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 2j8x_1_C DATA FIRST_RESID 27 DATA SEQUENCE NLLLPDLWLD FLQLSPIFQR KLAAVIACVR RLRTQATVYP EEDMCMAWAR DATA SEQUENCE FCDPSDIKVV ILGQDPYHGG QANGLAFSVA YGFPVPPSLR NIYAELHRSL DATA SEQUENCE PEFSPPDHGC LDAWASQGVL LLNTILTVQK GKPGSHADIG WAWFTDHVIS DATA SEQUENCE LLSERLKACV FMLWGAKAGD KASLINSKKH LVLTSQHPSP LAQNSTRKSA DATA SEQUENCE QQKFLGNNHF VLANNFLREK GLGEIDWRL 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 27 N HA 0.000 nan 4.740 nan 0.000 0.220 27 N C 0.000 175.527 175.510 0.028 0.000 1.280 27 N CA 0.000 53.066 53.050 0.026 0.000 0.885 27 N CB 0.000 38.505 38.487 0.030 0.000 1.341 28 L N 1.367 122.612 121.223 0.037 0.000 2.558 28 L HA 0.221 4.561 4.340 0.000 0.000 0.225 28 L C 0.533 177.416 176.870 0.022 0.000 1.128 28 L CA 0.266 55.126 54.840 0.035 0.000 0.868 28 L CB -0.042 42.056 42.059 0.065 0.000 1.006 28 L HN 0.486 nan 8.230 nan 0.000 0.454 29 L N -1.940 119.295 121.223 0.020 0.000 5.044 29 L HA -0.250 4.090 4.340 0.000 0.000 0.412 29 L C 0.149 176.996 176.870 -0.039 0.000 0.971 29 L CA 1.112 55.952 54.840 -0.001 0.000 1.411 29 L CB -1.578 40.492 42.059 0.017 0.000 1.884 29 L HN 0.083 nan 8.230 nan 0.000 0.631 30 L N 0.414 121.633 121.223 -0.006 0.000 2.325 30 L HA 0.525 4.865 4.340 0.000 0.000 0.279 30 L C -1.585 175.309 176.870 0.041 0.000 1.054 30 L CA -1.935 52.892 54.840 -0.021 0.000 0.804 30 L CB 0.550 42.663 42.059 0.090 0.000 1.200 30 L HN -0.206 nan 8.230 nan 0.000 0.436 31 P HA 0.049 nan 4.420 nan 0.000 0.269 31 P C -0.220 177.178 177.300 0.164 0.000 1.215 31 P CA -0.273 62.890 63.100 0.105 0.000 0.780 31 P CB 0.613 32.403 31.700 0.150 0.000 0.898 32 D N 0.648 121.114 120.400 0.110 0.000 2.116 32 D HA -0.160 4.480 4.640 0.000 0.000 0.193 32 D C 1.884 178.258 176.300 0.124 0.000 0.998 32 D CA 1.271 55.334 54.000 0.106 0.000 0.836 32 D CB -0.359 40.481 40.800 0.067 0.000 0.951 32 D HN 0.186 nan 8.370 nan 0.000 0.449 33 L N -0.822 120.459 121.223 0.096 0.000 2.081 33 L HA -0.191 4.149 4.340 0.000 0.000 0.212 33 L C 2.239 179.131 176.870 0.037 0.000 1.080 33 L CA 1.467 56.322 54.840 0.025 0.000 0.754 33 L CB -1.259 40.761 42.059 -0.066 0.000 0.893 33 L HN 0.304 nan 8.230 nan 0.000 0.433 34 W N -0.327 121.016 121.300 0.072 0.000 2.453 34 W HA -0.069 4.591 4.660 0.000 0.000 0.289 34 W C 2.545 179.194 176.519 0.216 0.000 1.215 34 W CA 0.272 57.700 57.345 0.138 0.000 1.297 34 W CB -0.278 29.224 29.460 0.069 0.000 1.113 34 W HN 0.011 nan 8.180 nan 0.000 0.551 