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 3msy_1_F DATA FIRST_RESID 28 DATA SEQUENCE IPXVAPLARE FRGSHXXXTH RATIVTRVHT DAGIIGEAYT GDEHETXFDI DATA SEQUENCE DRIIHEELAP TLIGQDAXAI ERLWDSGYKV TFDILRDRRL GLVALAAVNT DATA SEQUENCE AIWDAVGKAL KXPLWKLWGG YRNELPXIAI GGYYGEPLGS IADEXHNYQE DATA SEQUENCE LGLAGVKFKV GGLSAAEDAA RITAAREAAG DDFIICIDAN QGYKPAVAVD DATA SEQUENCE LSRRIADLNI RWFEEPVEWH NDKRSXRDVR YQGSVPVCAG QTEFSASGCR DATA SEQUENCE DLXETGAIDV CNFDSSWSGG PTAWLRTAAI ATSYDVQXGH HEEPQVSTHL DATA SEQUENCE LASQPHGTIA ECFHPDRDPF WWNXITNRPK LNNGTLTLSD RPGLGWDLNW DATA SEQUENCE DYID 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 28 I HA 0.000 nan 4.170 nan 0.000 0.288 28 I C 0.000 176.116 176.117 -0.001 0.000 1.063 28 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 28 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 32 A N 0.641 123.552 122.820 0.152 0.000 2.565 32 A HA 0.895 5.216 4.320 0.002 0.000 0.298 32 A C -3.568 174.138 177.584 0.203 0.000 1.062 32 A CA -0.828 51.321 52.037 0.187 0.000 0.723 32 A CB 1.839 20.965 19.000 0.210 0.000 1.282 32 A HN 0.211 nan 8.150 nan 0.000 0.400 33 P HA 0.643 nan 4.420 nan 0.000 0.306 33 P C -0.865 176.568 177.300 0.222 0.000 1.415 33 P CA -0.481 62.683 63.100 0.106 0.000 0.959 33 P CB 1.326 33.052 31.700 0.044 0.000 1.003 34 L N 1.228 122.585 121.223 0.224 0.000 2.298 34 L HA 1.060 5.401 4.340 0.002 0.000 0.268 34 L C -0.942 176.095 176.870 0.279 0.000 1.010 34 L CA -0.976 54.055 54.840 0.318 0.000 0.812 34 L CB 1.725 43.969 42.059 0.309 0.000 1.331 34 L HN 0.373 nan 8.230 nan 0.000 0.450 35 A N 1.171 124.185 122.820 0.324 0.000 2.488 35 A HA 0.799 5.120 4.320 0.002 0.000 0.295 35 A C -1.117 176.635 177.584 0.279 0.000 1.045 35 A CA -0.599 51.603 52.037 0.275 0.000 0.703 35 A CB 1.439 20.593 19.000 0.256 0.000 1.271 35 A HN 0.736 nan 8.150 nan 0.000 0.400 36 R N 1.042 121.714 120.500 0.286 0.000 2.514 36 R HA 0.649 4.990 4.340 0.002 0.000 0.301 36 R C -0.985 175.525 176.300 0.350 0.000 0.962 36 R CA -0.234 56.045 56.100 0.299 0.000 0.882 36 R CB 1.137 31.640 30.300 0.339 0.000 1.143 36 R HN 0.704 nan 8.270 nan 0.000 0.452 37 E N 2.673 123.031 120.200 0.264 0.000 2.216 37 E HA 0.361 4.712 4.350 0.002 0.000 0.279 37 E C -0.956 175.812 176.600 0.281 0.000 0.997 37 E CA -0.087 56.465 56.400 0.253 0.000 0.817 37 E CB 0.689 30.450 29.700 0.102 0.000 1.096 37 E HN 0.264 nan 8.360 nan 0.000 0.393 38 F N 1.357 121.291 119.950 -0.027 0.000 2.594 38 F HA 0.671 5.198 4.527 0.001 0.000 0.335 38 F C 0.111 175.936 175.800 0.042 0.000 1.058 38 F CA -0.850 57.137 58.000 -0.022 0.000 0.981 38 F CB 1.502 40.447 39.000 -0.092 0.000 1.289 38 F HN 0.150 nan 8.300 nan 0.000 0.490 39 R N -0.254 120.396 120.500 0.250 0.000 2.764 39 R HA 0.562 4.903 4.340 0.002 0.000 0.250 39 R C -1.160 175.155 176.300 0.024 0.000 1.122 39 R CA -0.802 55.331 56.100 0.056 0.000 1.022 39 R CB 1.911 32.154 30.300 -0.096 0.000 1.266 39 R HN 0.938 nan 8.270 nan 0.000 0.454 40 G N 0.557 109.344 108.800 -0.022 0.000 2.690 40 G HA2 0.572 4.533 3.960 0.002 0.000 0.291 40 G HA3 0.572 4.533 3.960 0.002 0.000 0.291 40 G C -0.837 173.934 174.900 -0.214 0.000 1.403 40 G CA -0.463 44.623 45.100 -0.022 0.000 0.864 40 G HN 0.526 nan 8.290 nan 0.000 0.480 41 S N -0.709 114.891 115.700 -0.166 0.000 2.786 41 S HA 0.855 5.326 4.470 0.002 0.000 0.307 41 S C -0.473 173.984 174.600 -0.238 0.000 1.121 41 S CA -0.816 57.254 58.200 -0.217 0.000 0.975 41 S CB 1.701 64.888 63.200 -0.021 0.000 1.220 41 S HN 0.739 nan 8.310 nan 0.000 0.550 47 H N 0.070 119.028 119.070 -0.186 0.000 2.865 47 H HA 0.835 5.391 4.556 0.001 0.000 0.372 47 H C -0.939 174.264 175.328 -0.209 0.000 1.173 47 H CA -1.344 54.476 56.048 -0.380 0.000 1.147 47 H CB 1.590 31.240 29.762 -0.188 0.000 1.805 47 H HN -0.069 nan 8.280 nan 0.000 0.553 48 R N 1.192 121.598 120.500 -0.158 0.000 2.480 48 R HA 0.704 5.045 4.340 0.002 0.000 0.306 48 R C -1.274 174.764 176.300 -0.437 0.000 0.958 48 R CA -0.590 55.300 56.100 -0.351 0.000 0.861 48 R CB 1.769 31.744 30.300 -0.542 0.000 1.171 48 R HN 0.756 nan 8.270 nan 0.000 0.445 49 A N 1.231 123.840 122.820 -0.352 0.000 2.485 49 A HA 0.868 5.189 4.320 0.002 0.000 0.292 49 A C -0.737 176.936 177.584 0.148 0.000 1.147 49 A CA -0.555 51.465 52.037 -0.027 0.000 0.750 49 A CB 2.318 21.221 19.000 -0.161 0.000 1.331 49 A HN 0.560 nan 8.150 nan 0.000 0.419 50 T N -0.624 114.102 114.554 0.287 0.000 2.770 50 T HA 0.471 4.822 4.350 0.002 0.000 0.323 50 T C -2.024 172.704 174.700 0.047 0.000 1.683 50 T CA -0.364 61.844 62.100 0.180 0.000 1.024 50 T CB 0.572 69.641 68.868 0.336 0.000 1.557 50 T HN 0.618 nan 8.240 nan 0.000 0.494 51 I N 2.817 123.400 120.570 0.021 0.000 2.420 51 I HA 0.394 4.565 4.170 0.002 0.000 0.282 51 I C -0.121 176.013 176.117 0.029 0.000 1.019 51 I CA -0.932 60.388 61.300 0.033 0.000 1.130 51 I CB 1.843 39.865 38.000 0.036 0.000 1.262 51 I HN 0.318 nan 8.210 nan 0.000 0.454 52 V N 5.584 125.502 119.914 0.008 0.000 2.479 52 V HA 0.134 4.255 4.120 0.002 0.000 0.281 52 V C 0.491 176.663 176.094 0.130 0.000 1.031 52 V CA 0.355 62.687 62.300 0.053 0.000 1.038 52 V CB 0.874 32.734 31.823 0.062 0.000 0.981 52 V HN 0.684 nan 8.190 nan 0.000 0.478 53 T N 7.130 121.752 114.554 0.113 0.000 2.792 53 T HA 0.597 4.948 4.350 0.002 0.000 0.280 53 T C -0.223 174.528 174.700 0.085 0.000 0.990 53 T CA -0.632 61.525 62.100 0.095 0.000 0.960 53 T CB 0.876 69.782 68.868 0.064 0.000 0.939 53 T HN 0.646 nan 8.240 nan 0.000 0.439 54 R N 1.383 121.916 120.500 0.054 0.000 2.686 54 R HA 0.731 5.072 4.340 0.002 0.000 0.286 54 R C -1.012 175.168 176.300 -0.200 0.000 0.969 54 R CA -1.106 54.961 56.100 -0.055 0.000 0.898 54 R CB 2.052 32.323 30.300 -0.049 0.000 1.183 54 R HN 0.490 nan 8.270 nan 0.000 0.456 55 V N -0.838 118.932 119.914 -0.239 0.000 2.357 55 V HA 0.403 4.524 4.120 0.002 0.000 0.281 55 V C -0.247 175.709 176.094 -0.230 0.000 1.015 55 V CA -1.009 61.171 62.300 -0.199 0.000 0.827 55 V CB 1.077 32.866 31.823 -0.057 0.000 1.018 55 V HN 0.715 nan 8.190 nan 0.000 0.432 56 H N 3.448 122.551 119.070 0.055 0.000 2.652 56 H HA 0.603 5.160 4.556 0.001 0.000 0.349 56 H C 0.601 175.946 175.328 0.028 0.000 1.099 56 H CA 0.506 56.578 56.048 0.040 0.000 1.417 56 H CB 1.868 31.652 29.762 0.036 0.000 1.457 56 H HN 0.898 nan 8.280 nan 0.000 0.568 57 T N -1.855 112.774 114.554 0.126 0.000 2.926 57 T HA 0.057 4.408 4.350 0.002 0.000 0.289 57 T C 1.010 175.746 174.700 0.060 0.000 1.054 57 T CA -0.896 61.246 62.100 0.070 0.000 1.015 57 T CB 1.550 70.441 68.868 0.038 0.000 1.167 57 T HN 0.565 nan 8.240 nan 0.000 0.526 58 D N 0.003 120.426 120.400 0.038 0.000 2.350 58 D HA 0.057 4.698 4.640 0.002 0.000 0.216 58 D C 0.887 177.199 176.300 0.020 0.000 0.968 58 D CA 0.182 54.198 54.000 0.026 0.000 0.894 58 D CB -0.417 40.394 40.800 0.017 0.000 0.909 58 D HN 0.725 nan 8.370 nan 0.000 0.520 59 A N 0.007 122.840 122.820 0.022 0.000 2.298 59 A HA 0.598 4.919 4.320 0.002 0.000 0.302 59 A C 1.533 179.131 177.584 0.024 0.000 1.177 59 A CA -0.137 51.910 52.037 0.016 0.000 0.912 59 A CB 0.497 19.503 19.000 0.011 0.000 1.331 59 A HN 0.112 nan 8.150 nan 0.000 0.504 60 G N -1.040 107.772 108.800 0.019 0.000 2.848 60 G HA2 0.298 4.259 3.960 0.002 0.000 0.208 60 G HA3 0.298 4.259 3.960 0.002 0.000 0.208 60 G C 0.372 175.296 174.900 0.039 0.000 1.152 60 G CA 0.486 45.601 45.100 0.025 0.000 0.789 60 G HN 0.593 nan 8.290 nan 0.000 0.531 61 I N 0.748 121.341 120.570 0.039 0.000 2.428 61 I HA 0.463 4.634 4.170 0.002 0.000 0.289 61 I C -0.575 175.581 176.117 0.066 0.000 1.019 61 I CA -1.492 59.833 61.300 0.043 0.000 1.351 61 I CB 0.804 38.816 38.000 0.020 0.000 1.412 61 I HN -0.079 nan 8.210 nan 0.000 0.513 62 I N 7.854 128.467 120.570 0.072 0.000 2.411 62 I HA 0.401 4.572 4.170 0.002 0.000 0.284 62 I C 0.479 176.613 176.117 0.028 0.000 1.012 62 I CA -0.679 60.658 61.300 0.062 0.000 1.119 62 I CB 1.429 39.518 38.000 0.149 0.000 1.261 62 I HN 0.757 nan 8.210 nan 0.000 0.448 63 G N 5.422 114.218 108.800 -0.008 0.000 2.370 63 G HA2 0.519 4.480 3.960 0.002 0.000 0.272 63 G HA3 0.519 4.480 3.960 0.002 0.000 0.272 63 G C -0.567 174.354 174.900 0.035 0.000 1.208 63 G CA -0.153 44.958 45.100 0.019 0.000 0.856 63 G HN 0.767 nan 8.290 nan 0.000 0.500 64 E N 0.500 120.749 120.200 0.082 0.000 2.356 64 E HA 0.725 5.076 4.350 0.002 0.000 0.275 64 E C -1.056 175.629 176.600 0.142 0.000 0.904 64 E CA -1.252 55.220 56.400 0.120 0.000 0.757 64 E CB 2.232 32.039 29.700 0.178 0.000 1.232 64 E HN 0.928 nan 8.360 nan 0.000 0.442 65 A N 1.716 124.620 122.820 0.139 0.000 2.594 65 A HA 0.511 4.832 4.320 0.002 0.000 0.296 65 A C -2.004 175.643 177.584 0.105 0.000 1.056 65 A CA -0.906 51.202 52.037 0.118 0.000 0.693 65 A CB 0.764 19.815 19.000 0.085 0.000 1.278 65 A HN 0.749 nan 8.150 nan 0.000 0.408 66 Y N -0.109 120.178 120.300 -0.023 0.000 2.377 66 Y HA 0.882 5.433 4.550 0.002 0.000 0.339 66 Y C 0.063 175.941 175.900 -0.036 0.000 1.011 66 Y CA -0.196 57.845 58.100 -0.098 0.000 1.093 66 Y CB 1.958 40.254 38.460 -0.273 0.000 1.201 66 Y HN 1.202 nan 8.280 nan 0.000 0.455 67 T N -0.424 114.142 114.554 0.020 0.000 2.885 67 T HA 0.583 4.934 4.350 0.002 0.000 0.322 67 T C 0.289 175.003 174.700 0.022 0.000 1.387 67 T CA -0.408 61.675 62.100 -0.028 0.000 1.041 67 T CB 1.064 69.915 68.868 -0.028 0.000 1.287 67 T HN 1.933 nan 8.240 nan 0.000 0.491 68 G N 2.379 111.172 108.800 -0.011 0.000 2.213 68 G HA2 -0.184 3.777 3.960 0.002 0.000 0.226 68 G HA3 -0.184 3.777 3.960 0.002 0.000 0.226 68 G C 0.241 175.087 174.900 -0.090 0.000 0.992 68 G CA 0.740 45.811 45.100 -0.048 0.000 0.632 68 G HN 2.123 nan 8.290 nan 0.000 0.511 69 D N 1.075 121.444 120.400 -0.051 0.000 2.827 69 D HA -0.163 4.478 4.640 0.002 0.000 0.217 69 D C 0.337 176.578 176.300 -0.099 0.000 1.233 69 D CA 1.614 55.552 54.000 -0.104 0.000 0.618 69 D CB -1.374 39.318 40.800 -0.180 0.000 0.984 69 D HN 0.895 nan 8.370 nan 0.000 0.399 70 E N -0.632 119.540 120.200 -0.047 0.000 2.204 70 E HA 0.409 4.760 4.350 0.002 0.000 0.276 70 E C -0.089 176.547 176.600 0.061 0.000 0.974 70 E CA -0.799 55.602 56.400 0.002 0.000 0.815 70 E CB 1.662 31.372 29.700 0.017 0.000 1.119 70 E HN 0.562 nan 8.360 nan 0.000 0.393 71 H N 1.366 120.434 119.070 -0.003 0.000 2.570 71 H HA 0.084 4.641 4.556 0.001 0.000 0.268 71 H C 0.859 176.211 175.328 0.041 0.000 1.175 71 H CA -0.074 55.985 56.048 0.019 0.000 1.686 71 H CB 0.552 30.339 29.762 0.041 0.000 1.456 71 H HN 0.381 nan 8.280 nan 0.000 0.592 72 E N 0.982 121.249 120.200 0.111 0.000 2.273 72 E HA -0.094 4.257 4.350 0.002 0.000 0.198 72 E C 0.887 177.547 176.600 0.100 0.000 1.002 72 E CA 1.228 57.646 56.400 0.030 0.000 0.828 72 E CB -0.350 29.338 29.700 -0.019 0.000 0.747 72 E HN 0.509 nan 8.360 nan 0.000 0.491 76 D N 1.025 121.547 120.400 0.203 0.000 2.234 76 D HA 0.051 4.692 4.640 0.002 0.000 0.205 76 D C 2.195 178.553 176.300 0.097 0.000 0.962 76 D CA 1.196 55.278 54.000 0.136 0.000 0.855 76 D CB 0.203 41.065 40.800 0.102 0.000 0.951 76 D HN 0.265 nan 8.370 nan 0.000 0.500 77 I N 0.403 121.019 120.570 0.076 0.000 2.333 77 I HA -0.174 3.997 4.170 0.002 0.000 0.246 77 I C 1.920 178.066 176.117 0.048 0.000 1.106 77 I CA 0.950 62.278 61.300 0.046 0.000 1.411 77 