 -0.098 0.000 1.173 160 R HN 0.669 nan 8.270 nan 0.000 0.464 161 I N -0.382 120.224 120.570 0.060 0.000 2.892 161 I HA 0.596 4.754 4.170 -0.019 0.000 0.306 161 I C -1.155 175.004 176.117 0.070 0.000 1.078 161 I CA -1.210 60.140 61.300 0.083 0.000 1.032 161 I CB 2.534 40.624 38.000 0.150 0.000 1.229 161 I HN 0.404 nan 8.210 nan 0.000 0.435 162 K N 4.960 125.393 120.400 0.055 0.000 2.323 162 K HA 0.702 5.011 4.320 -0.019 0.000 0.259 162 K C -1.345 175.286 176.600 0.052 0.000 0.947 162 K CA -0.552 55.764 56.287 0.047 0.000 0.819 162 K CB 2.372 34.891 32.500 0.031 0.000 1.109 162 K HN 0.522 nan 8.250 nan 0.000 0.429 163 L N 3.138 124.396 121.223 0.058 0.000 2.333 163 L HA 0.589 4.918 4.340 -0.019 0.000 0.269 163 L C -0.248 176.659 176.870 0.062 0.000 1.010 163 L CA -0.878 53.998 54.840 0.060 0.000 0.818 163 L CB 1.799 43.898 42.059 0.066 0.000 1.306 163 L HN 0.669 nan 8.230 nan 0.000 0.430 164 K N 0.013 120.448 120.400 0.060 0.000 2.466 164 K HA 0.804 5.113 4.320 -0.019 0.000 0.277 164 K C 0.227 176.875 176.600 0.080 0.000 1.039 164 K CA -0.325 56.000 56.287 0.064 0.000 0.904 164 K CB 1.426 33.953 32.500 0.044 0.000 1.506 164 K HN 0.608 nan 8.250 nan 0.000 0.441 165 G N 0.559 109.416 108.800 0.095 0.000 2.614 165 G HA2 -0.374 3.575 3.960 -0.019 0.000 0.303 165 G HA3 -0.374 3.575 3.960 -0.019 0.000 0.303 165 G C 0.616 175.693 174.900 0.294 0.000 1.270 165 G CA 0.856 46.053 45.100 0.162 0.000 0.988 165 G HN 0.764 nan 8.290 nan 0.000 0.551 166 Y N 0.817 121.124 120.300 0.012 0.000 2.200 166 Y HA -0.171 4.369 4.550 -0.017 0.000 0.290 166 Y C 3.231 179.136 175.900 0.008 0.000 1.137 166 Y CA 0.974 59.079 58.100 0.008 0.000 1.163 166 Y CB -0.270 38.193 38.460 0.005 0.000 0.988 166 Y HN 0.367 nan 8.280 nan 0.000 0.518 167 N N 0.046 118.854 118.700 0.180 0.000 2.104 167 N HA -0.202 4.527 4.740 -0.019 0.000 0.190 167 N C 2.007 177.565 175.510 0.080 0.000 1.024 167 N CA 1.512 54.621 53.050 0.099 0.000 0.853 167 N CB -0.721 37.807 38.487 0.068 0.000 1.008 167 N HN 0.191 nan 8.380 nan 0.000 0.424 168 S N 0.609 116.364 115.700 0.092 0.000 2.370 168 S HA -0.053 4.406 4.470 -0.019 0.000 0.226 168 S C 1.906 176.551 174.600 0.074 0.000 1.033 168 S CA 0.620 58.870 58.200 0.084 0.000 1.011 168 S CB -0.103 63.153 63.200 0.093 0.000 0.852 168 S HN 0.108 nan 8.310 nan 0.000 0.457 169 I N 1.600 122.211 120.570 0.069 0.000 2.179 169 I HA -0.094 4.064 4.170 -0.019 0.000 0.242 169 I C 2.501 178.642 176.117 0.040 0.000 1.088 169 I CA 1.004 62.327 61.300 0.037 0.000 1.357 169 I CB -1.679 36.318 38.000 -0.005 0.000 1.051 169 I HN 0.215 nan 8.210 nan 0.000 0.409 170 V N 0.682 120.611 119.914 0.026 0.000 2.287 170 V HA -0.237 3.871 4.120 -0.019 0.000 0.248 170 V C 2.699 178.814 176.094 0.035 0.000 1.053 170 V CA 1.414 63.715 62.300 0.002 0.000 1.027 170 V CB -0.605 31.209 31.823 -0.013 0.000 0.646 170 V HN 0.194 nan 8.190 nan 0.000 0.447 171 V N -0.537 119.398 119.914 0.035 0.000 2.407 171 V HA -0.309 3.800 4.120 -0.019 0.000 0.248 171 V C 2.438 178.565 176.094 0.055 0.000 1.055 