35 L N -0.164 121.283 121.223 0.373 0.000 2.046 35 L HA -0.226 4.115 4.340 0.000 0.000 0.208 35 L C 1.915 178.926 176.870 0.235 0.000 1.077 35 L CA 1.239 56.251 54.840 0.287 0.000 0.747 35 L CB -0.812 41.369 42.059 0.204 0.000 0.896 35 L HN -0.075 nan 8.230 nan 0.000 0.432 36 D N -0.394 120.122 120.400 0.193 0.000 2.144 36 D HA -0.185 4.455 4.640 0.000 0.000 0.200 36 D C 1.907 178.297 176.300 0.151 0.000 0.978 36 D CA 1.099 55.185 54.000 0.143 0.000 0.833 36 D CB -0.142 40.721 40.800 0.106 0.000 0.961 36 D HN 0.202 nan 8.370 nan 0.000 0.470 37 F N 1.272 121.237 119.950 0.025 0.000 2.084 37 F HA -0.066 4.461 4.527 0.000 0.000 0.296 37 F C 2.159 177.993 175.800 0.058 0.000 1.111 37 F CA 1.082 59.066 58.000 -0.026 0.000 1.224 37 F CB -0.235 38.644 39.000 -0.203 0.000 0.991 37 F HN -0.157 nan 8.300 nan 0.000 0.471 38 L N -0.407 120.989 121.223 0.288 0.000 2.056 38 L HA -0.167 4.173 4.340 0.000 0.000 0.207 38 L C 1.006 177.972 176.870 0.159 0.000 1.078 38 L CA 1.162 56.145 54.840 0.238 0.000 0.749 38 L CB -0.620 41.707 42.059 0.446 0.000 0.901 38 L HN 0.249 nan 8.230 nan 0.000 0.433 39 Q N 0.412 120.316 119.800 0.174 0.000 2.460 39 Q HA -0.187 4.153 4.340 0.000 0.000 0.311 39 Q C -0.895 175.235 176.000 0.215 0.000 1.396 39 Q CA 0.193 56.087 55.803 0.151 0.000 0.838 39 Q CB -1.593 27.192 28.738 0.079 0.000 1.140 39 Q HN 0.238 nan 8.270 nan 0.000 0.415 40 L N 0.671 122.052 121.223 0.264 0.000 2.485 40 L HA 0.235 4.575 4.340 0.000 0.000 0.275 40 L C 1.063 178.104 176.870 0.285 0.000 1.207 40 L CA 1.022 56.055 54.840 0.322 0.000 0.855 40 L CB 0.641 42.893 42.059 0.322 0.000 1.114 40 L HN 0.443 nan 8.230 nan 0.000 0.485 41 S N 2.152 118.062 115.700 0.351 0.000 2.617 41 S HA 0.384 4.854 4.470 0.000 0.000 0.269 41 S C -1.832 172.859 174.600 0.152 0.000 1.292 41 S CA -1.117 57.204 58.200 0.202 0.000 1.010 41 S CB 0.970 64.244 63.200 0.122 0.000 0.944 41 S HN 0.467 nan 8.310 nan 0.000 0.536 42 P HA -0.147 nan 4.420 nan 0.000 0.216 42 P C 1.355 178.673 177.300 0.030 0.000 1.154 42 P CA 1.302 64.434 63.100 0.054 0.000 0.865 42 P CB -0.162 31.552 31.700 0.023 0.000 0.789 43 I N -2.484 118.062 120.570 -0.041 0.000 2.127 43 I HA -0.273 3.897 4.170 0.000 0.000 0.241 43 I C 2.123 178.209 176.117 -0.053 0.000 1.075 43 I CA 1.589 62.813 61.300 -0.127 0.000 1.334 43 I CB -0.776 37.047 38.000 -0.296 0.000 1.040 43 I HN -0.144 nan 8.210 nan 0.000 0.405 44 F N 1.128 121.135 119.950 0.094 0.000 2.259 44 F HA -0.144 4.383 4.527 0.000 0.000 0.298 