I CB -0.029 37.989 38.000 0.031 0.000 1.082 77 I HN -0.093 nan 8.210 nan 0.000 0.420 78 D N 0.937 121.382 120.400 0.074 0.000 2.178 78 D HA -0.229 4.412 4.640 0.002 0.000 0.201 78 D C 2.276 178.691 176.300 0.192 0.000 0.980 78 D CA 1.276 55.351 54.000 0.124 0.000 0.842 78 D CB 0.008 40.924 40.800 0.194 0.000 0.948 78 D HN 0.070 nan 8.370 nan 0.000 0.472 79 R N -0.205 120.407 120.500 0.188 0.000 2.075 79 R HA -0.004 4.337 4.340 0.002 0.000 0.232 79 R C 2.449 178.814 176.300 0.108 0.000 1.126 79 R CA 0.888 57.094 56.100 0.177 0.000 0.963 79 R CB -0.232 30.155 30.300 0.145 0.000 0.858 79 R HN 0.250 nan 8.270 nan 0.000 0.435 80 I N 0.725 121.331 120.570 0.060 0.000 2.264 80 I HA -0.308 3.863 4.170 0.002 0.000 0.248 80 I C 2.086 178.193 176.117 -0.018 0.000 1.111 80 I CA 1.318 62.627 61.300 0.015 0.000 1.382 80 I CB -0.164 37.834 38.000 -0.003 0.000 1.060 80 I HN 0.254 nan 8.210 nan 0.000 0.418 81 I N -0.256 120.281 120.570 -0.055 0.000 2.315 81 I HA -0.289 3.882 4.170 0.002 0.000 0.248 81 I C 2.451 178.442 176.117 -0.211 0.000 1.117 81 I CA 1.245 62.449 61.300 -0.159 0.000 1.404 81 I CB -0.572 37.276 38.000 -0.252 0.000 1.071 81 I HN 0.321 nan 8.210 nan 0.000 0.419 82 H N 0.865 119.961 119.070 0.043 0.000 2.465 82 H HA 0.031 4.588 4.556 0.001 0.000 0.289 82 H C 1.639 176.985 175.328 0.030 0.000 1.022 82 H CA 1.095 57.169 56.048 0.043 0.000 1.340 82 H CB 0.231 30.027 29.762 0.057 0.000 1.437 82 H HN 0.518 nan 8.280 nan 0.000 0.539 83 E N 0.216 120.492 120.200 0.127 0.000 2.431 83 E HA 0.041 4.392 4.350 0.002 0.000 0.200 83 E C 1.166 177.784 176.600 0.030 0.000 0.995 83 E CA 0.148 56.593 56.400 0.074 0.000 0.915 83 E CB 0.530 30.270 29.700 0.066 0.000 0.930 83 E HN 0.506 nan 8.360 nan 0.000 0.496 84 E N 0.865 121.070 120.200 0.009 0.000 2.207 84 E HA 0.119 4.470 4.350 0.002 0.000 0.197 84 E C 2.116 178.691 176.600 -0.042 0.000 0.914 84 E CA 0.086 56.471 56.400 -0.024 0.000 0.914 84 E CB 0.302 29.978 29.700 -0.039 0.000 0.893 84 E HN 0.090 nan 8.360 nan 0.000 0.479 85 L N 1.032 122.227 121.223 -0.048 0.000 2.127 85 L HA 0.074 4.415 4.340 0.002 0.000 0.203 85 L C 2.621 179.470 176.870 -0.035 0.000 1.080 85 L CA 0.727 55.532 54.840 -0.058 0.000 0.768 85 L CB -0.347 41.670 42.059 -0.070 0.000 0.924 85 L HN 0.092 nan 8.230 nan 0.000 0.444 86 A N 0.898 123.705 122.820 -0.022 0.000 1.892 86 A HA -0.175 4.146 4.320 0.002 0.000 0.218 86 A C -0.046 177.549 177.584 0.019 0.000 1.188 86 A CA 2.016 54.059 52.037 0.011 0.000 0.631 86 A CB -1.908 17.130 19.000 0.063 0.000 0.822 86 A HN 0.253 nan 8.150 nan 0.000 0.447 87 P HA -0.149 nan 4.420 nan 0.000 0.216 87 P C 1.449 178.750 177.300 0.001 0.000 1.153 87 P CA 2.161 65.268 63.100 0.012 0.000 0.858 87 P CB -0.315 31.390 31.700 0.008 0.000 0.789 88 T N -4.624 109.922 114.554 -0.013 0.000 3.219 88 T HA 0.177 4.528 4.350 0.002 0.000 0.249 88 T C 1.248 175.941 174.700 -0.012 0.000 1.099 88 T CA 0.323 62.412 62.100 -0.018 0.000 0.988 88 T CB -0.791 68.055 68.868 -0.036 0.000 0.999 88 T HN 0.006 nan 8.240 nan 0.000 0.550 89 L N -0.376 120.845 121.223 -0.004 0.000 2.586 89 L HA 0.411 4.752 4.340 0.002 0.000 0.204 89 L C 0.513 177.388 176.870 0.010 0.000 1.053 89 L CA -0.471 54.369 54.840 0.000 0.000 0.856 89 L CB 0.108 42.167 42.059 -0.001 0.000 1.192 89 L HN 0.174 nan 8.230 nan 0.000 0.484 90 I N 2.441 123.022 120.570 0.019 0.000 2.943 90 I HA -0.059 4.112 4.170 0.002 0.000 0.296 90 I C 1.403 177.532 176.117 0.019 0.000 1.220 90 I CA 1.565 62.881 61.300 0.027 0.000 1.409 90 I CB -0.974 37.047 38.000 0.035 0.000 1.374 90 I HN 0.568 nan 8.210 nan 0.000 0.545 91 G N 4.792 113.603 108.800 0.019 0.000 2.175 91 G HA2 -0.186 3.775 3.960 0.002 0.000 0.244 91 G HA3 -0.186 3.775 3.960 0.002 0.000 0.244 91 G C 0.311 175.216 174.900 0.008 0.000 0.982 91 G CA -0.398 44.710 45.100 0.013 0.000 0.641 91 G HN 0.542 nan 8.290 nan 0.000 0.527 92 Q N 0.402 120.205 119.800 0.005 0.000 2.221 92 Q HA 0.449 4.790 4.340 0.002 0.000 0.242 92 Q C -0.467 175.530 176.000 -0.005 0.000 0.940 92 Q CA -0.582 55.221 55.803 -0.001 0.000 0.896 92 Q CB 1.319 30.055 28.738 -0.003 0.000 1.226 92 Q HN 0.325 nan 8.270 nan 0.000 0.463 93 D N 0.463 120.857 120.400 -0.010 0.000 2.339 93 D HA 0.318 4.959 4.640 0.002 0.000 0.256 93 D C -0.502 175.780 176.300 -0.031 0.000 1.214 93 D CA -0.020 53.970 54.000 -0.017 0.000 0.877 93 D CB 0.648 41.438 40.800 -0.016 0.000 1.111 93 D HN 0.530 nan 8.370 nan 0.000 0.478 97 I N -0.004 120.478 120.570 -0.147 0.000 2.151 97 I HA -0.261 3.910 4.170 0.002 0.000 0.243 97 I C 2.479 178.598 176.117 0.003 0.000 1.080 97 I CA 1.508 62.708 61.300 -0.167 0.000 1.339 97 I CB -0.116 37.609 38.000 -0.458 0.000 1.039 97 I HN 0.510 nan 8.210 nan 0.000 0.409 98 E N 0.741 120.948 120.200 0.012 0.000 2.070 98 E HA -0.267 4.084 4.350 0.002 0.000 0.197 98 E C 2.211 178.891 176.600 0.133 0.000 1.004 98 E CA 1.357 57.806 56.400 0.081 0.000 0.805 98 E CB -0.392 29.334 29.700 0.044 0.000 0.744 98 E HN 0.463 nan 8.360 nan 0.000 0.451 99 R N 0.483 121.028 120.500 0.075 0.000 2.073 99 R HA -0.077 4.264 4.340 0.002 0.000 0.234 99 R C 2.655 179.004 176.300 0.081 0.000 1.134 99 R CA 0.984 57.126 56.100 0.070 0.000 0.952 99 R CB -0.227 30.094 30.300 0.034 0.000 0.850 99 R HN 0.121 nan 8.270 nan 0.000 0.433 100 L N -1.082 120.183 121.223 0.069 0.000 2.046 100 L HA -0.204 4.137 4.340 0.002 0.000 0.208 100 L C 2.334 179.264 176.870 0.100 0.000 1.077 100 L CA 1.418 56.292 54.840 0.057 0.000 0.747 100 L CB -0.647 41.428 42.059 0.027 0.000 0.896 100 L HN 0.378 nan 8.230 nan 0.000 0.432 101 W N 1.643 122.941 121.300 -0.002 0.000 2.358 101 W HA -0.254 4.406 4.660 0.001 0.000 0.303 101 W C 2.302 178.858 176.519 0.061 0.000 1.208 101 W CA 1.999 59.369 57.345 0.042 0.000 1.274 101 W CB -0.114 29.377 29.460 0.052 0.000 1.138 101 W HN 0.237 nan 8.180 nan 0.000 0.515 102 D N -1.008 119.577 120.400 0.309 0.000 2.123 102 D HA -0.247 4.394 4.640 0.002 0.000 0.196 102 D C 2.273 178.586 176.300 0.021 0.000 0.992 102 D CA 2.165 56.276 54.000 0.185 0.000 0.833 102 D CB -0.434 40.467 40.800 0.167 0.000 0.954 102 D HN 0.092 nan 8.370 nan 0.000 0.455 103 S N -1.424 114.271 115.700 -0.008 0.000 2.357 103 S HA -0.014 4.457 4.470 0.002 0.000 0.221 103 S C 2.100 176.615 174.600 -0.142 0.000 1.031 103 S CA 1.394 59.556 58.200 -0.064 0.000 0.982 103 S CB -0.659 62.519 63.200 -0.037 0.000 0.853 103 S HN 0.410 nan 8.310 nan 0.000 0.458 104 G N -0.815 107.885 108.800 -0.166 0.000 2.534 104 G HA2 -0.158 3.803 3.960 0.002 0.000 0.217 104 G HA3 -0.158 3.803 3.960 0.002 0.000 0.217 104 G C 1.145 175.848 174.900 -0.329 0.000 1.128 104 G CA 0.573 45.539 45.100 -0.224 0.000 0.784 104 G HN 0.629 nan 8.290 nan 0.000 0.542 105 Y N 2.374 122.329 120.300 -0.574 0.000 2.569 105 Y HA -0.147 4.403 4.550 0.001 0.000 0.293 105 Y C 2.581 178.156 175.900 -0.542 0.000 1.144 105 Y CA 1.486 59.203 58.100 -0.638 0.000 1.321 105 Y CB 0.020 38.057 38.460 -0.705 0.000 0.982 105 Y HN 0.404 nan 8.280 nan 0.000 0.558 106 K N -0.395 119.612 120.400 -0.655 0.000 2.288 106 K HA -0.082 4.238 4.320 0.002 0.000 0.201 106 K C 1.545 177.765 176.600 -0.633 0.000 1.048 106 K CA 1.441 57.109 56.287 -1.031 0.000 0.956 106 K CB -0.839 31.258 32.500 -0.671 0.000 0.746 106 K HN 0.248 nan 8.250 nan 0.000 0.461 107 V N -0.232 119.443 119.914 -0.398 0.000 3.078 107 V HA -0.134 3.987 4.120 0.002 0.000 0.265 107 V C 1.905 177.889 176.094 -0.184 0.000 1.122 107 V CA 1.646 63.807 62.300 -0.232 0.000 1.141 107 V CB -1.293 30.424 31.823 -0.178 0.000 0.735 107 V HN 0.570 nan 8.190 nan 0.000 0.498 108 T N -4.466 109.944 114.554 -0.239 0.000 3.107 108 T HA 0.197 4.548 4.350 0.002 0.000 0.249 108 T C 1.161 175.918 174.700 0.095 0.000 1.096 108 T CA 0.233 62.245 62.100 -0.146 0.000 1.012 108 T CB -0.396 68.273 68.868 -0.333 0.000 0.977 108 T HN 0.380 nan 8.240 nan 0.000 0.527 109 F N 1.753 121.548 119.950 -0.258 0.000 2.664 109 F HA 0.332 4.859 4.527 0.001 0.000 0.296 109 F C 1.165 176.901 175.800 -0.108 0.000 1.125 109 F CA -1.532 56.370 58.000 -0.165 0.000 1.444 109 F CB -0.550 38.370 39.000 -0.135 0.000 1.114 109 F HN 0.206 nan 8.300 nan 0.000 0.576 110 D N 1.610 122.059 120.400 0.081 0.000 2.472 110 D HA -0.070 4.571 4.640 0.002 0.000 0.248 110 D C 1.373 177.677 176.300 0.006 0.000 1.174 110 D CA 0.239 54.256 54.000 0.028 0.000 0.883 110 D CB 0.719 41.517 40.800 -0.002 0.000 1.149 110 D HN -0.023 nan 8.370 nan 0.000 0.488 111 I N 4.531 125.106 120.570 0.008 0.000 2.617 111 I HA -0.172 3.998 4.170 0.002 0.000 0.256 111 I C 1.972 178.088 176.117 -0.001 0.000 1.167 111 I CA 0.313 61.611 61.300 -0.003 0.000 1.469 111 I CB -0.357 37.643 38.000 -0.000 0.000 1.098 111 I HN 0.542 nan 8.210 nan 0.000 0.436 112 L N 1.040 122.264 121.223 0.002 0.000 2.492 112 L HA -0.002 4.339 4.340 0.002 0.000 0.223 112 L C 1.328 178.199 176.870 0.001 0.000 1.132 112 L CA 0.602 55.444 54.840 0.003 0.000 0.850 112 L CB -0.517 41.546 42.059 0.007 0.000 0.966 112 L HN 0.383 nan 8.230 nan 0.000 0.454 113 R N -0.922 119.574 120.500 -0.006 0.000 2.892 113 R HA 0.299 4.640 4.340 0.002 0.000 0.265 113 R C -0.574 175.711 176.300 -0.025 0.000 1.025 113 R CA -0.886 55.209 56.100 -0.009 0.000 0.982 113 R CB 1.119 31.414 30.300 -0.008 0.000 1.185 113 R HN -0.228 nan 8.270 nan 0.000 0.484 114 D N 1.106 121.493 120.400 -0.023 0.000 2.412 114 D HA -0.010 4.630 4.640 0.002 0.000 0.257 114 D C 0.874 177.102 176.300 -0.119 0.000 1.217 114 D CA 0.213 54.186 54.000 -0.044 0.000 0.897 114 D CB 0.879 41.673 40.800 -0.010 0.000 1.132 114 D HN 0.614 nan 8.370 nan 0.000 0.493 115 R N 3.155 123.527 120.500 -0.213 0.000 2.185 115 R HA -0.187 4.154 4.340 0.002 0.000 0.247 115 R C 1.705 177.751 176.300 -0.423 0.000 1.159 115 R CA 1.038 56.920 56.100 -0.364 0.000 0.988 115 R CB 0.199 30.148 30.300 -0.585 0.000 0.871 115 R HN 0.382 nan 8.270 nan 0.000 0.458 116 R N 0.367 120.630 120.500 -0.395 0.000 2.096 116 R HA -0.109 4.232 4.340 0.002 0.000 0.235 116 R C 2.237 178.501 176.300 -0.060 0.000 1.127 116 R CA 1.063 57.018 56.100 -0.241 0.000 0.968 116 R CB -0.712 29.551 30.300 -0.062 0.000 0.861 116 R HN 0.332 nan 8.270 nan 0.000 0.440 117 L N -0.591 120.610 121.223 -0.038 0.000 2.129 117 L HA -0.147 4.194 4.340 0.002 0.000 0.212 117 L C 2.374 179.229 176.870 -0.025 0.000 1.087 117 L CA 1.601 56.441 54.840 -0.000 0.000 0.757 117 L CB -0.762 41.297 42.059 0.001 0.000 0.896 117 L HN 0.302 nan 8.230 nan 0.000 0.434 118 G N -0.436 108.319 108.800 -0.074 0.000 2.426 118 G HA2 -0.062 3.899 3.960 0.002 0.000 0.214 118 G HA3 -0.062 3.899 3.960 0.002 0.000 0.214 118 G C 1.623 176.476 174.900 -0.079 0.000 1.156 118 G CA 0.061 45.106 45.100 -0.091 0.000 0.802 118 G HN 0.191 nan 8.290 nan 0.000 0.534 119 L N 0.396 121.571 121.223 -0.078 0.000 2.109 119 L HA -0.013 4.328 4.340 0.002 0.000 0.207 119 L C 2.881 179.794 176.870 0.072 0.000 1.086 119 L CA 0.292 55.126 54.840 -0.009 0.000 0.760 119 L CB -0.246 41.781 42.059 -0.055 0.000 0.910 119 L HN 0.061 nan 8.230 nan 0.000 0.437 120 V N -0.153 119.815 119.914 0.090 0.000 2.453 120 V HA -0.207 3.914 4.120 0.002 0.000 0.247 120 V C 2.684 178.826 176.094 0.080 0.000 1.048 120 V CA 1.626 64.006 62.300 0.133 0.000 1.049 120 V CB -0.686 31.235 31.823 0.164 0.000 