171 V CA 1.969 64.287 62.300 0.031 0.000 1.049 171 V CB -0.721 31.115 31.823 0.022 0.000 0.662 171 V HN 0.591 nan 8.190 nan 0.000 0.455 172 Q N -0.797 119.041 119.800 0.063 0.000 2.119 172 Q HA -0.244 4.084 4.340 -0.019 0.000 0.201 172 Q C 2.190 178.212 176.000 0.036 0.000 0.972 172 Q CA 1.973 57.806 55.803 0.049 0.000 0.847 172 Q CB -0.282 28.477 28.738 0.035 0.000 0.903 172 Q HN 0.835 nan 8.270 nan 0.000 0.433 173 H N 0.519 119.557 119.070 -0.054 0.000 2.321 173 H HA -0.125 4.420 4.556 -0.018 0.000 0.300 173 H C 1.766 177.031 175.328 -0.105 0.000 1.087 173 H CA 1.483 57.472 56.048 -0.098 0.000 1.319 173 H CB 0.446 30.165 29.762 -0.072 0.000 1.379 173 H HN 0.113 nan 8.280 nan 0.000 0.501 174 E N 0.569 120.901 120.200 0.221 0.000 2.072 174 E HA -0.116 4.223 4.350 -0.019 0.000 0.191 174 E C 2.497 179.166 176.600 0.116 0.000 0.985 174 E CA 0.841 57.372 56.400 0.218 0.000 0.801 174 E CB -0.170 29.608 29.700 0.130 0.000 0.750 174 E HN 0.630 nan 8.360 nan 0.000 0.452 175 I N 1.500 122.106 120.570 0.059 0.000 2.361 175 I HA -0.246 3.913 4.170 -0.019 0.000 0.251 175 I C 1.782 177.905 176.117 0.010 0.000 1.133 175 I CA 1.020 62.346 61.300 0.043 0.000 1.413 175 I CB -0.180 37.847 38.000 0.046 0.000 1.073 175 I HN -0.042 nan 8.210 nan 0.000 0.424 176 D N 0.009 120.373 120.400 -0.060 0.000 2.144 176 D HA -0.196 4.432 4.640 -0.019 0.000 0.199 176 D C 2.120 178.349 176.300 -0.119 0.000 0.984 176 D CA 1.221 55.137 54.000 -0.140 0.000 0.834 176 D CB -0.264 40.367 40.800 -0.281 0.000 0.955 176 D HN 0.341 nan 8.370 nan 0.000 0.465 177 H N 0.534 119.569 119.070 -0.058 0.000 2.319 177 H HA -0.081 4.463 4.556 -0.019 0.000 0.299 177 H C 2.214 177.524 175.328 -0.031 0.000 1.092 177 H CA 1.077 57.097 56.048 -0.046 0.000 1.302 177 H CB -0.413 29.346 29.762 -0.006 0.000 1.373 177 H HN 0.345 nan 8.280 nan 0.000 0.497 178 I N -1.613 119.026 120.570 0.115 0.000 3.334 178 I HA -0.045 4.113 4.170 -0.019 0.000 0.282 178 I C 0.504 176.645 176.117 0.040 0.000 1.313 178 I CA 1.039 62.377 61.300 0.063 0.000 1.396 178 I CB -0.066 37.967 38.000 0.055 0.000 1.054 178 I HN -0.061 nan 8.210 nan 0.000 0.495 179 N N 1.541 120.256 118.700 0.024 0.000 2.204 179 N HA 0.182 4.910 4.740 -0.019 0.000 0.219 179 N C 1.131 176.636 175.510 -0.010 0.000 1.151 179 N CA 0.751 53.805 53.050 0.006 0.000 0.867 179 N CB 1.115 39.601 38.487 -0.002 0.000 1.043 179 N HN 0.542 nan 8.380 nan 0.000 0.516 180 G N 1.279 110.079 108.800 -0.001 0.000 2.198 180 G HA2 -0.270 3.678 3.960 -0.019 0.000 0.260 180 G HA3 -0.270 3.678 3.960 -0.019 0.000 0.260 180 G C -0.075 174.791 174.900 -0.057 0.000 1.025 180 G CA 0.121 45.214 45.100 -0.012 0.000 0.769 180 G HN 0.331 nan 8.290 nan 0.000 0.507 181 I N 0.370 120.877 120.570 -0.106 0.000 2.493 181 I HA 0.543 4.702 4.170 -0.019 0.000 0.298 181 I C 0.364 176.280 176.117 -0.334 0.000 0.998 181 I CA -1.097 60.088 61.300 -0.192 0.000 1.137 181 I CB 1.536 39.428 38.000 -0.180 0.000 1.310 181 I HN -0.059 nan 8.210 nan 0.000 0.445 182 M N 4.643 123.971 119.600 -0.454 0.000 2.537 