44 F C 2.667 178.593 175.800 0.210 0.000 1.088 44 F CA 1.048 59.166 58.000 0.197 0.000 1.358 44 F CB -0.848 38.275 39.000 0.205 0.000 1.040 44 F HN 0.139 nan 8.300 nan 0.000 0.505 45 Q N -0.133 119.855 119.800 0.313 0.000 2.084 45 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 45 Q C 2.265 178.344 176.000 0.132 0.000 0.978 45 Q CA 1.319 57.249 55.803 0.212 0.000 0.844 45 Q CB -0.321 28.509 28.738 0.153 0.000 0.898 45 Q HN 0.417 nan 8.270 nan 0.000 0.426 46 R N 0.959 121.507 120.500 0.081 0.000 2.081 46 R HA -0.085 4.255 4.340 0.000 0.000 0.235 46 R C 2.220 178.506 176.300 -0.023 0.000 1.131 46 R CA 1.076 57.184 56.100 0.013 0.000 0.960 46 R CB -0.134 30.153 30.300 -0.020 0.000 0.856 46 R HN 0.162 nan 8.270 nan 0.000 0.436 47 K N 0.552 120.935 120.400 -0.029 0.000 2.026 47 K HA -0.161 4.159 4.320 0.000 0.000 0.208 47 K C 2.095 178.630 176.600 -0.108 0.000 1.048 47 K CA 1.172 57.334 56.287 -0.207 0.000 0.929 47 K CB -0.286 31.909 32.500 -0.508 0.000 0.713 47 K HN 0.014 nan 8.250 nan 0.000 0.439 48 L N 1.248 122.575 121.223 0.173 0.000 1.989 48 L HA -0.158 4.182 4.340 0.000 0.000 0.211 48 L C 2.208 179.071 176.870 -0.011 0.000 1.071 48 L CA 2.040 56.979 54.840 0.165 0.000 0.749 48 L CB -0.905 41.227 42.059 0.121 0.000 0.890 48 L HN 0.157 nan 8.230 nan 0.000 0.431 49 A N -0.290 122.530 122.820 0.001 0.000 1.917 49 A HA -0.235 4.085 4.320 0.000 0.000 0.219 49 A C 2.472 180.016 177.584 -0.067 0.000 1.182 49 A CA 2.411 54.433 52.037 -0.025 0.000 0.633 49 A CB -1.369 17.627 19.000 -0.007 0.000 0.819 49 A HN 0.651 nan 8.150 nan 0.000 0.448 50 A N -0.779 121.987 122.820 -0.090 0.000 1.933 50 A HA 0.009 4.329 4.320 0.000 0.000 0.218 50 A C 2.228 179.706 177.584 -0.176 0.000 1.175 50 A CA 1.843 53.805 52.037 -0.125 0.000 0.628 50 A CB -0.852 18.062 19.000 -0.143 0.000 0.814 50 A HN 0.442 nan 8.150 nan 0.000 0.444 51 V N 0.134 119.914 119.914 -0.224 0.000 2.307 51 V HA -0.250 3.870 4.120 0.000 0.000 0.245 51 V C 2.405 178.262 176.094 -0.394 0.000 1.045 51 V CA 1.951 64.013 62.300 -0.396 0.000 1.024 51 V CB -0.707 30.796 31.823 -0.534 0.000 0.651 51 V HN 0.573 nan 8.190 nan 0.000 0.449 52 I N 0.741 121.173 120.570 -0.231 0.000 2.179 52 I HA -0.231 3.939 4.170 0.000 0.000 0.242 52 I C 2.649 178.732 176.117 -0.056 0.000 1.088 52 I CA 1.618 62.871 61.300 -0.077 0.000 1.357 52 I CB -0.597 37.404 38.000 0.003 0.000 1.051 52 I HN 0.283 nan 8.210 nan 0.000 0.409 53 A N -0.490 122.287 122.820 -0.071 0.000 2.015 53 A HA -0.252 