0.672 120 V HN 0.445 nan 8.190 nan 0.000 0.457 121 A N -0.013 122.831 122.820 0.040 0.000 1.873 121 A HA -0.175 4.146 4.320 0.002 0.000 0.215 121 A C 2.151 179.744 177.584 0.015 0.000 1.186 121 A CA 1.964 54.008 52.037 0.012 0.000 0.616 121 A CB -0.583 18.407 19.000 -0.017 0.000 0.823 121 A HN 0.435 nan 8.150 nan 0.000 0.442 122 L N -0.099 121.128 121.223 0.007 0.000 2.046 122 L HA -0.083 4.258 4.340 0.002 0.000 0.208 122 L C 2.641 179.584 176.870 0.121 0.000 1.077 122 L CA 2.249 57.094 54.840 0.010 0.000 0.747 122 L CB -0.754 41.272 42.059 -0.055 0.000 0.896 122 L HN 0.342 nan 8.230 nan 0.000 0.432 123 A N -0.666 122.248 122.820 0.156 0.000 1.972 123 A HA -0.076 4.245 4.320 0.002 0.000 0.219 123 A C 2.435 180.117 177.584 0.163 0.000 1.169 123 A CA 1.678 53.836 52.037 0.202 0.000 0.635 123 A CB -1.052 18.055 19.000 0.177 0.000 0.810 123 A HN 0.584 nan 8.150 nan 0.000 0.446 124 A N -0.613 122.273 122.820 0.110 0.000 1.873 124 A HA 0.015 4.336 4.320 0.002 0.000 0.215 124 A C 2.210 179.850 177.584 0.093 0.000 1.186 124 A CA 1.781 53.869 52.037 0.086 0.000 0.616 124 A CB -0.847 18.184 19.000 0.051 0.000 0.823 124 A HN 0.380 nan 8.150 nan 0.000 0.442 125 V N 0.614 120.576 119.914 0.080 0.000 2.453 125 V HA -0.200 3.921 4.120 0.002 0.000 0.247 125 V C 2.357 178.530 176.094 0.131 0.000 1.048 125 V CA 2.163 64.506 62.300 0.072 0.000 1.049 125 V CB -1.055 30.786 31.823 0.029 0.000 0.672 125 V HN 0.737 nan 8.190 nan 0.000 0.457 126 N N 0.082 118.908 118.700 0.209 0.000 2.244 126 N HA -0.151 4.589 4.740 0.002 0.000 0.183 126 N C 1.718 177.480 175.510 0.419 0.000 1.016 126 N CA 1.896 55.144 53.050 0.331 0.000 0.866 126 N CB -0.112 38.678 38.487 0.506 0.000 0.980 126 N HN 0.461 nan 8.380 nan 0.000 0.430 127 T N -0.572 114.174 114.554 0.321 0.000 2.770 127 T HA 0.027 4.378 4.350 0.002 0.000 0.263 127 T C 1.880 176.736 174.700 0.260 0.000 1.039 127 T CA 1.206 63.490 62.100 0.307 0.000 1.142 127 T CB -0.605 68.370 68.868 0.179 0.000 0.868 127 T HN 0.382 nan 8.240 nan 0.000 0.435 128 A N 1.118 124.040 122.820 0.170 0.000 1.933 128 A HA -0.015 4.305 4.320 0.002 0.000 0.218 128 A C 2.286 179.936 177.584 0.110 0.000 1.175 128 A CA 1.161 53.269 52.037 0.118 0.000 0.628 128 A CB -0.817 18.227 19.000 0.073 0.000 0.814 128 A HN 0.512 nan 8.150 nan 0.000 0.444 129 I N -2.585 118.051 120.570 0.110 0.000 2.113 129 I HA -0.299 3.871 4.170 0.002 0.000 0.238 129 I C 2.477 178.643 176.117 0.083 0.000 1.070 129 I CA 1.512 62.838 61.300 0.044 0.000 1.332 129 I CB -0.495 37.491 38.000 -0.024 0.000 1.044 129 I HN 0.538 nan 8.210 nan 0.000 0.402 130 W N 1.444 122.803 121.300 0.099 0.000 2.308 130 W HA -0.319 4.342 4.660 0.002 0.000 0.301 130 W C 2.307 178.818 176.519 -0.013 0.000 1.220 130 W CA 1.714 59.125 57.345 0.109 0.000 1.240 130 W CB -0.318 29.308 29.460 0.278 0.000 1.142 130 W HN 0.268 nan 8.180 nan 0.000 0.521 131 D N -0.674 119.862 120.400 0.226 0.000 2.178 131 D HA -0.148 4.493 4.640 0.002 0.000 0.202 131 D C 2.119 178.431 176.300 0.019 0.000 0.974 131 D CA 1.752 55.782 54.000 0.051 0.000 0.841 131 D CB -0.271 40.560 40.800 0.051 0.000 0.953 131 D HN 0.023 nan 8.370 nan 0.000 0.478 132 A N 0.126 122.970 122.820 0.040 0.000 1.897 132 A HA -0.042 4.279 4.320 0.002 0.000 0.215 132 A C 2.512 180.093 177.584 -0.004 0.000 1.181 132 A CA 1.827 53.869 52.037 0.010 0.000 0.620 132 A CB -1.086 17.917 19.000 0.004 0.000 0.821 132 A HN 0.303 nan 8.150 nan 0.000 0.443 133 V N -1.449 118.466 119.914 0.003 0.000 2.343 133 V HA -0.073 4.048 4.120 0.002 0.000 0.247 133 V C 2.364 178.452 176.094 -0.011 0.000 1.051 133 V CA 2.139 64.431 62.300 -0.013 0.000 1.036 133 V CB -1.852 29.945 31.823 -0.044 0.000 0.654 133 V HN 0.397 nan 8.190 nan 0.000 0.451 134 G N 0.416 109.208 108.800 -0.012 0.000 2.446 134 G HA2 -0.259 3.702 3.960 0.002 0.000 0.217 134 G HA3 -0.259 3.702 3.960 0.002 0.000 0.217 134 G C 1.632 176.468 174.900 -0.106 0.000 1.168 134 G CA 1.180 46.217 45.100 -0.104 0.000 0.771 134 G HN 0.577 nan 8.290 nan 0.000 0.551 135 K N 0.658 121.007 120.400 -0.084 0.000 2.032 135 K HA -0.029 4.292 4.320 0.002 0.000 0.209 135 K C 2.889 179.459 176.600 -0.050 0.000 1.048 135 K CA 1.132 57.378 56.287 -0.068 0.000 0.927 135 K CB -0.296 32.179 32.500 -0.042 0.000 0.712 135 K HN 0.275 nan 8.250 nan 0.000 0.441 136 A N 0.953 123.750 122.820 -0.037 0.000 2.070 136 A HA -0.084 4.237 4.320 0.002 0.000 0.220 136 A C 1.863 179.426 177.584 -0.035 0.000 1.159 136 A CA 1.185 53.205 52.037 -0.029 0.000 0.656 136 A CB -0.337 18.649 19.000 -0.023 0.000 0.800 136 A HN 0.193 nan 8.150 nan 0.000 0.453 137 L N -1.500 119.695 121.223 -0.047 0.000 2.640 137 L HA 0.130 4.471 4.340 0.002 0.000 0.230 137 L C 0.122 176.950 176.870 -0.069 0.000 1.123 137 L CA -0.214 54.595 54.840 -0.051 0.000 0.900 137 L CB -0.129 41.901 42.059 -0.050 0.000 1.146 137 L HN 0.288 nan 8.230 nan 0.000 0.484 141 L N 0.879 121.692 121.223 -0.682 0.000 2.127 141 L HA -0.069 4.272 4.340 0.002 0.000 0.211 141 L C 2.443 178.893 176.870 -0.700 0.000 1.089 141 L CA 1.700 55.903 54.840 -1.062 0.000 0.757 141 L CB -1.121 39.987 42.059 -1.584 0.000 0.899 141 L HN 0.684 nan 8.230 nan 0.000 0.434 142 W N -0.601 120.703 121.300 0.007 0.000 2.392 142 W HA -0.185 4.476 4.660 0.002 0.000 0.279 142 W C 1.952 178.494 176.519 0.038 0.000 1.225 142 W CA 0.991 58.390 57.345 0.090 0.000 1.233 142 W CB -0.675 28.787 29.460 0.003 0.000 1.122 142 W HN 0.234 nan 8.180 nan 0.000 0.561 143 K N 0.615 120.609 120.400 -0.676 0.000 2.202 143 K HA -0.063 4.257 4.320 0.002 0.000 0.201 143 K C 2.245 178.683 176.600 -0.269 0.000 1.051 143 K CA 0.454 56.396 56.287 -0.575 0.000 0.977 143 K CB -0.268 31.550 32.500 -1.136 0.000 0.792 143 K HN 0.037 nan 8.250 nan 0.000 0.469 144 L N 0.659 121.659 121.223 -0.372 0.000 2.127 144 L HA -0.129 4.212 4.340 0.002 0.000 0.211 144 L C 1.268 178.127 176.870 -0.018 0.000 1.089 144 L CA 1.537 56.242 54.840 -0.225 0.000 0.757 144 L CB -0.352 41.508 42.059 -0.332 0.000 0.899 144 L HN 0.326 nan 8.230 nan 0.000 0.434 145 W N -0.362 120.895 121.300 -0.071 0.000 3.180 145 W HA 0.422 5.083 4.660 0.001 0.000 0.254 145 W C 1.603 178.155 176.519 0.055 0.000 1.318 145 W CA 0.647 57.962 57.345 -0.050 0.000 1.608 145 W CB -0.566 28.831 29.460 -0.104 0.000 1.124 145 W HN 0.445 nan 8.180 nan 0.000 0.694 146 G N -1.547 107.413 108.800 0.267 0.000 3.033 146 G HA2 -0.071 3.889 3.960 0.002 0.000 0.208 146 G HA3 -0.071 3.889 3.960 0.002 0.000 0.208 146 G C 0.886 175.953 174.900 0.278 0.000 1.006 146 G CA -0.223 45.028 45.100 0.252 0.000 0.808 146 G HN 0.460 nan 8.290 nan 0.000 0.499 147 G N 0.211 109.216 108.800 0.342 0.000 2.396 147 G HA2 -0.254 3.707 3.960 0.002 0.000 0.288 147 G HA3 -0.254 3.707 3.960 0.002 0.000 0.288 147 G C 0.645 175.803 174.900 0.430 0.000 0.926 147 G CA 1.225 46.628 45.100 0.504 0.000 1.211 147 G HN 1.472 nan 8.290 nan 0.000 0.496 148 Y N 0.540 121.004 120.300 0.273 0.000 2.263 148 Y HA 0.108 4.659 4.550 0.001 0.000 0.292 148 Y C 1.531 177.500 175.900 0.115 0.000 1.130 148 Y CA 1.858 60.061 58.100 0.173 0.000 1.179 148 Y CB 0.305 38.859 38.460 0.156 0.000 0.998 148 Y HN 0.796 nan 8.280 nan 0.000 0.532 149 R N -0.844 119.664 120.500 0.014 0.000 2.709 149 R HA 0.246 4.587 4.340 0.002 0.000 0.270 149 R C -1.018 175.002 176.300 -0.466 0.000 1.038 149 R CA -0.195 55.768 56.100 -0.228 0.000 0.872 149 R CB -0.051 30.118 30.300 -0.218 0.000 1.259 149 R HN 0.121 nan 8.270 nan 0.000 0.473 150 N N -0.491 117.749 118.700 -0.767 0.000 2.238 150 N HA 0.078 4.819 4.740 0.002 0.000 0.222 150 N C -1.066 174.040 175.510 -0.673 0.000 1.133 150 N CA -0.357 51.937 53.050 -1.260 0.000 0.854 150 N CB 0.482 38.000 38.487 -1.616 0.000 1.041 150 N HN 0.750 nan 8.380 nan 0.000 0.510 151 E N -0.326 119.639 120.200 -0.392 0.000 2.372 151 E HA 0.585 4.936 4.350 0.002 0.000 0.279 151 E C -1.492 175.024 176.600 -0.139 0.000 0.946 151 E CA -1.199 55.059 56.400 -0.238 0.000 0.769 151 E CB 1.649 31.239 29.700 -0.183 0.000 1.230 151 E HN 0.048 nan 8.360 nan 0.000 0.442 152 L N -2.191 118.972 121.223 -0.100 0.000 2.671 152 L HA 0.734 5.075 4.340 0.002 0.000 0.259 152 L C -2.999 173.838 176.870 -0.056 0.000 1.021 152 L CA -2.394 52.413 54.840 -0.055 0.000 0.871 152 L CB 0.054 42.092 42.059 -0.035 0.000 1.472 152 L HN 0.412 nan 8.230 nan 0.000 0.410 156 A N 2.800 125.377 122.820 -0.405 0.000 2.337 156 A HA 0.845 5.166 4.320 0.002 0.000 0.329 156 A C -0.643 176.706 177.584 -0.390 0.000 1.146 156 A CA -0.675 51.072 52.037 -0.484 0.000 0.800 156 A CB 1.010 19.447 19.000 -0.938 0.000 1.220 156 A HN 0.622 nan 8.150 nan 0.000 0.472 157 I N 2.901 123.289 120.570 -0.303 0.000 2.308 157 I HA 0.449 4.620 4.170 0.002 0.000 0.293 157 I C 0.959 177.063 176.117 -0.020 0.000 1.078 157 I CA 0.500 61.686 61.300 -0.190 0.000 1.292 157 I CB 0.633 38.490 38.000 -0.238 0.000 1.423 157 I HN 0.769 nan 8.210 nan 0.000 0.493 158 G N 2.924 111.690 108.800 -0.056 0.000 3.058 158 G HA2 0.564 4.524 3.960 0.002 0.000 0.282 158 G HA3 0.564 4.524 3.960 0.002 0.000 0.282 158 G C 0.315 175.047 174.900 -0.280 0.000 1.248 158 G CA -0.327 44.820 45.100 0.079 0.000 0.822 158 G HN 0.789 nan 8.290 nan 0.000 0.579 159 G N -1.469 107.227 108.800 -0.174 0.000 2.225 159 G HA2 -0.219 3.741 3.960 0.002 0.000 0.264 159 G HA3 -0.219 3.741 3.960 0.002 0.000 0.264 159 G C -0.099 174.330 174.900 -0.787 0.000 1.060 159 G CA 0.388 45.020 45.100 -0.779 0.000 0.833 159 G HN 0.664 nan 8.290 nan 0.000 0.498 160 Y N -0.691 119.416 120.300 -0.322 0.000 2.425 160 Y HA 0.458 5.009 4.550 0.002 0.000 0.331 160 Y C 1.223 176.982 175.900 -0.234 0.000 1.157 160 Y CA -0.466 57.483 58.100 -0.251 0.000 1.372 160 Y CB 0.377 38.787 38.460 -0.084 0.000 1.253 160 Y HN 0.280 nan 8.280 nan 0.000 0.536 161 Y N 1.075 121.417 120.300 0.069 0.000 2.597 161 Y HA 0.283 4.834 4.550 0.001 0.000 0.336 161 Y C 1.374 177.302 175.900 0.047 0.000 1.216 161 Y CA 0.911 59.031 58.100 0.032 0.000 1.463 161 Y CB 0.415 38.891 38.460 0.027 0.000 1.303 161 Y HN 0.845 nan 8.280 nan 0.000 0.576 162 G N 0.552 109.478 108.800 0.211 0.000 2.213 162 G HA2 -0.281 3.680 3.960 0.002 0.000 0.226 162 G HA3 -0.281 3.680 3.960 0.002 0.000 0.226 162 G C 0.105 175.049 174.900 0.075 0.000 0.992 162 G CA -0.067 45.103 45.100 0.117 0.000 0.632 162 G HN 0.762 nan 8.290 nan 0.000 0.511 163 E N -0.844 119.400 120.200 0.074 0.000 2.252 163 E HA -0.192 4.159 4.350 0.002 0.000 0.218 163 E C -1.241 175.370 176.600 0.017 0.000 1.253 163 E CA 0.642 57.068 56.400 0.043 0.000 0.705 163 E CB -0.892 28.832 29.700 0.040 0.000 1.172 163 E HN 0.585 nan 8.360 nan 0.000 0.369 164 P HA -0.063 nan 4.420 nan 0.000 0.237 164 P C 0.645 177.902 177.300 -0.072 0.000 1.178 164 P CA 0.526 63.603 63.100 -0.037 0.000 0.766 164 P CB 0.323 31.981 31.700 -0.070 0.000 0.876 165 L N -1.128 120.062 121.223 -0.054 0.000 3.014 165 L HA 0.410 4.751 4.340 0.002 0.000 0.263 165 L C 1.196 178.027 176.870 -0.064 0.000 1.207 165 L CA 0.395 55.174 54.840 -0.102 0.000 1.017 165 L CB -0.443 41.557 42.059 -0.099 0.000 1.360 165 L HN 0.115 nan 8.230 nan 0.000 0.560 166 G N 0.569 109.348 108.800 -0.034 0.000 2.582 166 G HA2 -0.184 3.777 3.960 0.002 0.000 0.222 166 G HA3 -0.184 3.777 3.960 0.002 0.000 0.222 166 G C -0.105 