182 M HA 0.272 4.741 4.480 -0.019 0.000 0.324 182 M C 0.688 176.518 176.300 -0.785 0.000 1.187 182 M CA -0.734 54.120 55.300 -0.743 0.000 0.993 182 M CB 1.248 33.141 32.600 -1.178 0.000 1.666 182 M HN 0.637 nan 8.290 nan 0.000 0.461 183 F N 1.762 121.279 119.950 -0.722 0.000 2.154 183 F HA -0.260 4.256 4.527 -0.017 0.000 0.301 183 F C 1.678 177.305 175.800 -0.288 0.000 1.087 183 F CA 1.531 59.252 58.000 -0.465 0.000 1.274 183 F CB -1.512 37.308 39.000 -0.300 0.000 1.009 183 F HN 0.629 nan 8.300 nan 0.000 0.485 184 Y N -0.271 119.504 120.300 -0.876 0.000 2.632 184 Y HA 0.127 4.666 4.550 -0.019 0.000 0.301 184 Y C 1.138 176.878 175.900 -0.267 0.000 1.172 184 Y CA -0.003 57.784 58.100 -0.522 0.000 1.328 184 Y CB -1.732 36.313 38.460 -0.692 0.000 1.016 184 Y HN 0.070 nan 8.280 nan 0.000 0.529 185 D N 0.955 121.224 120.400 -0.218 0.000 2.317 185 D HA -0.037 4.592 4.640 -0.019 0.000 0.211 185 D C 1.329 177.581 176.300 -0.080 0.000 0.966 185 D CA 0.820 54.757 54.000 -0.106 0.000 0.876 185 D CB -0.089 40.604 40.800 -0.178 0.000 0.927 185 D HN 0.490 nan 8.370 nan 0.000 0.519 186 R N -0.167 120.284 120.500 -0.082 0.000 2.468 186 R HA 0.327 4.656 4.340 -0.019 0.000 0.280 186 R C 0.220 176.505 176.300 -0.024 0.000 0.963 186 R CA -0.146 55.917 56.100 -0.061 0.000 1.083 186 R CB 0.955 31.204 30.300 -0.085 0.000 1.200 186 R HN 0.106 nan 8.270 nan 0.000 0.541 187 I N 1.325 121.890 120.570 -0.007 0.000 2.428 187 I HA 0.064 4.223 4.170 -0.019 0.000 0.296 187 I C 0.333 176.432 176.117 -0.030 0.000 0.985 187 I CA -0.830 60.461 61.300 -0.016 0.000 1.260 187 I CB 1.069 39.061 38.000 -0.013 0.000 1.389 187 I HN 0.023 nan 8.210 nan 0.000 0.484 188 N N 5.858 124.537 118.700 -0.036 0.000 2.427 188 N HA -0.036 4.692 4.740 -0.019 0.000 0.269 188 N C 0.892 176.384 175.510 -0.030 0.000 1.235 188 N CA 0.440 53.476 53.050 -0.022 0.000 0.934 188 N CB 0.805 39.290 38.487 -0.003 0.000 1.121 188 N HN 0.606 nan 8.380 nan 0.000 0.480 189 E N 3.439 123.626 120.200 -0.022 0.000 2.033 189 E HA -0.252 4.086 4.350 -0.019 0.000 0.199 189 E C 1.051 177.643 176.600 -0.013 0.000 1.011 189 E CA 1.715 58.102 56.400 -0.022 0.000 0.815 189 E CB 0.122 29.811 29.700 -0.018 0.000 0.755 189 E HN 0.534 nan 8.360 nan 0.000 0.451 190 K N 0.788 121.186 120.400 -0.003 0.000 1.977 190 K HA -0.114 4.194 4.320 -0.019 0.000 0.218 190 K C 1.046 177.655 176.600 0.016 0.000 1.051 190 K CA 1.234 57.525 56.287 0.007 0.000 0.953 190 K CB -0.153 32.354 32.500 0.012 0.000 0.727 190 K HN 0.008 nan 8.250 nan 0.000 0.445 191 D N -0.872 119.541 120.400 0.022 0.000 2.464 191 D HA 0.195 4.824 4.640 -0.019 0.000 0.243 191 D C -2.212 174.097 176.300 0.016 0.000 1.104 191 D CA -2.325 51.702 54.000 0.044 0.000 0.883 191 D CB 1.248 42.089 40.800 0.068 0.000 1.050 191 D HN -0.182 nan 8.370 nan 0.000 0.524 192 P HA -0.073 nan 4.420 nan 0.000 0.218 192 P C 0.390 177.366 177.300 -0.541 0.000 1.146 192 P CA 1.021 63.967 63.100 -0.256 0.000 0.813 192 P CB 0.058 31.600 31.700 -0.262 0.000 0.778 193 F N -1.828 118.049 119.950 -0.121 