4.068 4.320 0.000 0.000 0.219 53 A C 2.485 180.025 177.584 -0.073 0.000 1.163 53 A CA 1.647 53.651 52.037 -0.055 0.000 0.646 53 A CB -1.139 17.828 19.000 -0.054 0.000 0.806 53 A HN 0.645 nan 8.150 nan 0.000 0.448 54 C N -1.033 118.195 119.300 -0.120 0.000 2.466 54 C HA -0.018 4.442 4.460 0.000 0.000 0.278 54 C C 2.614 177.537 174.990 -0.111 0.000 1.288 54 C CA 1.333 60.269 59.018 -0.136 0.000 1.722 54 C CB -1.227 26.392 27.740 -0.201 0.000 2.017 54 C HN 0.410 nan 8.230 nan 0.000 0.488 55 V N 1.087 120.948 119.914 -0.090 0.000 2.548 55 V HA -0.124 3.997 4.120 0.000 0.000 0.249 55 V C 2.651 178.769 176.094 0.039 0.000 1.055 55 V CA 1.922 64.231 62.300 0.015 0.000 1.065 55 V CB -0.858 31.058 31.823 0.155 0.000 0.681 55 V HN 0.497 nan 8.190 nan 0.000 0.462 56 R N 0.034 120.546 120.500 0.019 0.000 2.105 56 R HA -0.125 4.215 4.340 0.000 0.000 0.239 56 R C 2.527 178.830 176.300 0.004 0.000 1.135 56 R CA 1.496 57.608 56.100 0.020 0.000 0.967 56 R CB -0.318 29.987 30.300 0.009 0.000 0.861 56 R HN 0.450 nan 8.270 nan 0.000 0.442 57 R N 0.246 120.736 120.500 -0.018 0.000 2.148 57 R HA -0.005 4.335 4.340 0.000 0.000 0.223 57 R C 2.080 178.365 176.300 -0.024 0.000 1.088 57 R CA 0.824 56.909 56.100 -0.026 0.000 0.985 57 R CB -0.037 30.238 30.300 -0.043 0.000 0.880 57 R HN 0.225 nan 8.270 nan 0.000 0.451 58 L N -0.356 120.853 121.223 -0.024 0.000 2.270 58 L HA -0.009 4.331 4.340 0.000 0.000 0.210 58 L C 2.120 179.005 176.870 0.025 0.000 1.104 58 L CA 0.783 55.612 54.840 -0.018 0.000 0.804 58 L CB -0.164 41.861 42.059 -0.057 0.000 0.937 58 L HN 0.062 nan 8.230 nan 0.000 0.450 59 R N -0.209 120.313 120.500 0.038 0.000 2.237 59 R HA -0.092 4.248 4.340 0.000 0.000 0.219 59 R C 2.164 178.473 176.300 0.015 0.000 1.080 59 R CA 1.587 57.709 56.100 0.036 0.000 0.995 59 R CB -0.286 30.040 30.300 0.043 0.000 0.875 59 R HN 0.466 nan 8.270 nan 0.000 0.462 60 T N -2.756 111.804 114.554 0.009 0.000 3.067 60 T HA 0.004 4.354 4.350 0.000 0.000 0.257 60 T C 1.628 176.328 174.700 0.001 0.000 1.105 60 T CA 0.350 62.452 62.100 0.003 0.000 1.104 60 T CB 0.244 69.112 68.868 -0.000 0.000 0.925 60 T HN 0.205 nan 8.240 nan 0.000 0.498 61 Q N 0.791 120.591 119.800 0.001 0.000 2.339 61 Q HA 0.590 4.931 4.340 0.000 0.000 0.205 61 Q C 0.788 176.790 176.000 0.003 0.000 0.925 61 Q CA 0.545 56.347 55.803 -0.000 0.000 0.898 61 Q CB 0.421 29.156 28.738 -0.005 0.000 1.013 61 Q HN 0.689 nan 8.270 nan 0.000 0.504 62 A N -0.285 122.538 122.820 0.005 0.000 2.566 62 A HA 