174.790 174.900 -0.007 0.000 1.311 166 G CA -0.246 44.840 45.100 -0.022 0.000 0.915 166 G HN 0.350 nan 8.290 nan 0.000 0.528 167 S N -0.851 114.844 115.700 -0.009 0.000 2.614 167 S HA 0.588 5.059 4.470 0.002 0.000 0.265 167 S C 1.824 176.419 174.600 -0.008 0.000 1.303 167 S CA 0.034 58.235 58.200 0.002 0.000 1.000 167 S CB 1.116 64.313 63.200 -0.004 0.000 0.935 167 S HN 0.960 nan 8.310 nan 0.000 0.551 168 I N 1.015 121.600 120.570 0.024 0.000 2.248 168 I HA -0.238 3.933 4.170 0.002 0.000 0.248 168 I C 2.817 178.868 176.117 -0.111 0.000 1.107 168 I CA 1.630 62.951 61.300 0.035 0.000 1.373 168 I CB -1.001 37.039 38.000 0.066 0.000 1.055 168 I HN 0.848 nan 8.210 nan 0.000 0.418 169 A N 0.867 123.597 122.820 -0.151 0.000 1.858 169 A HA -0.230 4.091 4.320 0.002 0.000 0.216 169 A C 2.016 179.380 177.584 -0.367 0.000 1.190 169 A CA 2.109 53.964 52.037 -0.304 0.000 0.617 169 A CB -0.610 18.293 19.000 -0.162 0.000 0.827 169 A HN 0.345 nan 8.150 nan 0.000 0.443 170 D N -0.100 120.212 120.400 -0.146 0.000 2.097 170 D HA -0.070 4.571 4.640 0.002 0.000 0.197 170 D C 1.233 177.453 176.300 -0.134 0.000 0.984 170 D CA 0.963 54.920 54.000 -0.072 0.000 0.826 170 D CB -0.491 40.292 40.800 -0.029 0.000 0.973 170 D HN 0.727 nan 8.370 nan 0.000 0.460 174 N N 0.890 119.577 118.700 -0.022 0.000 2.142 174 N HA -0.122 4.619 4.740 0.002 0.000 0.186 174 N C 1.185 176.722 175.510 0.044 0.000 1.023 174 N CA 1.539 54.560 53.050 -0.048 0.000 0.852 174 N CB -0.026 38.377 38.487 -0.139 0.000 0.998 174 N HN 0.273 nan 8.380 nan 0.000 0.424 175 Y N 1.256 121.616 120.300 0.100 0.000 2.352 175 Y HA 0.006 4.557 4.550 0.003 0.000 0.292 175 Y C 2.576 178.586 175.900 0.184 0.000 1.136 175 Y CA 0.609 58.800 58.100 0.153 0.000 1.227 175 Y CB -0.670 37.957 38.460 0.278 0.000 0.991 175 Y HN 0.201 nan 8.280 nan 0.000 0.545 176 Q N -0.153 119.820 119.800 0.288 0.000 2.083 176 Q HA -0.185 4.156 4.340 0.002 0.000 0.198 176 Q C 2.211 178.296 176.000 0.141 0.000 0.969 176 Q CA 1.482 57.411 55.803 0.211 0.000 0.838 176 Q CB 0.005 28.792 28.738 0.082 0.000 0.900 176 Q HN 0.309 nan 8.270 nan 0.000 0.436 177 E N 0.388 120.646 120.200 0.097 0.000 2.153 177 E HA -0.162 4.189 4.350 0.002 0.000 0.194 177 E C 1.493 178.136 176.600 0.071 0.000 0.988 177 E CA 1.083 57.518 56.400 0.057 0.000 0.811 177 E CB -0.201 29.514 29.700 0.025 0.000 0.746 177 E HN 0.387 nan 8.360 nan 0.000 0.466 178 L N -0.931 120.352 121.223 0.100 0.000 2.465 178 L HA 0.106 4.447 4.340 0.002 0.000 0.224 178 L C 1.484 178.445 176.870 0.151 0.000 1.145 178 L CA 0.574 55.477 54.840 0.105 0.000 0.834 178 L CB -0.339 41.786 42.059 0.110 0.000 0.944 178 L HN 0.463 nan 8.230 nan 0.000 0.451 179 G N 0.340 109.232 108.800 0.153 0.000 2.142 179 G HA2 -0.249 3.712 3.960 0.002 0.000 0.225 179 G HA3 -0.249 3.712 3.960 0.002 0.000 0.225 179 G C 0.066 175.054 174.900 0.146 0.000 1.015 179 G CA -0.319 44.865 45.100 0.140 0.000 0.716 179 G HN 0.185 nan 8.290 nan 0.000 0.508 180 L N -0.321 121.011 121.223 0.181 0.000 2.418 180 L HA 0.577 4.918 4.340 0.002 0.000 0.265 180 L C 1.999 178.905 176.870 0.060 0.000 1.143 180 L CA 0.004 54.910 54.840 0.110 0.000 0.809 180 L CB 1.030 43.143 42.059 0.091 0.000 1.124 180 L HN 0.219 nan 8.230 nan 0.000 0.456 181 A N 1.759 124.532 122.820 -0.079 0.000 1.929 181 A HA 0.313 4.634 4.320 0.002 0.000 0.216 181 A C 0.943 178.241 177.584 -0.476 0.000 1.176 181 A CA 1.414 53.354 52.037 -0.163 0.000 0.628 181 A CB -0.280 18.623 19.000 -0.162 0.000 0.816 181 A HN 0.888 nan 8.150 nan 0.000 0.444 182 G N -2.700 105.678 108.800 -0.703 0.000 2.604 182 G HA2 0.464 4.425 3.960 0.002 0.000 0.242 182 G HA3 0.464 4.425 3.960 0.002 0.000 0.242 182 G C -1.316 173.061 174.900 -0.871 0.000 1.208 182 G CA 0.387 44.632 45.100 -1.424 0.000 0.912 182 G HN 1.041 nan 8.290 nan 0.000 0.502 183 V N -0.423 119.136 119.914 -0.591 0.000 3.178 183 V HA 0.781 4.902 4.120 0.002 0.000 0.302 183 V C -1.543 174.444 176.094 -0.179 0.000 1.262 183 V CA -0.855 61.309 62.300 -0.228 0.000 1.030 183 V CB 2.217 34.140 31.823 0.167 0.000 1.074 183 V HN 0.812 nan 8.190 nan 0.000 0.438 184 K N 4.592 124.915 120.400 -0.129 0.000 2.419 184 K HA 0.375 4.696 4.320 0.002 0.000 0.244 184 K C -1.304 175.291 176.600 -0.008 0.000 1.045 184 K CA -0.512 55.721 56.287 -0.090 0.000 1.004 184 K CB 0.544 32.987 32.500 -0.095 0.000 1.376 184 K HN 0.573 nan 8.250 nan 0.000 0.460 185 F N 3.908 123.787 119.950 -0.118 0.000 2.504 185 F HA 0.141 4.668 4.527 0.001 0.000 0.369 185 F C 0.350 176.060 175.800 -0.149 0.000 1.082 185 F CA 0.009 57.939 58.000 -0.117 0.000 1.216 185 F CB 0.573 39.525 39.000 -0.080 0.000 1.108 185 F HN 0.226 nan 8.300 nan 0.000 0.554 186 K N 5.683 125.702 120.400 -0.635 0.000 2.322 186 K HA 0.430 4.750 4.320 0.002 0.000 0.283 186 K C -0.105 176.195 176.600 -0.500 0.000 1.042 186 K CA -0.077 55.900 56.287 -0.517 0.000 0.958 186 K CB 1.148 33.263 32.500 -0.642 0.000 0.984 186 K HN 0.541 nan 8.250 nan 0.000 0.473 187 V N -1.977 117.845 119.914 -0.153 0.000 3.329 187 V HA 0.794 4.915 4.120 0.002 0.000 0.308 187 V C 0.884 177.037 176.094 0.098 0.000 1.375 187 V CA -0.141 62.191 62.300 0.053 0.000 1.015 187 V CB 0.778 32.740 31.823 0.232 0.000 1.155 187 V HN 0.762 nan 8.190 nan 0.000 0.479 188 G N -0.982 107.769 108.800 -0.081 0.000 2.199 188 G HA2 -0.133 3.828 3.960 0.002 0.000 0.254 188 G HA3 -0.133 3.828 3.960 0.002 0.000 0.254 188 G C 0.999 175.792 174.900 -0.179 0.000 0.982 188 G CA 0.758 45.451 45.100 -0.677 0.000 0.632 188 G HN 1.885 nan 8.290 nan 0.000 0.529 189 G N -0.369 108.504 108.800 0.121 0.000 2.608 189 G HA2 0.541 4.502 3.960 0.002 0.000 0.210 189 G HA3 0.541 4.502 3.960 0.002 0.000 0.210 189 G C 0.934 175.769 174.900 -0.110 0.000 1.139 189 G CA 0.784 45.773 45.100 -0.185 0.000 0.812 189 G HN 0.562 nan 8.290 nan 0.000 0.529 190 L N 0.366 121.651 121.223 0.102 0.000 2.687 190 L HA 0.525 4.866 4.340 0.002 0.000 0.252 190 L C 0.815 177.830 176.870 0.241 0.000 1.115 190 L CA -0.937 53.983 54.840 0.133 0.000 0.893 190 L CB 1.222 43.382 42.059 0.168 0.000 1.670 190 L HN 0.125 nan 8.230 nan 0.000 0.531 191 S N -0.694 115.101 115.700 0.158 0.000 2.646 191 S HA 0.441 4.912 4.470 0.002 0.000 0.276 191 S C 0.895 175.542 174.600 0.078 0.000 1.222 191 S CA -0.162 58.107 58.200 0.115 0.000 1.014 191 S CB 1.561 64.799 63.200 0.064 0.000 0.991 191 S HN 0.689 nan 8.310 nan 0.000 0.533 192 A N 2.549 125.356 122.820 -0.022 0.000 1.909 192 A HA -0.123 4.198 4.320 0.002 0.000 0.221 192 A C 2.451 180.035 177.584 0.001 0.000 1.223 192 A CA 2.786 54.785 52.037 -0.064 0.000 0.658 192 A CB -1.898 17.044 19.000 -0.096 0.000 0.831 192 A HN 1.540 nan 8.150 nan 0.000 0.462 193 A N -0.352 122.475 122.820 0.012 0.000 1.865 193 A HA -0.229 4.092 4.320 0.002 0.000 0.217 193 A C 1.918 179.529 177.584 0.045 0.000 1.191 193 A CA 1.899 53.949 52.037 0.022 0.000 0.623 193 A CB -0.775 18.237 19.000 0.020 0.000 0.826 193 A HN 0.715 nan 8.150 nan 0.000 0.444 194 E N -0.149 120.091 120.200 0.068 0.000 2.023 194 E HA -0.208 4.142 4.350 0.002 0.000 0.196 194 E C 1.489 178.168 176.600 0.132 0.000 1.003 194 E CA 1.212 57.669 56.400 0.095 0.000 0.809 194 E CB -0.401 29.363 29.700 0.107 0.000 0.755 194 E HN 0.519 nan 8.360 nan 0.000 0.449 195 D N 0.539 121.041 120.400 0.171 0.000 2.263 195 D HA -0.090 4.551 4.640 0.002 0.000 0.208 195 D C 1.835 178.217 176.300 0.138 0.000 0.971 195 D CA 1.039 55.170 54.000 0.218 0.000 0.867 195 D CB -0.081 40.905 40.800 0.309 0.000 0.929 195 D HN 0.189 nan 8.370 nan 0.000 0.492 196 A N 0.859 123.722 122.820 0.072 0.000 2.015 196 A HA 0.044 4.365 4.320 0.002 0.000 0.219 196 A C 2.290 179.881 177.584 0.012 0.000 1.163 196 A CA 1.619 53.668 52.037 0.019 0.000 0.646 196 A CB -0.293 18.707 19.000 -0.001 0.000 0.806 196 A HN 0.226 nan 8.150 nan 0.000 0.448 197 A N 0.221 123.063 122.820 0.036 0.000 1.854 197 A HA -0.109 4.212 4.320 0.002 0.000 0.214 197 A C 2.202 179.797 177.584 0.018 0.000 1.192 197 A CA 1.387 53.438 52.037 0.023 0.000 0.611 197 A CB -0.478 18.547 19.000 0.041 0.000 0.832 197 A HN 0.513 nan 8.150 nan 0.000 0.442 198 R N -0.308 120.241 120.500 0.082 0.000 2.103 198 R HA -0.124 4.217 4.340 0.002 0.000 0.242 198 R C 1.955 178.196 176.300 -0.098 0.000 1.142 198 R CA 1.817 57.992 56.100 0.124 0.000 0.960 198 R CB -0.615 29.893 30.300 0.346 0.000 0.858 198 R HN 0.588 nan 8.270 nan 0.000 0.439 199 I N 0.128 120.638 120.570 -0.100 0.000 2.286 199 I HA -0.246 3.924 4.170 0.002 0.000 0.248 199 I C 1.935 177.887 176.117 -0.274 0.000 1.115 199 I CA 1.315 62.429 61.300 -0.310 0.000 1.392 199 I CB -0.401 37.517 38.000 -0.138 0.000 1.065 199 I HN 0.202 nan 8.210 nan 0.000 0.418 200 T N 0.668 115.131 114.554 -0.152 0.000 2.857 200 T HA -0.059 4.292 4.350 0.002 0.000 0.266 200 T C 2.104 176.723 174.700 -0.135 0.000 1.048 200 T CA 1.229 63.258 62.100 -0.119 0.000 1.139 200 T CB -0.214 68.614 68.868 -0.067 0.000 0.874 200 T HN 0.459 nan 8.240 nan 0.000 0.455 201 A N 1.597 124.334 122.820 -0.138 0.000 1.902 201 A HA 0.128 4.449 4.320 0.002 0.000 0.217 201 A C 2.639 180.104 177.584 -0.198 0.000 1.181 201 A CA 1.846 53.806 52.037 -0.129 0.000 0.623 201 A CB -1.126 17.826 19.000 -0.080 0.000 0.818 201 A HN 0.499 nan 8.150 nan 0.000 0.443 202 A N -0.668 121.959 122.820 -0.321 0.000 1.858 202 A HA -0.174 4.147 4.320 0.002 0.000 0.216 202 A C 2.264 179.706 177.584 -0.238 0.000 1.190 202 A CA 1.611 53.434 52.037 -0.357 0.000 0.617 202 A CB -0.550 18.058 19.000 -0.653 0.000 0.827 202 A HN 0.362 nan 8.150 nan 0.000 0.443 203 R N 0.110 120.491 120.500 -0.198 0.000 2.103 203 R HA -0.172 4.169 4.340 0.002 0.000 0.242 203 R C 1.922 178.163 176.300 -0.099 0.000 1.142 203 R CA 2.066 58.099 56.100 -0.113 0.000 0.960 203 R CB -0.598 29.643 30.300 -0.098 0.000 0.858 203 R HN 0.790 nan 8.270 nan 0.000 0.439 204 E N -0.694 119.442 120.200 -0.107 0.000 2.152 204 E HA -0.061 4.290 4.350 0.002 0.000 0.192 204 E C 1.874 178.422 176.600 -0.087 0.000 0.983 204 E CA 0.893 57.245 56.400 -0.080 0.000 0.818 204 E CB -0.020 29.640 29.700 -0.067 0.000 0.758 204 E HN 0.324 nan 8.360 nan 0.000 0.467 205 A N 1.366 124.095 122.820 -0.151 0.000 1.898 205 A HA 0.084 4.405 4.320 0.002 0.000 0.214 205 A C 2.303 179.777 177.584 -0.184 0.000 1.183 205 A CA 1.353 53.267 52.037 -0.206 0.000 0.622 205 A CB -0.269 18.491 19.000 -0.399 0.000 0.824 205 A HN 0.261 nan 8.150 nan 0.000 0.444 206 A N -1.619 121.028 122.820 -0.290 0.000 1.984 206 A HA 0.479 4.800 4.320 0.002 0.000 0.214 206 A C 1.505 178.977 177.584 -0.187 0.000 1.173 206 A CA 1.444 53.228 52.037 -0.422 0.000 0.673 206 A CB -0.767 17.645 19.000 -0.980 0.000 0.830 206 A HN 2.097 nan 8.150 nan 0.000 0.453 207 G N -0.906 107.840 108.800 -0.090 0.000 2.631 207 G HA2 -0.091 3.870 3.960 0.002 0.000 0.504 207 G HA3 -0.091 3.870 3.960 0.002 0.000 0.504 207 G C -0.335 174.577 174.900 0.021 0.000 1.306 207 G CA 0.071 45.157 45.100 -0.024 0.000 0.897 207 G HN 0.073 nan 8.290 nan 0.000 0.520 208 D N -0.350 120.066 120.400 0.027 0.000 2.289 208 D HA 0.108 4.749 4.640 0.002 0.000 0.207 208 D C 1.164 177.504 176.300 0.066 0.000 0.966 208 D CA 1.057 55.079 54.000 0.037 0.000 0.868 208 D CB 0.083 40.894 40.800 0.018 0.000 0.943 208 D HN 0.391 nan 8.370 nan 0.000 