0.000 2.772 193 F HA 0.402 4.917 4.527 -0.020 0.000 0.302 193 F C 0.996 176.916 175.800 0.200 0.000 1.136 193 F CA -0.835 57.045 58.000 -0.199 0.000 1.322 193 F CB -0.390 38.410 39.000 -0.334 0.000 0.967 193 F HN -0.234 nan 8.300 nan 0.000 0.513 194 A N 0.860 123.839 122.820 0.265 0.000 2.440 194 A HA 0.504 4.812 4.320 -0.019 0.000 0.251 194 A C 0.161 177.884 177.584 0.232 0.000 1.089 194 A CA -0.307 51.858 52.037 0.214 0.000 0.779 194 A CB 0.186 19.258 19.000 0.120 0.000 1.022 194 A HN 0.265 nan 8.150 nan 0.000 0.492 195 V N 1.300 121.310 119.914 0.159 0.000 2.259 195 V HA 0.423 4.532 4.120 -0.019 0.000 0.267 195 V C 0.081 176.200 176.094 0.042 0.000 1.051 195 V CA -0.838 61.507 62.300 0.074 0.000 0.830 195 V CB -0.136 31.718 31.823 0.051 0.000 1.080 195 V HN 0.891 nan 8.190 nan 0.000 0.467 196 K N 2.638 123.057 120.400 0.032 0.000 2.230 196 K HA 0.145 4.453 4.320 -0.019 0.000 0.253 196 K C 0.146 176.754 176.600 0.013 0.000 1.008 196 K CA -0.347 55.954 56.287 0.024 0.000 0.910 196 K CB 0.642 33.155 32.500 0.021 0.000 0.994 196 K HN 0.879 nan 8.250 nan 0.000 0.495 197 D N 0.351 120.760 120.400 0.016 0.000 2.458 197 D HA 0.139 4.768 4.640 -0.019 0.000 0.243 197 D C 0.647 176.954 176.300 0.012 0.000 1.146 197 D CA 1.835 55.843 54.000 0.014 0.000 0.877 197 D CB 0.371 41.181 40.800 0.016 0.000 1.176 197 D HN 0.674 nan 8.370 nan 0.000 0.461 198 G N 2.600 111.406 108.800 0.010 0.000 2.159 198 G HA2 -0.246 3.703 3.960 -0.019 0.000 0.256 198 G HA3 -0.246 3.703 3.960 -0.019 0.000 0.256 198 G C -0.018 174.886 174.900 0.006 0.000 0.977 198 G CA 0.209 45.317 45.100 0.013 0.000 0.652 198 G HN 0.574 nan 8.290 nan 0.000 0.531 199 L N 0.968 122.185 121.223 -0.010 0.000 2.264 199 L HA 0.818 5.147 4.340 -0.019 0.000 0.289 199 L C -0.033 176.805 176.870 -0.052 0.000 1.044 199 L CA -1.323 53.496 54.840 -0.035 0.000 0.807 199 L CB 1.269 43.296 42.059 -0.055 0.000 1.192 199 L HN 0.178 nan 8.230 nan 0.000 0.425 200 L N 6.851 128.047 121.223 -0.045 0.000 2.255 200 L HA 0.464 4.793 4.340 -0.019 0.000 0.289 200 L C -0.645 176.179 176.870 -0.076 0.000 1.046 200 L CA -0.066 54.749 54.840 -0.041 0.000 0.816 200 L CB 0.495 42.552 42.059 -0.004 0.000 1.197 200 L HN 0.415 nan 8.230 nan 0.000 0.427 201 I N 6.521 127.025 120.570 -0.111 0.000 2.396 201 I HA 0.145 4.304 4.170 -0.019 0.000 0.289 201 I C 0.041 176.132 176.117 -0.042 0.000 1.056 201 I CA -0.178 61.028 61.300 -0.157 0.000 1.365 201 I CB 0.689 38.554 38.000 -0.225 0.000 1.407 201 I HN 0.494 nan 8.210 nan 0.000 0.509 202 L N 7.432 128.651 121.223 -0.006 0.000 2.281 202 L HA 0.485 4.814 4.340 -0.019 0.000 0.285 202 L C 0.348 177.287 176.870 0.115 0.000 1.074 202 L CA -0.010 54.887 54.840 0.095 0.000 0.817 202 L CB 0.594 42.746 42.059 0.154 0.000 1.168 202 L HN 0.656 nan 8.230 nan 0.000 0.434 203 E N 0.000 120.291 120.200 0.152 0.000 2.725 203 E HA 0.000 4.339 4.350 -0.019 0.000 0.291 203 E CA 0.000 56.486 56.400 0.144 0.000 0.976 203 E CB 0.000 29.760 29.700 0.100 0.000 0.812 203 E HN 0.000 nan 8.360 nan 0.000 0.440