0.452 4.772 4.320 0.000 0.000 0.290 62 A C -1.026 176.540 177.584 -0.030 0.000 1.071 62 A CA -0.790 51.245 52.037 -0.004 0.000 0.658 62 A CB 0.849 19.855 19.000 0.010 0.000 1.285 62 A HN -0.058 nan 8.150 nan 0.000 0.427 63 T N 1.154 115.661 114.554 -0.079 0.000 2.834 63 T HA 0.467 4.817 4.350 0.000 0.000 0.298 63 T C -0.270 174.261 174.700 -0.281 0.000 0.966 63 T CA 0.253 62.241 62.100 -0.187 0.000 1.141 63 T CB 0.135 68.853 68.868 -0.250 0.000 0.905 63 T HN 0.717 nan 8.240 nan 0.000 0.535 64 V N 4.828 124.583 119.914 -0.266 0.000 2.487 64 V HA 0.405 4.525 4.120 0.000 0.000 0.298 64 V C -0.902 175.044 176.094 -0.245 0.000 1.028 64 V CA -1.023 61.151 62.300 -0.209 0.000 0.860 64 V CB 1.175 33.017 31.823 0.031 0.000 0.991 64 V HN 0.821 nan 8.190 nan 0.000 0.427 65 Y N 6.306 126.601 120.300 -0.007 0.000 2.342 65 Y HA 0.541 5.092 4.550 0.000 0.000 0.334 65 Y C -2.018 173.870 175.900 -0.020 0.000 1.067 65 Y CA -2.275 55.823 58.100 -0.004 0.000 1.128 65 Y CB 2.193 40.647 38.460 -0.010 0.000 1.200 65 Y HN 0.468 nan 8.280 nan 0.000 0.464 66 P HA 0.137 nan 4.420 nan 0.000 0.310 66 P C -0.678 176.711 177.300 0.149 0.000 1.309 66 P CA -0.662 62.563 63.100 0.208 0.000 0.769 66 P CB 0.909 32.689 31.700 0.134 0.000 1.327 67 E N 0.016 120.298 120.200 0.137 0.000 2.436 67 E HA -0.108 4.242 4.350 0.000 0.000 0.262 67 E C 1.153 177.807 176.600 0.090 0.000 1.063 67 E CA 0.404 56.864 56.400 0.101 0.000 0.944 67 E CB 0.300 30.053 29.700 0.089 0.000 0.950 67 E HN 0.513 nan 8.360 nan 0.000 0.444 68 E N 1.428 121.679 120.200 0.085 0.000 2.153 68 E HA -0.201 4.149 4.350 0.000 0.000 0.194 68 E C 0.964 177.599 176.600 0.058 0.000 0.988 68 E CA 1.292 57.744 56.400 0.088 0.000 0.811 68 E CB 0.168 29.919 29.700 0.085 0.000 0.746 68 E HN 0.440 nan 8.360 nan 0.000 0.466 69 D N -0.496 119.931 120.400 0.044 0.000 2.378 69 D HA -0.153 4.487 4.640 0.000 0.000 0.227 69 D C 1.338 177.645 176.300 0.012 0.000 1.012 69 D CA 0.542 54.554 54.000 0.021 0.000 0.905 69 D CB 0.201 41.012 40.800 0.019 0.000 0.895 69 D HN 0.269 nan 8.370 nan 0.000 0.532 70 M N -0.004 119.616 119.600 0.033 0.000 2.329 70 M HA 0.076 4.556 4.480 0.000 0.000 0.281 70 M C 2.056 178.382 176.300 0.043 0.000 1.088 70 M CA 0.195 55.519 55.300 0.040 0.000 1.108 70 M CB -0.093 32.550 32.600 0.071 0.000 1.657 70 M HN 0.276 nan 8.290 nan 0.000 0.579 71 C N 0.343 119.672 119.300 0.047 0.000 2.409 71 C HA -0.030 4.430 4.460 0.000 0.000 0.288 71 C C 1.868 176.896 174.990 0.063 0.000 1.395 71 C