0.514 209 D N -0.474 119.975 120.400 0.082 0.000 2.994 209 D HA 0.137 4.778 4.640 0.002 0.000 0.240 209 D C -1.258 175.171 176.300 0.214 0.000 1.195 209 D CA -0.117 53.944 54.000 0.101 0.000 0.957 209 D CB -0.570 40.274 40.800 0.074 0.000 1.105 209 D HN -0.122 nan 8.370 nan 0.000 0.477 210 F N 0.568 120.501 119.950 -0.028 0.000 2.622 210 F HA 0.382 4.911 4.527 0.002 0.000 0.318 210 F C -1.155 174.607 175.800 -0.065 0.000 1.135 210 F CA -1.069 56.911 58.000 -0.034 0.000 1.015 210 F CB 1.078 40.063 39.000 -0.024 0.000 1.275 210 F HN -0.188 nan 8.300 nan 0.000 0.457 211 I N 6.617 126.912 120.570 -0.459 0.000 2.416 211 I HA 0.297 4.468 4.170 0.002 0.000 0.288 211 I C -0.454 175.392 176.117 -0.453 0.000 1.051 211 I CA -0.036 61.026 61.300 -0.396 0.000 1.375 211 I CB 0.673 38.428 38.000 -0.408 0.000 1.407 211 I HN 0.379 nan 8.210 nan 0.000 0.516 212 I N 6.360 126.765 120.570 -0.275 0.000 2.439 212 I HA 0.310 4.480 4.170 0.002 0.000 0.283 212 I C -0.546 175.408 176.117 -0.271 0.000 1.023 212 I CA -0.293 60.878 61.300 -0.215 0.000 1.100 212 I CB 1.556 39.499 38.000 -0.096 0.000 1.238 212 I HN 0.555 nan 8.210 nan 0.000 0.445 213 C N 6.548 125.654 119.300 -0.323 0.000 2.399 213 C HA 0.694 5.154 4.460 0.002 0.000 0.348 213 C C 0.075 174.997 174.990 -0.113 0.000 1.183 213 C CA -0.639 58.143 59.018 -0.393 0.000 2.023 213 C CB 1.528 28.816 27.740 -0.752 0.000 2.361 213 C HN 0.688 nan 8.230 nan 0.000 0.521 214 I N 0.037 120.608 120.570 0.002 0.000 2.498 214 I HA 0.672 4.843 4.170 0.002 0.000 0.290 214 I C -1.371 174.890 176.117 0.239 0.000 1.032 214 I CA -0.133 61.221 61.300 0.091 0.000 1.073 214 I CB 1.769 39.743 38.000 -0.042 0.000 1.251 214 I HN 0.516 nan 8.210 nan 0.000 0.426 215 D N 4.651 125.163 120.400 0.187 0.000 2.391 215 D HA 0.667 5.308 4.640 0.002 0.000 0.245 215 D C 0.298 176.693 176.300 0.159 0.000 1.069 215 D CA -0.461 53.664 54.000 0.209 0.000 0.831 215 D CB 2.409 43.285 40.800 0.126 0.000 1.204 215 D HN 0.713 nan 8.370 nan 0.000 0.503 216 A N 3.775 126.718 122.820 0.205 0.000 2.252 216 A HA 0.155 4.476 4.320 0.002 0.000 0.213 216 A C 0.727 178.300 177.584 -0.019 0.000 1.188 216 A CA -0.103 51.968 52.037 0.057 0.000 0.863 216 A CB -0.217 18.830 19.000 0.078 0.000 0.893 216 A HN 0.701 nan 8.150 nan 0.000 0.495 217 N N 0.230 118.945 118.700 0.025 0.000 2.740 217 N HA -0.220 4.521 4.740 0.002 0.000 0.248 217 N C -0.547 174.970 175.510 0.012 0.000 1.062 217 N CA 1.262 54.325 53.050 0.022 0.000 0.704 217 N CB -1.753 36.759 38.487 0.041 0.000 0.968 217 N HN 0.787 nan 8.380 nan 0.000 0.547 218 Q N -3.682 116.113 119.800 -0.008 0.000 2.487 218 Q HA -0.228 4.113 4.340 0.002 0.000 0.279 218 Q C 1.172 177.173 176.000 0.003 0.000 1.228 218 Q CA 0.950 56.756 55.803 0.005 0.000 0.873 218 Q CB -1.902 26.878 28.738 0.070 0.000 1.260 218 Q HN 0.667 nan 8.270 nan 0.000 0.471 219 G N -1.134 107.613 108.800 -0.088 0.000 2.595 219 G HA2 0.056 4.016 3.960 0.002 0.000 0.213 219 G HA3 0.056 4.016 3.960 0.002 0.000 0.213 219 G C 0.088 174.953 174.900 -0.059 0.000 1.141 219 G CA 0.109 45.137 45.100 -0.120 0.000 0.806 219 G HN 0.222 nan 8.290 nan 0.000 0.530 220 Y N 0.695 121.036 120.300 0.070 0.000 2.354 220 Y HA 0.502 5.053 4.550 0.001 0.000 0.322 220 Y C 0.755 176.661 175.900 0.010 0.000 1.253 220 Y CA -1.174 56.960 58.100 0.057 0.000 1.272 220 Y CB 0.894 39.407 38.460 0.089 0.000 1.255 220 Y HN -0.195 nan 8.280 nan 0.000 0.500 221 K N 2.441 122.966 120.400 0.209 0.000 2.118 221 K HA 0.220 4.541 4.320 0.002 0.000 0.267 221 K C -1.897 174.736 176.600 0.055 0.000 0.991 221 K CA -1.591 54.749 56.287 0.089 0.000 0.916 221 K CB 0.904 33.448 32.500 0.073 0.000 1.041 221 K HN 0.291 nan 8.250 nan 0.000 0.455 222 P HA -0.324 nan 4.420 nan 0.000 0.219 222 P C 0.918 178.209 177.300 -0.015 0.000 1.158 222 P CA 1.865 64.949 63.100 -0.026 0.000 0.895 222 P CB 0.157 31.831 31.700 -0.043 0.000 0.792 223 A N -1.221 121.595 122.820 -0.007 0.000 1.930 223 A HA -0.143 4.178 4.320 0.002 0.000 0.217 223 A C 2.314 179.882 177.584 -0.027 0.000 1.175 223 A CA 1.758 53.789 52.037 -0.010 0.000 0.627 223 A CB -1.565 17.433 19.000 -0.003 0.000 0.815 223 A HN 0.062 nan 8.150 nan 0.000 0.443 224 V N -0.211 119.679 119.914 -0.040 0.000 2.307 224 V HA -0.208 3.912 4.120 0.002 0.000 0.245 224 V C 3.052 179.008 176.094 -0.230 0.000 1.045 224 V CA 1.842 64.067 62.300 -0.126 0.000 1.024 224 V CB -1.252 30.500 31.823 -0.118 0.000 0.651 224 V HN 0.591 nan 8.190 nan 0.000 0.449 225 A N -0.185 122.536 122.820 -0.167 0.000 1.933 225 A HA -0.156 4.165 4.320 0.002 0.000 0.218 225 A C 2.392 180.045 177.584 0.116 0.000 1.175 225 A CA 2.076 54.106 52.037 -0.013 0.000 0.628 225 A CB -0.657 18.369 19.000 0.044 0.000 0.814 225 A HN 0.337 nan 8.150 nan 0.000 0.444 226 V N 0.527 120.462 119.914 0.036 0.000 2.261 226 V HA -0.249 3.872 4.120 0.002 0.000 0.246 226 V C 2.463 178.579 176.094 0.038 0.000 1.047 226 V CA 2.270 64.601 62.300 0.051 0.000 1.015 226 V CB -0.749 31.087 31.823 0.021 0.000 0.642 226 V HN 0.644 nan 8.190 nan 0.000 0.446 227 D N 0.089 120.486 120.400 -0.005 0.000 2.133 227 D HA -0.214 4.427 4.640 0.002 0.000 0.192 227 D C 2.086 178.371 176.300 -0.025 0.000 1.001 227 D CA 1.894 55.882 54.000 -0.020 0.000 0.844 227 D CB -0.123 40.650 40.800 -0.045 0.000 0.944 227 D HN 0.329 nan 8.370 nan 0.000 0.447 228 L N 0.502 121.694 121.223 -0.051 0.000 2.027 228 L HA -0.113 4.228 4.340 0.002 0.000 0.206 228 L C 2.540 179.389 176.870 -0.034 0.000 1.074 228 L CA 2.271 57.070 54.840 -0.068 0.000 0.745 228 L CB -1.204 40.771 42.059 -0.140 0.000 0.898 228 L HN -0.018 nan 8.230 nan 0.000 0.433 229 S N -0.616 115.124 115.700 0.067 0.000 2.387 229 S HA -0.267 4.204 4.470 0.002 0.000 0.230 229 S C 2.196 176.821 174.600 0.042 0.000 1.035 229 S CA 1.771 60.029 58.200 0.096 0.000 1.014 229 S CB -0.286 63.058 63.200 0.240 0.000 0.836 229 S HN 0.573 nan 8.310 nan 0.000 0.466 230 R N -0.128 120.392 120.500 0.034 0.000 2.119 230 R HA 0.184 4.525 4.340 0.002 0.000 0.222 230 R C 2.658 178.959 176.300 0.002 0.000 1.088 230 R CA 0.907 57.019 56.100 0.020 0.000 0.984 230 R CB -0.147 30.165 30.300 0.020 0.000 0.884 230 R HN 0.363 nan 8.270 nan 0.000 0.447 231 R N 0.832 121.325 120.500 -0.011 0.000 2.148 231 R HA -0.011 4.330 4.340 0.002 0.000 0.223 231 R C 1.785 178.068 176.300 -0.028 0.000 1.088 231 R CA 1.045 57.134 56.100 -0.019 0.000 0.985 231 R CB -0.027 30.258 30.300 -0.025 0.000 0.880 231 R HN 0.344 nan 8.270 nan 0.000 0.451 232 I N -3.905 116.641 120.570 -0.039 0.000 3.927 232 I HA 0.381 4.552 4.170 0.002 0.000 0.332 232 I C 1.288 177.385 176.117 -0.034 0.000 1.485 232 I CA -0.133 61.137 61.300 -0.050 0.000 1.131 232 I CB 0.728 38.676 38.000 -0.087 0.000 1.092 232 I HN -0.170 nan 8.210 nan 0.000 0.410 233 A N 0.722 123.533 122.820 -0.014 0.000 2.178 233 A HA -0.171 4.150 4.320 0.002 0.000 0.218 233 A C 1.784 179.366 177.584 -0.003 0.000 1.157 233 A CA 1.599 53.637 52.037 0.001 0.000 0.689 233 A CB -0.405 18.602 19.000 0.012 0.000 0.787 233 A HN 0.575 nan 8.150 nan 0.000 0.465 234 D N -1.067 119.325 120.400 -0.013 0.000 2.431 234 D HA 0.210 4.851 4.640 0.002 0.000 0.213 234 D C 1.005 177.292 176.300 -0.021 0.000 1.130 234 D CA 0.056 54.048 54.000 -0.013 0.000 0.834 234 D CB 0.315 41.108 40.800 -0.012 0.000 0.985 234 D HN 0.429 nan 8.370 nan 0.000 0.504 235 L N 0.127 121.331 121.223 -0.032 0.000 2.607 235 L HA 0.131 4.472 4.340 0.002 0.000 0.228 235 L C 0.324 177.170 176.870 -0.040 0.000 1.123 235 L CA -0.108 54.706 54.840 -0.043 0.000 0.890 235 L CB -0.227 41.792 42.059 -0.066 0.000 1.103 235 L HN -0.091 nan 8.230 nan 0.000 0.468 236 N N 1.506 120.189 118.700 -0.029 0.000 2.726 236 N HA -0.179 4.561 4.740 0.002 0.000 0.253 236 N C -0.617 174.866 175.510 -0.044 0.000 1.059 236 N CA 0.184 53.219 53.050 -0.025 0.000 0.701 236 N CB -0.728 37.747 38.487 -0.019 0.000 0.899 236 N HN 0.048 nan 8.380 nan 0.000 0.548 237 I N 1.059 121.601 120.570 -0.046 0.000 2.416 237 I HA 0.150 4.321 4.170 0.002 0.000 0.288 237 I C 1.904 177.992 176.117 -0.049 0.000 1.051 237 I CA -0.102 61.155 61.300 -0.071 0.000 1.375 237 I CB 1.238 39.194 38.000 -0.074 0.000 1.407 237 I HN 0.339 nan 8.210 nan 0.000 0.516 238 R N 6.494 126.914 120.500 -0.134 0.000 2.083 238 R HA -0.121 4.220 4.340 0.002 0.000 0.237 238 R C -0.657 175.708 176.300 0.108 0.000 1.137 238 R CA 1.632 57.655 56.100 -0.129 0.000 0.951 238 R CB 0.112 30.150 30.300 -0.437 0.000 0.851 238 R HN 0.761 nan 8.270 nan 0.000 0.434 239 W N -3.569 117.754 121.300 0.038 0.000 3.161 239 W HA 0.288 4.949 4.660 0.002 0.000 0.314 239 W C -1.900 174.714 176.519 0.159 0.000 1.245 239 W CA -2.019 55.378 57.345 0.087 0.000 1.191 239 W CB -0.107 29.394 29.460 0.068 0.000 1.392 239 W HN -0.138 nan 8.180 nan 0.000 0.568 240 F N 3.317 123.498 119.950 0.386 0.000 2.293 240 F HA 0.361 4.889 4.527 0.002 0.000 0.370 240 F C 0.413 176.353 175.800 0.234 0.000 1.090 240 F CA -0.808 57.351 58.000 0.266 0.000 1.133 240 F CB 0.610 39.707 39.000 0.161 0.000 1.360 240 F HN 0.589 nan 8.300 nan 0.000 0.489 241 E N 5.588 126.163 120.200 0.625 0.000 2.290 241 E HA 0.026 4.377 4.350 0.002 0.000 0.277 241 E C -0.153 176.530 176.600 0.139 0.000 1.035 241 E CA -0.111 56.459 56.400 0.284 0.000 0.873 241 E CB 0.542 30.451 29.700 0.348 0.000 1.029 241 E HN 0.628 nan 8.360 nan 0.000 0.419 242 E N 3.587 123.772 120.200 -0.025 0.000 2.160 242 E HA -0.197 4.154 4.350 0.002 0.000 0.180 242 E C -1.814 174.714 176.600 -0.119 0.000 1.452 242 E CA 0.102 56.455 56.400 -0.080 0.000 0.683 242 E CB -0.484 29.195 29.700 -0.036 0.000 1.072 242 E HN 0.579 nan 8.360 nan 0.000 0.332 243 P HA -0.125 nan 4.420 nan 0.000 0.218 243 P C 0.895 178.113 177.300 -0.136 0.000 1.149 243 P CA 1.460 64.269 63.100 -0.484 0.000 0.817 243 P CB 0.110 31.049 31.700 -1.267 0.000 0.785 244 V N -3.854 115.974 119.914 -0.143 0.000 3.103 244 V HA 0.468 4.589 4.120 0.002 0.000 0.318 244 V C 0.155 176.205 176.094 -0.074 0.000 1.114 244 V CA -1.444 60.809 62.300 -0.078 0.000 1.020 244 V CB 1.468 33.214 31.823 -0.129 0.000 1.085 244 V HN -0.130 nan 8.190 nan 0.000 0.446 245 E N 1.999 122.152 120.200 -0.078 0.000 2.458 245 E HA -0.073 4.278 4.350 0.002 0.000 0.264 245 E C 0.847 177.355 176.600 -0.152 0.000 1.097 245 E CA 0.779 57.138 56.400 -0.068 0.000 0.973 245 E CB 0.435 30.080 29.700 -0.092 0.000 0.963 245 E HN 0.945 nan 8.360 nan 0.000 0.451 246 W N 2.957 124.191 121.300 -0.109 0.000 2.388 246 W HA -0.208 4.453 4.660 0.001 0.000 0.294 246 W C 1.615 178.047 176.519 -0.144 0.000 1.212 246 W CA 1.501 58.779 57.345 -0.111 0.000 1.271 246 W CB -0.993 28.447 29.460 -0.035 0.000 1.126 246 W HN 0.797 nan 8.180 nan 0.000 0.535 247 H N 0.938 119.428 119.070 -0.966 0.000 2.387 247 H HA -0.121 4.436 4.556 0.001 0.000 0.299 247 H C 1.107 176.216 175.328 -0.365 0.000 1.099 247 H CA 1.927 57.437 56.048 -0.897 0.000 1.315 247 H CB -0.907 28.161 29.762 -1.157 0.000 1.380 247 H HN 0.210 nan 8.280 nan 0.000 0.513 248 N N 0.282 118.619 118.700 -0.605 0.000 2.536 248 N HA -0.010 4.731 4.740 0.002 0.000 0.286 248 N C 0.369 175.705 175.510 -0.289 0.000 1.577 248 N CA 0.254 53.115 53.050 -0.316 0.000 0.883 248 N CB 0.210 38.563 38.487 -0.224 0.000 1.390 248 N HN 0.414 nan 8.380 nan 0.000 