CA 0.534 59.580 59.018 0.047 0.000 1.792 71 C CB -1.052 26.709 27.740 0.035 0.000 1.847 71 C HN 0.434 nan 8.230 nan 0.000 0.534 72 M N 0.884 120.439 119.600 -0.075 0.000 2.484 72 M HA 0.440 4.920 4.480 0.000 0.000 0.307 72 M C 1.865 177.826 176.300 -0.565 0.000 1.149 72 M CA 0.081 55.135 55.300 -0.410 0.000 0.972 72 M CB -0.318 32.075 32.600 -0.346 0.000 1.400 72 M HN 0.409 nan 8.290 nan 0.000 0.508 73 A N 0.599 123.300 122.820 -0.198 0.000 1.978 73 A HA -0.147 4.173 4.320 0.000 0.000 0.220 73 A C 1.853 179.477 177.584 0.067 0.000 1.170 73 A CA 1.719 53.722 52.037 -0.056 0.000 0.636 73 A CB -1.057 18.020 19.000 0.128 0.000 0.810 73 A HN 0.827 nan 8.150 nan 0.000 0.448 74 W N -0.928 120.448 121.300 0.125 0.000 2.364 74 W HA -0.020 4.640 4.660 0.000 0.000 0.281 74 W C 1.584 178.178 176.519 0.126 0.000 1.219 74 W CA 1.069 58.499 57.345 0.142 0.000 1.220 74 W CB -0.972 28.488 29.460 0.000 0.000 1.127 74 W HN 0.404 nan 8.180 nan 0.000 0.556 75 A N 1.103 123.393 122.820 -0.884 0.000 2.218 75 A HA 0.110 4.431 4.320 0.000 0.000 0.209 75 A C 2.086 179.573 177.584 -0.162 0.000 1.168 75 A CA 0.135 51.601 52.037 -0.951 0.000 0.804 75 A CB -0.442 17.342 19.000 -2.026 0.000 0.834 75 A HN 0.304 nan 8.150 nan 0.000 0.482 76 R N -1.979 118.452 120.500 -0.116 0.000 2.334 76 R HA 0.218 4.558 4.340 0.000 0.000 0.212 76 R C 0.514 176.733 176.300 -0.136 0.000 0.897 76 R CA 0.133 56.151 56.100 -0.138 0.000 1.056 76 R CB -0.039 30.087 30.300 -0.291 0.000 1.046 76 R HN 0.538 nan 8.270 nan 0.000 0.513 77 F N 0.239 120.235 119.950 0.076 0.000 2.512 77 F HA 0.002 4.529 4.527 0.000 0.000 0.296 77 F C 1.392 177.237 175.800 0.075 0.000 1.110 77 F CA 0.011 58.060 58.000 0.082 0.000 1.446 77 F CB 0.333 39.398 39.000 0.108 0.000 1.092 77 F HN 0.081 nan 8.300 nan 0.000 0.554 78 C N -2.799 116.643 119.300 0.236 0.000 3.259 78 C HA 0.416 4.876 4.460 0.000 0.000 0.344 78 C C -1.207 173.806 174.990 0.037 0.000 1.401 78 C CA -1.627 57.461 59.018 0.118 0.000 1.219 78 C CB 0.566 28.369 27.740 0.105 0.000 1.521 78 C HN -0.064 nan 8.230 nan 0.000 0.455 79 D N 3.137 123.499 120.400 -0.064 0.000 2.458 79 D HA 0.238 4.878 4.640 0.000 0.000 0.243 79 D C -1.170 174.887 176.300 -0.406 0.000 1.146 79 D CA -1.308 52.564 54.000 -0.213 0.000 0.877 79 D CB 1.052 41.755 40.800 -0.163 0.000 1.176 79 D HN 0.491 nan 8.370 nan 0.000 0.461 80 P HA -0.163 nan 4.420 nan 0.000 0.219 80 P C 0.964 177.614 177.300 -1.083 0.000 1.146 80 P CA 1.022 63.254 63.100 -1.446 0.000 0.808 80 P CB 0.161 30.166 31.700 -2.825 0.000 0.779 81 S N -1.494 113.810 115.700 -0.660 0.000 2.522 81 S HA -0.034 4.436 4.470 0.000 0.000 0.227 81 S C 1.237 175.742 174.600 -0.159 0.000 0.986 81 S CA 0.584 58.633 58.200 -0.252 0.000 0.929 81 S CB -0.692 62.466 63.200 -0.071 0.000 0.769 81 S HN 0.031 nan 8.310 nan 0.000 0.529 82 D N 1.078 121.366 120.400 -0.187 0.000 2.340 82 D HA 0.263 4.903 4.640 0.000 0.000 0.217 82 D C -0.023 176.222 176.300 -0.091 0.000 1.081 82 D CA -0.136 53.802 54.000 -0.103 0.000 0.842 82 D CB 0.096 40.851 40.800 -0.075 0.000 0.934 82 D HN 0.342 nan 8.370 nan 0.000 0.511 83 I N 1.363 121.854 120.570 -0.131 0.000 2.598 83 I HA -0.015 4.155 4.170 0.000 0.000 0.284 83 I C 1.460 177.520 176.117 -0.095 0.000 1.140 83 I CA 0.543 61.784 61.300 -0.098 0.000 1.420 83 I CB 0.825 38.755 38.000 -0.116 0.000 1.387 83 I HN -0.173 nan 8.210 nan 0.000 0.553 84 K N 4.120 124.470 120.400 -0.085 0.000 2.367 84 K HA 0.266 4.586 4.320 0.000 0.000 0.198 84 K C -0.287 176.244 176.600 -0.115 0.000 1.132 84 K CA 0.382 56.627 56.287 -0.070 0.000 0.941 84 K CB 0.807 33.280 32.500 -0.046 0.000 1.052 84 K HN 0.366 nan 8.250 nan 0.000 0.507 85 V N 2.213 122.051 119.914 -0.128 0.000 2.577 85 V HA 0.278 4.398 4.120 0.000 0.000 0.303 85 V C -0.828 175.147 176.094 -0.198 0.000 1.042 85 V CA -0.946 61.262 62.300 -0.154 0.000 0.872 85 V CB 2.091 33.928 31.823 0.022 0.000 0.998 85 V HN -0.178 nan 8.190 nan 0.000 0.423 86 V N 6.405 126.087 119.914 -0.386 0.000 2.347 86 V HA 0.504 4.624 4.120 0.000 0.000 0.280 86 V C -0.174 175.787 176.094 -0.222 0.000 1.021 86 V CA -0.281 61.837 62.300 -0.304 0.000 0.847 86 V CB 1.522 33.071 31.823 -0.457 0.000 0.990 86 V HN 0.688 nan 8.190 nan 0.000 0.444 87 I N 6.022 126.509 120.570 -0.139 0.000 2.362 87 I HA 0.403 4.573 4.170 0.000 0.000 0.289 87 I C -0.393 175.645 176.117 -0.131 0.000 0.994 87 I CA -0.384 60.782 61.300 -0.223 0.000 1.158 87 I CB 1.586 39.517 38.000 -0.114 0.000 1.315 87 I HN 0.344 nan 8.210 nan 0.000 0.451 88 L N 5.952 127.058 121.223 -0.195 0.000 2.292 88 L HA 0.563 4.903 4.340 0.000 0.000 0.284 88 L C 0.710 177.585 176.870 0.009 0.000 1.065 88 L CA -0.275 54.500 54.840 -0.109 0.000 0.806 88 L CB 1.359 43.346 42.059 -0.120 0.000 1.175 88 L HN 0.661 nan 8.230 nan 0.000 0.431 89 G N 1.743 110.477 108.800 -0.110 0.000 2.601 89 G HA2 0.431 4.391 3.960 0.000 0.000 0.317 89 G HA3 0.431 4.391 3.960 0.000 0.000 0.317 89 G C -0.068 174.703 174.900 -0.215 0.000 1.246 89 G CA -0.247 44.671 