0.491 249 D N 0.306 120.546 120.400 -0.267 0.000 2.149 249 D HA -0.247 4.394 4.640 0.002 0.000 0.198 249 D C 1.179 177.372 176.300 -0.178 0.000 0.990 249 D CA 1.362 55.238 54.000 -0.207 0.000 0.839 249 D CB 0.079 40.793 40.800 -0.144 0.000 0.948 249 D HN 0.344 nan 8.370 nan 0.000 0.460 250 K N 0.383 120.688 120.400 -0.157 0.000 1.978 250 K HA -0.098 4.223 4.320 0.002 0.000 0.214 250 K C 2.589 179.097 176.600 -0.154 0.000 1.049 250 K CA 1.510 57.706 56.287 -0.152 0.000 0.939 250 K CB -0.172 32.249 32.500 -0.131 0.000 0.721 250 K HN 0.077 nan 8.250 nan 0.000 0.441 251 R N 0.818 121.238 120.500 -0.134 0.000 2.115 251 R HA 0.013 4.353 4.340 0.002 0.000 0.230 251 R C 1.235 177.456 176.300 -0.132 0.000 1.111 251 R CA 0.442 56.472 56.100 -0.117 0.000 0.976 251 R CB -0.085 30.163 30.300 -0.087 0.000 0.870 251 R HN 0.063 nan 8.270 nan 0.000 0.445 255 D N 1.121 121.395 120.400 -0.211 0.000 2.123 255 D HA -0.037 4.604 4.640 0.002 0.000 0.200 255 D C 1.798 178.048 176.300 -0.084 0.000 0.976 255 D CA 1.722 55.666 54.000 -0.092 0.000 0.831 255 D CB 0.118 40.888 40.800 -0.049 0.000 0.974 255 D HN 0.135 nan 8.370 nan 0.000 0.469 256 V N 1.125 120.967 119.914 -0.120 0.000 2.490 256 V HA -0.214 3.907 4.120 0.002 0.000 0.250 256 V C 2.533 178.591 176.094 -0.059 0.000 1.061 256 V CA 1.411 63.660 62.300 -0.084 0.000 1.064 256 V CB -0.398 31.331 31.823 -0.156 0.000 0.670 256 V HN 0.126 nan 8.190 nan 0.000 0.461 257 R N -1.065 119.340 120.500 -0.158 0.000 2.062 257 R HA -0.126 4.215 4.340 0.002 0.000 0.229 257 R C 2.279 178.578 176.300 -0.001 0.000 1.128 257 R CA 1.612 57.625 56.100 -0.145 0.000 0.960 257 R CB -0.156 29.934 30.300 -0.351 0.000 0.855 257 R HN 0.511 nan 8.270 nan 0.000 0.432 258 Y N 0.194 120.494 120.300 0.000 0.000 2.519 258 Y HA 0.074 4.625 4.550 0.002 0.000 0.287 258 Y C 1.714 177.619 175.900 0.008 0.000 1.128 258 Y CA 0.503 58.605 58.100 0.003 0.000 1.282 258 Y CB 0.019 38.476 38.460 -0.006 0.000 1.027 258 Y HN 0.163 nan 8.280 nan 0.000 0.551 259 Q N -0.853 119.033 119.800 0.145 0.000 2.378 259 Q HA 0.217 4.558 4.340 0.002 0.000 0.216 259 Q C 1.355 177.401 176.000 0.077 0.000 0.892 259 Q CA 0.251 56.109 55.803 0.091 0.000 0.931 259 Q CB 0.537 29.311 28.738 0.060 0.000 1.086 259 Q HN 0.346 nan 8.270 nan 0.000 0.528 260 G N -0.322 108.529 108.800 0.085 0.000 2.525 260 G HA2 0.240 4.201 3.960 0.002 0.000 0.287 260 G HA3 0.240 4.201 3.960 0.002 0.000 0.287 260 G C 0.232 175.189 174.900 0.096 0.000 1.350 260 G CA -0.373 44.785 45.100 0.096 0.000 1.039 260 G HN 0.048 nan 8.290 nan 0.000 0.513 261 S N -1.604 114.155 115.700 0.097 0.000 2.578 261 S HA 0.237 4.708 4.470 0.002 0.000 0.228 261 S C 0.181 174.836 174.600 0.091 0.000 1.022 261 S CA -0.094 58.154 58.200 0.080 0.000 0.967 261 S CB 0.667 63.899 63.200 0.054 0.000 0.914 261 S HN 0.611 nan 8.310 nan 0.000 0.515 262 V N 3.729 123.720 119.914 0.127 0.000 2.680 262 V HA 0.598 4.719 4.120 0.002 0.000 0.309 262 V C -2.831 173.375 176.094 0.187 0.000 1.052 262 V CA -2.522 59.866 62.300 0.147 0.000 0.908 262 V CB 1.879 33.786 31.823 0.140 0.000 1.001 262 V HN -0.037 nan 8.190 nan 0.000 0.431 263 P HA 0.155 nan 4.420 nan 0.000 0.268 263 P C -0.641 176.781 177.300 0.204 0.000 1.205 263 P CA 0.198 63.400 63.100 0.171 0.000 0.771 263 P CB 0.932 32.739 31.700 0.178 0.000 0.858 264 V N 3.130 123.092 119.914 0.081 0.000 2.539 264 V HA 0.323 4.444 4.120 0.002 0.000 0.292 264 V C 0.515 176.542 176.094 -0.112 0.000 1.045 264 V CA -0.250 62.056 62.300 0.011 0.000 0.945 264 V CB 1.714 33.481 31.823 -0.094 0.000 0.993 264 V HN 0.817 nan 8.190 nan 0.000 0.464 265 C N 4.485 123.675 119.300 -0.183 0.000 2.626 265 C HA 0.992 5.453 4.460 0.002 0.000 0.310 265 C C -0.052 174.775 174.990 -0.271 0.000 1.191 265 C CA 0.306 59.083 59.018 -0.403 0.000 1.517 265 C CB 0.355 27.497 27.740 -0.997 0.000 2.102 265 C HN 1.292 nan 8.230 nan 0.000 0.479 266 A N 3.024 125.690 122.820 -0.256 0.000 2.540 266 A HA 0.886 5.207 4.320 0.002 0.000 0.291 266 A C 0.212 177.715 177.584 -0.134 0.000 1.083 266 A CA 0.237 52.172 52.037 -0.168 0.000 0.650 266 A CB 0.331 19.239 19.000 -0.153 0.000 1.292 266 A HN 2.448 nan 8.150 nan 0.000 0.435 267 G N -0.990 107.769 108.800 -0.068 0.000 3.345 267 G HA2 -0.120 3.841 3.960 0.002 0.000 0.199 267 G HA3 -0.120 3.841 3.960 0.002 0.000 0.199 267 G C 1.092 176.079 174.900 0.146 0.000 1.057 267 G CA 1.128 46.235 45.100 0.011 0.000 0.865 267 G HN 1.569 nan 8.290 nan 0.000 0.449 268 Q N 0.408 120.274 119.800 0.111 0.000 2.268 268 Q HA -0.086 4.255 4.340 0.002 0.000 0.210 268 Q C 1.798 177.895 176.000 0.163 0.000 0.988 268 Q CA 2.257 58.169 55.803 0.183 0.000 0.883 268 Q CB -0.734 28.041 28.738 0.062 0.000 0.911 268 Q HN 0.404 nan 8.270 nan 0.000 0.430 269 T N 0.623 115.198 114.554 0.036 0.000 3.113 269 T HA 0.042 4.393 4.350 0.002 0.000 0.256 269 T C 0.164 174.748 174.700 -0.194 0.000 1.131 269 T CA 0.175 62.214 62.100 -0.102 0.000 1.074 269 T CB 0.109 68.932 68.868 -0.075 0.000 0.944 269 T HN 0.284 nan 8.240 nan 0.000 0.516 270 E N 0.627 120.801 120.200 -0.045 0.000 2.374 270 E HA 0.206 4.557 4.350 0.002 0.000 0.260 270 E C 0.283 176.993 176.600 0.184 0.000 1.101 270 E CA -0.321 56.060 56.400 -0.032 0.000 0.907 270 E CB 0.467 30.180 29.700 0.023 0.000 1.014 270 E HN 0.103 nan 8.360 nan 0.000 0.427 271 F N -0.302 119.674 119.950 0.044 0.000 2.374 271 F HA 0.008 4.536 4.527 0.001 0.000 0.291 271 F C 1.466 177.420 175.800 0.258 0.000 1.084 271 F CA 0.143 58.176 58.000 0.056 0.000 1.413 271 F CB -0.160 38.838 39.000 -0.002 0.000 1.099 271 F HN 0.278 nan 8.300 nan 0.000 0.534 272 S N -1.513 114.447 115.700 0.433 0.000 2.794 272 S HA 0.717 5.188 4.470 0.002 0.000 0.299 272 S C 0.823 175.400 174.600 -0.039 0.000 1.179 272 S CA -0.237 58.175 58.200 0.354 0.000 0.838 272 S CB 1.302 64.685 63.200 0.305 0.000 1.206 272 S HN 0.021 nan 8.310 nan 0.000 0.523 273 A N 1.103 123.852 122.820 -0.119 0.000 1.972 273 A HA 0.057 4.378 4.320 0.002 0.000 0.219 273 A C 2.098 179.542 177.584 -0.233 0.000 1.169 273 A CA 1.987 53.818 52.037 -0.344 0.000 0.635 273 A CB -1.502 17.373 19.000 -0.209 0.000 0.810 273 A HN 0.803 nan 8.150 nan 0.000 0.446 274 S N -0.388 115.255 115.700 -0.096 0.000 2.399 274 S HA -0.054 4.417 4.470 0.002 0.000 0.231 274 S C 1.996 176.533 174.600 -0.104 0.000 1.022 274 S CA 1.027 59.185 58.200 -0.071 0.000 0.983 274 S CB -0.476 62.722 63.200 -0.004 0.000 0.803 274 S HN 0.766 nan 8.310 nan 0.000 0.480 275 G N 0.106 108.842 108.800 -0.107 0.000 2.421 275 G HA2 -0.160 3.801 3.960 0.002 0.000 0.217 275 G HA3 -0.160 3.801 3.960 0.002 0.000 0.217 275 G C 1.411 176.191 174.900 -0.199 0.000 1.143 275 G CA 0.945 45.969 45.100 -0.127 0.000 0.784 275 G HN 0.576 nan 8.290 nan 0.000 0.541 276 C N -0.358 118.764 119.300 -0.296 0.000 2.464 276 C HA 0.203 4.664 4.460 0.002 0.000 0.278 276 C C 2.705 177.495 174.990 -0.332 0.000 1.375 276 C CA 0.401 59.208 59.018 -0.350 0.000 1.761 276 C CB -0.592 26.828 27.740 -0.535 0.000 1.944 276 C HN 0.554 nan 8.230 nan 0.000 0.509 277 R N 1.370 121.698 120.500 -0.287 0.000 2.075 277 R HA -0.115 4.226 4.340 0.002 0.000 0.232 277 R C 1.476 177.608 176.300 -0.279 0.000 1.126 277 R CA 1.764 57.700 56.100 -0.272 0.000 0.963 277 R CB -0.346 29.873 30.300 -0.134 0.000 0.858 277 R HN 0.384 nan 8.270 nan 0.000 0.435 278 D N 0.771 121.053 120.400 -0.198 0.000 2.144 278 D HA -0.115 4.526 4.640 0.002 0.000 0.199 278 D C 0.856 177.038 176.300 -0.197 0.000 0.984 278 D CA 0.565 54.469 54.000 -0.160 0.000 0.834 278 D CB -0.191 40.537 40.800 -0.120 0.000 0.955 278 D HN 0.079 nan 8.370 nan 0.000 0.465 282 T N 0.042 114.527 114.554 -0.115 0.000 3.035 282 T HA 0.244 4.595 4.350 0.002 0.000 0.268 282 T C 1.327 175.990 174.700 -0.061 0.000 1.109 282 T CA 1.144 63.197 62.100 -0.078 0.000 1.119 282 T CB -0.179 68.623 68.868 -0.110 0.000 0.900 282 T HN 0.612 nan 8.240 nan 0.000 0.503 283 G N 0.863 109.612 108.800 -0.085 0.000 2.182 283 G HA2 -0.139 3.821 3.960 0.002 0.000 0.248 283 G HA3 -0.139 3.821 3.960 0.002 0.000 0.248 283 G C 0.694 175.477 174.900 -0.195 0.000 1.042 283 G CA 0.230 45.304 45.100 -0.043 0.000 0.775 283 G HN 0.682 nan 8.290 nan 0.000 0.501 284 A N -0.759 121.932 122.820 -0.214 0.000 2.147 284 A HA 0.680 5.001 4.320 0.002 0.000 0.211 284 A C 1.228 178.673 177.584 -0.233 0.000 1.160 284 A CA 1.295 53.179 52.037 -0.255 0.000 0.781 284 A CB -0.025 18.843 19.000 -0.219 0.000 0.842 284 A HN 1.599 nan 8.150 nan 0.000 0.475 285 I N -5.892 114.558 120.570 -0.200 0.000 3.042 285 I HA 0.543 4.714 4.170 0.002 0.000 0.310 285 I C -0.802 175.239 176.117 -0.127 0.000 1.117 285 I CA -0.843 60.350 61.300 -0.177 0.000 1.003 285 I CB 1.847 39.723 38.000 -0.206 0.000 1.228 285 I HN -0.169 nan 8.210 nan 0.000 0.443 286 D N 1.829 122.161 120.400 -0.113 0.000 2.470 286 D HA 0.221 4.862 4.640 0.002 0.000 0.238 286 D C 0.009 176.245 176.300 -0.107 0.000 1.054 286 D CA 0.987 54.952 54.000 -0.060 0.000 0.896 286 D CB 1.859 42.660 40.800 0.001 0.000 1.118 286 D HN 0.294 nan 8.370 nan 0.000 0.497 287 V N 1.238 121.021 119.914 -0.219 0.000 2.638 287 V HA 0.240 4.361 4.120 0.002 0.000 0.306 287 V C -0.540 175.342 176.094 -0.354 0.000 1.052 287 V CA -1.012 61.087 62.300 -0.335 0.000 0.885 287 V CB 2.578 34.006 31.823 -0.658 0.000 0.999 287 V HN 0.132 nan 8.190 nan 0.000 0.424 288 C N 5.613 124.747 119.300 -0.276 0.000 2.273 288 C HA 0.561 5.022 4.460 0.002 0.000 0.328 288 C C 0.767 175.665 174.990 -0.154 0.000 1.275 288 C CA -0.501 58.382 59.018 -0.225 0.000 1.704 288 C CB 0.128 27.727 27.740 -0.235 0.000 2.326 288 C HN 0.990 nan 8.230 nan 0.000 0.517 289 N N 4.438 123.083 118.700 -0.092 0.000 2.538 289 N HA 0.080 4.821 4.740 0.002 0.000 0.291 289 N C -0.498 175.098 175.510 0.143 0.000 1.323 289 N CA -0.559 52.508 53.050 0.029 0.000 0.934 289 N CB -0.286 38.188 38.487 -0.022 0.000 1.255 289 N HN 0.581 nan 8.380 nan 0.000 0.509 290 F N 2.154 122.093 119.950 -0.018 0.000 2.612 290 F HA 0.021 4.549 4.527 0.002 0.000 0.389 290 F C 0.456 176.299 175.800 0.072 0.000 1.055 290 F CA -0.168 57.849 58.000 0.027 0.000 1.232 290 F CB 0.353 39.306 39.000 -0.078 0.000 1.044 290 F HN 0.136 nan 8.300 nan 0.000 0.560 291 D N 3.877 124.118 120.400 -0.265 0.000 2.313 291 D HA 0.100 4.741 4.640 0.002 0.000 0.239 291 D C 0.969 177.056 176.300 -0.355 0.000 1.142 291 D CA 0.233 53.996 54.000 -0.394 0.000 0.847 291 D CB 1.300 42.139 40.800 0.065 0.000 1.082 291 D HN 0.552 nan 8.370 nan 0.000 0.480 292 S N 2.099 117.724 115.700 -0.124 0.000 2.383 292 S HA -0.138 4.333 4.470 0.002 0.000 0.227 292 S C 1.728 176.369 174.600 0.067 0.000 1.026 292 S CA 0.715 58.926 58.200 0.018 0.000 0.981 292 S CB -0.143 63.109 63.200 0.087 0.000 0.818 292 S HN 0.324 nan 8.310 nan 0.000 0.472 293 S N -0.253 115.507 115.700 0.099 0.000 2.474 293 S HA 0.029 4.499 4.470 0.002 0.000 0.235 293 S C 0.948 175.660 174.600 0.186 0.000 0.997 293 S CA 0.709 58.973 58.200 0.107 0.000 0.949 293 S CB -0.329 62.902 63.200 0.051 0.000 0.766 293 S HN 0.781 nan 8.310 nan 0.000 0.517 294 W N 1.599 122.870 121.300 -0.048 0.000 2.993 294 W HA 0.390 5.051 4.660 0.002 0.000 0.290 294 W C 0.558 177.053 176.519 -0.040 0.000 1.203 294 W CA -0.586 56.741 57.345 -0.029 0.000 1.582 294 W CB -0.048 29.405 29.460 -0.011 0.000 1.033 294 W HN 0.031 nan 8.180 nan 0.000 0.594 295 S N -0.300 115.438 115.700 0.063 0.000 2.711 295 S HA 0.438 4.909 4.470 0.002 0.000 0.247 295 S C 0.856 175.597 174.600 0.234 0.000 1.079 295 S CA 0.245 58.464 58.200 0.031 0.000 1.050 295 S CB 0.277 63.269 63.200 -0.347 0.000 0.885 295 S HN 0.294 nan 8.310 nan 0.000 0.498 296 G N 1.064 110.019 108.800 0.258 0.000 2.131 296 G HA2 0.198 4.159 3.960 0.002 0.000 0.223 296 G HA3 0.198 4.159 3.960 0.002 0.000 0.223 296 G C 0.580 175.794 174.900 0.523 0.000 0.990 296 G CA -0.194 45.160 45.100 0.422 0.000 0.671 296 G HN 1.434 nan 8.290 nan 0.000 0.521 297 G N -1.269 107.731 108.800 0.334 0.000 2.796 297 G HA2 0.141 4.102 3.960 0.002 0.000 0.571 297 G HA3 0.141 4.102 3.960 0.002 0.000 0.571 297 G C -0.968 174.071 174.900 0.233 0.000 1.370 297 G CA 0.171 45.456 45.100 0.307 0.000 0.856 297 G HN 0.555 nan 8.290 nan 0.000 0.538 298 P HA -0.029 nan 4.420 nan 0.000 0.218 298 P C 2.082 179.322 177.300 -0.100 0.000 1.148 298 P CA 2.381 65.358 63.100 -0.206 0.000 0.822 298 P CB -0.067 31.188 31.700 -0.743 0.000 0.784 299 T N -0.747 113.874 114.554 0.111 0.000 2.759 299 T HA -0.178 4.173 4.350 0.002 0.000 0.269 299 T C 1.849 176.413 174.700 -0.226 0.000 1.042 299 T CA 1.743 63.815 62.100 -0.046 0.000 1.140 299 T CB -0.825 67.844 68.868 -0.332 0.000 0.864 299 T HN 0.084 nan 8.240 nan 0.000 0.455 300 A N -0.025 122.752 122.820 -0.072 0.000 1.898 300 A HA -0.005 4.316 4.320 0.002 0.000 0.214 300 A C 2.038 179.789 177.584 0.278 0.000 1.183 300 A CA 1.031 53.126 52.037 0.097 0.000 0.622 300 A CB -1.061 18.201 19.000 0.437 0.000 0.824 300 A HN 0.687 nan 8.150 nan 0.000 0.444 301 W N 0.493 121.889 121.300 0.161 0.000 2.402 301 W HA -0.066 4.595 4.660 0.002 0.000 0.286 301 W C 1.558 178.070 176.519 -0.013 0.000 1.221 301 W CA 1.496 58.963 57.345 0.203 0.000 1.257 301 W CB -0.040 29.462 29.460 0.070 0.000 1.120 301 W HN 0.237 nan 8.180 nan 0.000 0.551 302 L N 0.076 121.389 121.223 0.150 0.000 2.313 302 L HA -0.061 4.280 4.340 0.002 0.000 0.214 302 L C 2.468 179.272 176.870 -0.111 0.000 1.119 302 L CA 0.927 55.764 54.840 -0.005 0.000 0.809 302 L CB -0.549 41.441 42.059 -0.115 0.000 0.933 302 L HN -0.071 nan 8.230 nan 0.000 0.449 303 R N -0.884 119.541 120.500 -0.126 0.000 2.075 303 R HA -0.066 4.275 4.340 0.002 0.000 0.226 303 R C 2.271 178.447 176.300 -0.207 0.000 1.114 303 R CA 1.626 57.637 56.100 -0.148 0.000 0.972 303 R CB -0.457 29.749 30.300 -0.156 0.000 0.869 303 R HN 0.236 nan 8.270 nan 0.000 0.437 304 T N 1.208 115.581 114.554 -0.302 0.000 2.684 304 T HA -0.176 4.175 4.350 0.002 0.000 0.267 304 T C 1.996 176.451 174.700 -0.408 0.000 1.036 304 T CA 1.484 63.319 62.100 -0.443 0.000 1.148 304 T CB -0.361 68.080 68.868 -0.712 0.000 0.863 304 T HN 0.366 nan 8.240 nan 0.000 0.436 305 A N 1.726 124.228 122.820 -0.530 0.000 1.903 305 A HA -0.059 4.262 4.320 0.002 0.000 0.219 305 A C 2.671 180.222 177.584 -0.055 0.000 1.191 305 A CA 2.310 54.111 52.037 -0.393 0.000 0.638 305 A CB -1.299 17.440 19.000 -0.436 0.000 0.823 305 A HN 0.549 nan 8.150 nan 0.000 0.451 306 A N -0.294 122.468 122.820 -0.097 0.000 1.902 306 A HA -0.077 4.244 4.320 0.002 0.000 0.217 306 A C 2.103 179.639 177.584 -0.080 0.000 1.181 306 A CA 1.560 53.552 52.037 -0.075 0.000 0.623 306 A CB -0.646 18.313 19.000 -0.068 0.000 0.818 306 A HN 0.550 nan 8.150 nan 0.000 0.443 307 I N -0.237 120.285 120.570 -0.080 0.000 2.394 307 I HA -0.231 3.940 4.170 0.002 0.000 0.251 307 I C 2.854 179.008 176.117 0.061 0.000 1.136 307 I CA 0.869 62.160 61.300 -0.014 0.000 1.425 307 I CB -0.368 37.615 38.000 -0.027 0.000 1.079 307 I HN 0.338 nan 8.210 nan 0.000 0.425 308 A N 1.200 124.014 122.820 -0.009 0.000 1.972 308 A HA -0.226 4.095 4.320 0.002 0.000 0.219 308 A C 2.489 180.076 177.584 0.006 0.000 1.169 308 A CA 2.363 54.418 52.037 0.031 0.000 0.635 308 A CB -1.130 17.899 19.000 0.048 0.000 0.810 308 A HN 0.540 nan 8.150 nan 0.000 0.446 309 T N -1.571 112.897 114.554 -0.143 0.000 2.821 309 T HA -0.161 4.190 4.350 0.002 0.000 0.267 309 T C 1.986 176.602 174.700 -0.141 0.000 1.046 309 T CA 1.967 63.912 62.100 -0.258 0.000 1.139 309 T CB -0.874 67.786 68.868 -0.345 0.000 0.871 309 T HN 0.731 nan 8.240 nan 0.000 0.454 310 S N -0.254 115.375 115.700 -0.117 0.000 2.515 310 S HA 0.019 4.490 4.470 0.002 0.000 0.231 310 S C 1.350 175.790 174.600 -0.267 0.000 0.987 310 S CA 0.122 58.207 58.200 -0.193 0.000 0.936 310 S CB -0.727 62.328 63.200 -0.242 0.000 0.766 310 S HN 0.653 nan 8.310 nan 0.000 0.528 311 Y N 0.994 121.240 120.300 -0.089 0.000 2.481 311 Y HA 0.287 4.838 4.550 0.002 0.000 0.247 311 Y C 0.207 176.071 175.900 -0.060 0.000 1.151 311 Y CA -0.524 57.535 58.100 -0.070 0.000 1.238 311 Y CB 0.398 38.812 38.460 -0.076 0.000 1.179 311 Y HN 0.103 nan 8.280 nan 0.000 0.524 312 D N 0.057 120.487 120.400 0.049 0.000 2.870 312 D HA -0.144 4.496 4.640 0.002 0.000 0.228 312 D C -0.754 175.572 176.300 0.045 0.000 1.147 312 D CA 0.513 54.523 54.000 0.018 0.000 0.757 312 D CB -1.265 39.544 40.800 0.015 0.000 1.091 312 D HN -0.010 nan 8.370 nan 0.000 0.429 313 V N 0.717 120.667 119.914 0.059 0.000 2.481 313 V HA 0.196 4.317 4.120 0.002 0.000 0.286 313 V C 1.100 177.236 176.094 0.069 0.000 1.042 313 V CA -0.576 61.742 62.300 0.029 0.000 0.928 313 V CB 1.966 33.770 31.823 -0.032 0.000 0.986 313 V HN 0.015 nan 8.190 nan 0.000 0.462 317 H N -0.122 119.062 119.070 0.190 0.000 3.184 317 H HA 0.166 4.723 4.556 0.001 0.000 0.317 317 H C -1.291 174.116 175.328 0.133 0.000 1.065 317 H CA -0.432 55.731 56.048 0.192 0.000 1.462 317 H CB 0.807 30.598 29.762 0.048 0.000 2.037 317 H HN 0.740 nan 8.280 nan 0.000 0.431 318 H N 6.271 125.335 119.070 -0.010 0.000 3.276 318 H HA 0.006 4.563 4.556 0.001 0.000 0.247 318 H C 0.489 175.866 175.328 0.081 0.000 0.991 318 H CA 1.298 57.364 56.048 0.030 0.000 1.431 318 H CB 0.358 30.128 29.762 0.014 0.000 1.548 318 H HN 0.905 nan 8.280 nan 0.000 0.513 319 E N 3.360 123.461 120.200 -0.166 0.000 3.548 319 E HA -0.339 4.012 4.350 0.002 0.000 0.311 319 E C -0.430 176.085 176.600 -0.142 0.000 1.526 319 E CA 0.924 57.135 56.400 -0.317 0.000 2.079 319 E CB -0.748 28.691 29.700 -0.436 0.000 1.934 319 E HN 0.756 nan 8.360 nan 0.000 0.458 320 E N -0.496 119.610 120.200 -0.156 0.000 2.271 320 E HA -0.153 4.198 4.350 0.002 0.000 0.223 320 E C -1.510 174.904 176.600 -0.311 0.000 1.223 320 E CA 1.058 57.366 56.400 -0.155 0.000 0.704 320 E CB -1.189 28.501 29.700 -0.016 0.000 1.194 320 E HN 0.499 nan 8.360 nan 0.000 0.375 321 P HA -0.263 nan 4.420 nan 0.000 0.216 321 P C 1.598 178.730 177.300 -0.279 0.000 1.150 321 P CA 1.575 64.292 63.100 -0.639 0.000 0.843 321 P CB 0.031 30.815 31.700 -1.528 0.000 0.787 322 Q N 0.184 119.921 119.800 -0.105 0.000 2.376 322 Q HA -0.085 4.256 4.340 0.002 0.000 0.211 322 Q C 1.500 177.686 176.000 0.309 0.000 0.986 322 Q CA 1.712 57.572 55.803 0.095 0.000 0.886 322 Q CB -1.201 27.344 28.738 -0.321 0.000 0.927 322 Q HN 0.230 nan 8.270 nan 0.000 0.457 323 V N 0.336 120.263 119.914 0.022 0.000 3.480 323 V HA -0.031 4.090 4.120 0.002 0.000 0.263 323 V C 2.328 178.298 176.094 -0.207 0.000 1.442 323 V CA 0.742 63.047 62.300 0.009 0.000 1.053 323 V CB 0.472 32.237 31.823 -0.096 0.000 0.846 323 V HN 0.434 nan 8.190 nan 0.000 0.440 324 S N 1.775 117.181 115.700 -0.490 0.000 2.368 324 S HA -0.229 4.242 4.470 0.002 0.000 0.224 324 S C 2.162 176.579 174.600 -0.306 0.000 1.029 324 S CA 2.057 59.832 58.200 -0.708 0.000 0.988 324 S CB -0.931 61.797 63.200 -0.787 0.000 0.838 324 S HN 0.701 nan 8.310 nan 0.000 0.462 325 T N 0.149 114.620 114.554 -0.139 0.000 2.699 325 T HA -0.247 4.104 4.350 0.002 0.000 0.268 325 T C 1.781 176.448 174.700 -0.054 0.000 1.036 325 T CA 1.734 63.788 62.100 -0.077 0.000 1.147 325 T CB -1.087 67.787 68.868 0.010 0.000 0.862 325 T HN 0.604 nan 8.240 nan 0.000 0.446 326 H N 1.130 120.257 119.070 0.096 0.000 2.343 326 H HA 0.203 4.759 4.556 0.001 0.000 0.303 326 H C 2.510 178.027 175.328 0.315 0.000 1.068 326 H CA 1.380 57.575 56.048 0.246 0.000 1.359 326 H CB -0.268 29.636 29.762 0.236 0.000 1.402 326 H HN 0.308 nan 8.280 nan 0.000 0.515 327 L N 0.519 121.859 121.223 0.194 0.000 2.012 327 L HA -0.212 4.129 4.340 0.002 0.000 0.210 327 L C 2.730 179.497 176.870 -0.172 0.000 1.073 327 L CA 0.999 55.640 54.840 -0.331 0.000 0.748 327 L CB -0.516 40.789 42.059 -1.257 0.000 0.891 327 L HN 0.144 nan 8.230 nan 0.000 0.431 328 L N -0.631 120.496 121.223 -0.159 0.000 1.961 328 L HA -0.201 4.140 4.340 0.002 0.000 0.210 328 L C 2.930 179.876 176.870 0.126 0.000 1.072 328 L CA 1.267 56.139 54.840 0.054 0.000 0.749 328 L CB -0.841 41.226 42.059 0.014 0.000 0.889 328 L HN 0.248 nan 8.230 nan 0.000 0.432 329 A N 0.396 123.270 122.820 0.090 0.000 1.927 329 A HA -0.305 4.015 4.320 0.002 0.000 0.220 329 A C 2.460 180.202 177.584 0.263 0.000 1.185 329 A CA 2.481 54.583 52.037 0.109 0.000 0.639 329 A CB -0.992 17.984 19.000 -0.040 0.000 0.820 329 A HN 0.586 nan 8.150 nan 0.000 0.451 330 S N -1.116 114.788 115.700 0.340 0.000 2.469 330 S HA -0.075 4.396 4.470 0.002 0.000 0.238 330 S C 0.757 175.587 174.600 0.384 0.000 0.998 330 S CA 0.691 59.148 58.200 0.428 0.000 0.957 330 S CB -0.253 63.239 63.200 0.486 0.000 0.764 330 S HN 0.564 nan 8.310 nan 0.000 0.514 331 Q N 1.266 121.248 119.800 0.303 0.000 2.274 331 Q HA 0.368 4.709 4.340 0.002 0.000 0.260 331 Q C -2.109 173.856 176.000 -0.058 0.000 0.974 331 Q CA -2.540 53.391 55.803 0.214 0.000 0.876 331 Q CB 1.415 30.261 28.738 0.180 0.000 1.297 331 Q HN 0.156 nan 8.270 nan 0.000 0.446 332 P HA -0.122 nan 4.420 nan 0.000 0.230 332 P C 0.375 177.406 177.300 -0.448 0.000 1.158 332 P CA 1.358 63.702 63.100 -1.260 0.000 0.769 332 P CB 0.298 31.556 31.700 -0.738 0.000 0.807 333 H N -2.043 116.852 119.070 -0.293 0.000 2.581 333 H HA 0.442 4.999 4.556 0.002 0.000 0.275 333 H C 0.600 175.914 175.328 -0.022 0.000 1.126 333 H CA -0.953 55.019 56.048 -0.127 0.000 1.097 333 H CB -0.838 28.864 29.762 -0.099 0.000 1.626 333 H HN -0.133 nan 8.280 nan 0.000 0.565 334 G N 0.995 109.758 108.800 -0.061 0.000 2.483 334 G HA2 0.314 4.275 3.960 0.002 0.000 0.248 334 G HA3 0.314 4.275 3.960 0.002 0.000 0.248 334 G C 0.762 175.704 174.900 0.070 0.000 1.248 334 G CA 0.405 45.506 45.100 0.002 0.000 0.838 334 G HN 0.470 nan 8.290 nan 0.000 0.566 335 T N -0.179 114.439 114.554 0.107 0.000 3.507 335 T HA 0.434 4.785 4.350 0.002 0.000 0.197 335 T C 0.817 175.590 174.700 0.121 0.000 0.847 335 T CA 0.012 62.204 62.100 0.154 0.000 1.531 335 T CB -0.096 68.944 68.868 0.286 0.000 1.834 335 T HN 0.336 nan 8.240 nan 0.000 0.433 336 I N 1.104 121.768 120.570 0.156 0.000 3.002 336 I HA 0.719 4.890 4.170 0.002 0.000 0.310 336 I C -0.465 175.673 176.117 0.034 0.000 1.087 336 I CA -1.766 59.567 61.300 0.054 0.000 1.017 336 I CB 2.146 40.139 38.000 -0.012 0.000 1.226 336 I HN 0.637 nan 8.210 nan 0.000 0.443 337 A N 2.729 125.510 122.820 -0.065 0.000 2.320 337 A HA 0.790 5.111 4.320 0.002 0.000 0.334 337 A C -0.810 176.651 177.584 -0.205 0.000 1.147 337 A CA -0.469 51.486 52.037 -0.137 0.000 0.820 337 A CB 0.918 19.802 19.000 -0.192 0.000 1.218 337 A HN 0.773 nan 8.150 nan 0.000 0.482 338 E N -0.367 119.668 120.200 -0.274 0.000 2.312 338 E HA 0.606 4.957 4.350 0.002 0.000 0.267 338 E C -0.868 175.394 176.600 -0.565 0.000 0.894 338 E CA -0.786 55.395 56.400 -0.364 0.000 0.773 338 E CB 2.036 31.563 29.700 -0.288 0.000 1.241 338 E HN 0.990 nan 8.360 nan 0.000 0.432 339 C N -0.430 118.505 119.300 -0.608 0.000 3.320 339 C HA 0.737 5.198 4.460 0.002 0.000 0.335 339 C C -1.262 173.457 174.990 -0.452 0.000 1.430 339 C CA -0.935 57.702 59.018 -0.636 0.000 1.271 339 C CB -0.009 27.265 27.740 -0.776 0.000 1.609 339 C HN 0.767 nan 8.230 nan 0.000 0.457 340 F N -0.289 119.683 119.950 0.038 0.000 2.585 340 F HA 0.518 5.045 4.527 0.001 0.000 0.350 340 F C 0.940 176.974 175.800 0.391 0.000 1.074 340 F CA -0.722 57.387 58.000 0.181 0.000 1.032 340 F CB 0.290 39.397 39.000 0.178 0.000 1.330 340 F HN 0.821 nan 8.300 nan 0.000 0.495 341 H N 2.249 121.611 119.070 0.487 0.000 2.848 341 H HA 0.100 4.657 4.556 0.001 0.000 0.341 341 H C -1.954 173.501 175.328 0.212 0.000 1.060 341 H CA -1.801 54.469 56.048 0.370 0.000 1.444 341 H CB 1.480 31.477 29.762 0.392 0.000 1.446 341 H HN 0.172 nan 8.280 nan 0.000 0.583 342 P HA -0.178 nan 4.420 nan 0.000 0.218 342 P C 0.606 178.018 177.300 0.187 0.000 1.147 342 P CA 1.610 64.594 63.100 -0.193 0.000 0.827 342 P CB 0.358 31.653 31.700 -0.675 0.000 0.778 343 D N -2.290 118.312 120.400 0.336 0.000 2.346 343 D HA -0.015 4.626 4.640 0.002 0.000 0.206 343 D C 2.007 178.273 176.300 -0.057 0.000 1.001 343 D CA 0.453 54.512 54.000 0.098 0.000 0.871 343 D CB -0.009 40.776 40.800 -0.026 0.000 0.943 343 D HN 0.074 nan 8.370 nan 0.000 0.518 344 R N 1.276 121.752 120.500 -0.041 0.000 2.100 344 R HA -0.018 4.323 4.340 0.002 0.000 0.220 344 R C -0.431 175.614 176.300 -0.425 0.000 1.091 344 R CA 0.907 56.834 56.100 -0.288 0.000 0.986 344 R CB 0.171 30.453 30.300 -0.031 0.000 0.888 344 R HN -0.052 nan 8.270 nan 0.000 0.444 345 D N -0.593 119.762 120.400 -0.075 0.000 2.479 345 D HA 0.227 4.868 4.640 0.002 0.000 0.246 345 D C -2.088 174.389 176.300 0.295 0.000 1.336 345 D CA -2.011 51.964 54.000 -0.041 0.000 0.967 345 D CB 2.019 42.775 40.800 -0.074 0.000 1.275 345 D HN -0.045 nan 8.370 nan 0.000 0.577 346 P HA -0.033 nan 4.420 nan 0.000 0.226 346 P C 1.359 178.899 177.300 0.401 0.000 1.161 346 P CA 0.180 63.512 63.100 0.387 0.000 0.804 346 P CB 0.162 32.130 31.700 0.447 0.000 0.829 347 F N -0.476 119.526 119.950 0.088 0.000 2.202 347 F HA -0.139 4.389 4.527 0.001 0.000 0.301 347 F C 2.510 178.268 175.800 -0.070 0.000 1.082 347 F CA 0.197 58.161 58.000 -0.060 0.000 1.313 347 F CB -1.580 37.395 39.000 -0.041 0.000 1.024 347 F HN 0.127 nan 8.300 nan 0.000 0.495 348 W N -1.153 120.177 121.300 0.051 0.000 2.576 348 W HA -0.106 4.554 4.660 0.001 0.000 0.275 348 W C 1.241 177.509 176.519 -0.418 0.000 1.241 348 W CA 0.655 57.863 57.345 -0.229 0.000 1.328 348 W CB -0.705 28.543 29.460 -0.353 0.000 1.092 348 W HN 0.074 nan 8.180 nan 0.000 0.586 349 W N 1.464 122.684 121.300 -0.132 0.000 2.863 349 W HA 0.060 4.723 4.660 0.004 0.000 0.258 349 W C 0.343 176.655 176.519 -0.346 0.000 1.298 349 W CA 0.044 57.225 57.345 -0.273 0.000 1.451 349 W CB -0.469 28.960 29.460 -0.051 0.000 1.107 349 W HN -0.260 nan 8.180 nan 0.000 0.641 353 T N -0.004 114.460 114.554 -0.151 0.000 3.037 353 T HA 0.066 4.416 4.350 0.002 0.000 0.251 353 T C 0.665 175.338 174.700 -0.045 0.000 1.079 353 T CA 0.634 62.681 62.100 -0.088 0.000 1.067 353 T CB -0.236 68.617 68.868 -0.025 0.000 0.948 353 T HN 0.713 nan 8.240 nan 0.000 0.496 354 N N 0.469 119.170 118.700 0.002 0.000 2.458 354 N HA 0.167 4.908 4.740 0.002 0.000 0.274 354 N C 0.216 175.786 175.510 0.100 0.000 1.242 354 N CA -0.805 52.288 53.050 0.071 0.000 0.904 354 N CB 0.237 38.807 38.487 0.137 0.000 1.206 354 N HN 0.158 nan 8.380 nan 0.000 0.510 355 R N 1.954 122.397 120.500 -0.095 0.000 2.404 355 R HA 0.184 4.525 4.340 0.002 0.000 0.315 355 R C -2.096 174.185 176.300 -0.033 0.000 1.032 355 R CA -1.041 54.925 56.100 -0.224 0.000 0.992 355 R CB 0.278 30.181 30.300 -0.662 0.000 0.959 355 R HN 0.113 nan 8.270 nan 0.000 0.428 356 P HA -0.067 nan 4.420 nan 0.000 0.267 356 P C -1.033 176.312 177.300 0.074 0.000 1.201 356 P CA 0.267 63.424 63.100 0.094 0.000 0.775 356 P CB 0.480 32.255 31.700 0.125 0.000 0.854 357 K N 1.979 122.420 120.400 0.068 0.000 2.297 357 K HA 0.245 4.566 4.320 0.002 0.000 0.286 357 K C -0.054 176.595 176.600 0.081 0.000 1.053 357 K CA -0.448 55.886 56.287 0.078 0.000 0.940 357 K CB 0.292 32.830 32.500 0.062 0.000 1.019 357 K HN 0.393 nan 8.250 nan 0.000 0.475 358 L N 3.530 124.818 121.223 0.109 0.000 2.597 358 L HA -0.022 4.319 4.340 0.002 0.000 0.271 358 L C 0.526 177.437 176.870 0.069 0.000 1.157 358 L CA 0.234 55.131 54.840 0.095 0.000 0.928 358 L CB -0.207 41.930 42.059 0.130 0.000 1.216 358 L HN 0.684 nan 8.230 nan 0.000 0.481 359 N N 4.328 123.055 118.700 0.045 0.000 2.767 359 N HA 0.056 4.797 4.740 0.002 0.000 0.238 359 N C -0.224 175.302 175.510 0.027 0.000 1.083 359 N CA -0.438 52.631 53.050 0.032 0.000 0.964 359 N CB 0.090 38.587 38.487 0.017 0.000 1.252 359 N HN 0.590 nan 8.380 nan 0.000 0.512 360 N N 2.393 121.116 118.700 0.039 0.000 2.708 360 N HA -0.191 4.550 4.740 0.002 0.000 0.255 360 N C 0.851 176.379 175.510 0.030 0.000 1.046 360 N CA 1.300 54.373 53.050 0.038 0.000 0.715 360 N CB -1.125 37.378 38.487 0.027 0.000 0.895 360 N HN 0.942 nan 8.380 nan 0.000 0.545 361 G N -2.096 106.726 108.800 0.038 0.000 2.396 361 G HA2 -0.361 3.600 3.960 0.002 0.000 0.242 361 G HA3 -0.361 3.600 3.960 0.002 0.000 0.242 361 G C 0.271 175.165 174.900 -0.010 0.000 1.069 361 G CA 1.058 46.164 45.100 0.011 0.000 0.633 361 G HN 1.293 nan 8.290 nan 0.000 0.517 362 T N -0.710 113.839 114.554 -0.008 0.000 2.882 362 T HA 0.699 5.050 4.350 0.002 0.000 0.287 362 T C -0.282 174.411 174.700 -0.013 0.000 0.992 362 T CA -0.317 61.770 62.100 -0.023 0.000 1.076 362 T CB 2.494 71.342 68.868 -0.034 0.000 0.961 362 T HN 1.099 nan 8.240 nan 0.000 0.490 363 L N 2.656 123.864 121.223 -0.025 0.000 2.313 363 L HA 0.587 4.928 4.340 0.002 0.000 0.283 363 L C -0.249 176.587 176.870 -0.058 0.000 1.013 363 L CA -0.100 54.737 54.840 -0.005 0.000 0.816 363 L CB 1.837 43.911 42.059 0.026 0.000 1.236 363 L HN 0.903 nan 8.230 nan 0.000 0.419 364 T N 5.825 120.344 114.554 -0.059 0.000 2.767 364 T HA 0.474 4.825 4.350 0.002 0.000 0.284 364 T C -0.257 174.359 174.700 -0.141 0.000 0.973 364 T CA -0.530 61.489 62.100 -0.134 0.000 0.996 364 T CB 0.910 69.714 68.868 -0.107 0.000 0.927 364 T HN 0.249 nan 8.240 nan 0.000 0.456 365 L N 3.299 124.347 121.223 -0.291 0.000 2.417 365 L HA 0.381 4.721 4.340 0.002 0.000 0.268 365 L C 1.383 178.192 176.870 -0.101 0.000 1.158 365 L CA 0.092 54.777 54.840 -0.258 0.000 0.819 365 L CB 0.848 42.600 42.059 -0.510 0.000 1.112 365 L HN 0.897 nan 8.230 nan 0.000 0.458 366 S N 1.212 116.915 115.700 0.005 0.000 2.546 366 S HA 0.184 4.655 4.470 0.002 0.000 0.265 366 S C 0.468 175.203 174.600 0.225 0.000 1.190 366 S CA -0.201 58.043 58.200 0.073 0.000 1.014 366 S CB 0.631 63.849 63.200 0.029 0.000 1.087 366 S HN 0.603 nan 8.310 nan 0.000 0.525 367 D N -0.412 120.069 120.400 0.136 0.000 2.433 367 D HA 0.262 4.903 4.640 0.002 0.000 0.211 367 D C -0.150 176.144 176.300 -0.009 0.000 1.114 367 D CA -0.168 53.895 54.000 0.105 0.000 0.837 367 D CB 0.088 40.931 40.800 0.072 0.000 0.984 367 D HN 0.257 nan 8.370 nan 0.000 0.505 368 R N 1.828 122.319 120.500 -0.015 0.000 2.486 368 R HA 0.061 4.402 4.340 0.002 0.000 0.303 368 R C -2.339 173.887 176.300 -0.123 0.000 0.958 368 R CA -0.990 55.072 56.100 -0.064 0.000 1.077 368 R CB -0.389 29.868 30.300 -0.071 0.000 0.921 368 R HN 0.054 nan 8.270 nan 0.000 0.406 369 P HA -0.054 nan 4.420 nan 0.000 0.267 369 P C 0.721 177.887 177.300 -0.225 0.000 1.201 369 P CA 0.924 63.916 63.100 -0.180 0.000 0.775 369 P CB 0.561 32.184 31.700 -0.127 0.000 0.854 370 G N 1.415 110.036 108.800 -0.298 0.000 2.550 370 G HA2 -0.303 3.658 3.960 0.002 0.000 0.277 370 G HA3 -0.303 3.658 3.960 0.002 0.000 0.277 370 G C 0.437 174.997 174.900 -0.567 0.000 1.190 370 G CA -0.045 44.842 45.100 -0.355 0.000 0.971 370 G HN 0.456 nan 8.290 nan 0.000 0.559 371 L N 2.790 123.698 121.223 -0.526 0.000 2.313 371 L HA 0.322 4.663 4.340 0.002 0.000 0.214 371 L C 2.789 179.140 176.870 -0.865 0.000 1.119 371 L CA 2.401 56.766 54.840 -0.792 0.000 0.809 371 L CB -1.319 40.530 42.059 -0.350 0.000 0.933 371 L HN 2.280 nan 8.230 nan 0.000 0.449 372 G N -1.240 107.274 108.800 -0.476 0.000 2.258 372 G HA2 -0.316 3.645 3.960 0.002 0.000 0.274 372 G HA3 -0.316 3.645 3.960 0.002 0.000 0.274 372 G C -0.004 174.736 174.900 -0.267 0.000 1.021 372 G CA 0.294 45.189 45.100 -0.341 0.000 0.798 372 G HN 0.386 nan 8.290 nan 0.000 0.507 373 W N -0.194 121.137 121.300 0.052 0.000 2.381 373 W HA 0.569 5.230 4.660 0.002 0.000 0.329 373 W C -0.027 176.515 176.519 0.039 0.000 1.157 373 W CA -1.131 56.239 57.345 0.041 0.000 1.240 373 W CB 1.103 30.593 29.460 0.051 0.000 1.199 373 W HN -0.051 nan 8.180 nan 0.000 0.579 374 D N 3.232 123.824 120.400 0.319 0.000 2.392 374 D HA 0.300 4.941 4.640 0.002 0.000 0.228 374 D C -0.029 176.334 176.300 0.104 0.000 1.074 374 D CA -0.219 53.893 54.000 0.187 0.000 0.838 374 D CB 1.145 42.028 40.800 0.139 0.000 1.067 374 D HN 0.076 nan 8.370 nan 0.000 0.511 375 L N 1.707 122.987 121.223 0.095 0.000 2.466 375 L HA 0.269 4.610 4.340 0.002 0.000 0.257 375 L C 0.921 177.712 176.870 -0.131 0.000 1.189 375 L CA -0.426 54.355 54.840 -0.097 0.000 0.813 375 L CB 0.556 42.475 42.059 -0.235 0.000 1.118 375 L HN 0.243 nan 8.230 nan 0.000 0.471 376 N N -0.368 118.171 118.700 -0.268 0.000 2.626 376 N HA 0.154 4.895 4.740 0.002 0.000 0.242 376 N C 0.048 175.435 175.510 -0.204 0.000 1.005 376 N CA -0.562 52.406 53.050 -0.136 0.000 0.905 376 N CB 0.615 39.045 38.487 -0.096 0.000 1.128 376 N HN 0.478 nan 8.380 nan 0.000 0.512 377 W N 1.889 123.222 121.300 0.055 0.000 2.595 377 W HA 0.028 4.689 4.660 0.002 0.000 0.257 377 W C 1.134 177.661 176.519 0.013 0.000 1.267 377 W CA 0.100 57.468 57.345 0.039 0.000 1.300 377 W CB 0.274 29.752 29.460 0.031 0.000 1.120 377 W HN 0.596 nan 8.180 nan 0.000 0.618 378 D N -1.705 118.795 120.400 0.167 0.000 2.194 378 D HA -0.198 4.443 4.640 0.002 0.000 0.204 378 D C 1.637 177.962 176.300 0.042 0.000 0.964 378 D CA 1.062 55.122 54.000 0.099 0.000 0.846 378 D CB -0.541 40.314 40.800 0.092 0.000 0.962 378 D HN 0.165 nan 8.370 nan 0.000 0.490 379 Y N 0.887 121.142 120.300 -0.074 0.000 2.286 379 Y HA 0.021 4.571 4.550 0.001 0.000 0.293 379 Y C 1.837 177.617 175.900 -0.201 0.000 1.124 379 Y CA 0.890 58.922 58.100 -0.114 0.000 1.178 379 Y CB -0.116 38.274 38.460 -0.117 0.000 1.010 379 Y HN -0.104 nan 8.280 nan 0.000 0.536 380 I N 0.399 120.878 120.570 -0.152 0.000 2.399 380 I HA -0.279 3.892 4.170 0.002 0.000 0.254 380 I C 0.107 175.847 176.117 -0.628 0.000 1.146 380 I CA 1.240 62.274 61.300 -0.444 0.000 1.412 380 I CB -0.408 37.359 38.000 -0.389 0.000 1.076 380 I HN 0.296 nan 8.210 nan 0.000 0.432 381 D N 0.000 120.202 120.400 -0.331 0.000 6.856 381 D HA 0.000 4.641 4.640 0.002 0.000 0.175 381 D CA 0.000 53.839 54.000 -0.269 0.000 0.868 381 D CB 0.000 40.740 40.800 -0.100 0.000 0.688 381 D HN 0.000 nan 8.370 nan 0.000 0.683