45.100 -0.304 0.000 1.012 89 G HN 0.668 nan 8.290 nan 0.000 0.494 90 Q N -1.024 118.637 119.800 -0.233 0.000 2.103 90 Q HA 0.182 4.522 4.340 0.000 0.000 0.193 90 Q C -0.087 175.807 176.000 -0.177 0.000 0.986 90 Q CA 0.815 56.529 55.803 -0.148 0.000 0.834 90 Q CB 0.278 28.958 28.738 -0.097 0.000 0.915 90 Q HN 0.724 nan 8.270 nan 0.000 0.483 91 D N -0.626 119.644 120.400 -0.217 0.000 2.579 91 D HA 0.345 4.986 4.640 0.000 0.000 0.257 91 D C -2.798 173.324 176.300 -0.297 0.000 1.176 91 D CA -2.185 51.694 54.000 -0.203 0.000 0.914 91 D CB 0.597 41.340 40.800 -0.096 0.000 1.431 91 D HN -0.212 nan 8.370 nan 0.000 0.454 92 P HA 0.160 nan 4.420 nan 0.000 0.272 92 P C -0.587 176.567 177.300 -0.244 0.000 1.230 92 P CA -0.088 62.854 63.100 -0.264 0.000 0.788 92 P CB 0.061 31.694 31.700 -0.112 0.000 0.949 93 Y N 0.609 120.822 120.300 -0.145 0.000 2.702 93 Y HA 0.003 4.554 4.550 0.000 0.000 0.336 93 Y C 1.898 177.681 175.900 -0.196 0.000 1.235 93 Y CA 0.574 58.537 58.100 -0.228 0.000 1.492 93 Y CB 0.036 38.299 38.460 -0.328 0.000 1.308 93 Y HN 0.560 nan 8.280 nan 0.000 0.589 94 H N -1.274 117.823 119.070 0.044 0.000 2.594 94 H HA 0.340 4.897 4.556 0.000 0.000 0.279 94 H C 1.146 176.512 175.328 0.063 0.000 1.042 94 H CA 0.010 56.123 56.048 0.109 0.000 1.177 94 H CB 0.121 29.945 29.762 0.104 0.000 1.524 94 H HN 0.733 nan 8.280 nan 0.000 0.537 95 G N -0.243 108.353 108.800 -0.339 0.000 3.453 95 G HA2 0.403 4.363 3.960 0.000 0.000 0.263 95 G HA3 0.403 4.363 3.960 0.000 0.000 0.263 95 G C 0.986 175.555 174.900 -0.552 0.000 1.060 95 G CA -0.239 44.690 45.100 -0.286 0.000 0.793 95 G HN 0.760 nan 8.290 nan 0.000 0.532 96 G N 0.482 108.562 108.800 -1.199 0.000 2.159 96 G HA2 -0.284 3.676 3.960 0.000 0.000 0.227 96 G HA3 -0.284 3.676 3.960 0.000 0.000 0.227 96 G C 1.176 175.534 174.900 -0.904 0.000 0.986 96 G CA 0.583 44.977 45.100 -1.178 0.000 0.651 96 G HN 0.651 nan 8.290 nan 0.000 0.523 97 Q N 0.111 119.293 119.800 -1.030 0.000 2.384 97 Q HA 0.605 4.945 4.340 0.000 0.000 0.207 97 Q C 1.191 176.836 176.000 -0.591 0.000 0.904 97 Q CA 0.859 55.841 55.803 -1.367 0.000 0.933 97 Q CB -0.117 27.731 28.738 -1.484 0.000 1.077 97 Q HN 1.358 nan 8.270 nan 0.000 0.522 98 A N 3.154 125.792 122.820 -0.305 0.000 2.466 98 A HA 0.253 4.573 4.320 0.000 0.000 0.238 98 A C 0.422 177.999 177.584 -0.012 0.000 1.074 98 A CA 0.281 52.311 52.037 -0.011 0.000 0.774 98 A CB -0.004 18.999 19.000 0.005 0.000 1.015 98 A HN 0.560 nan 8.150 nan 0.000 0.498 99 N N -0.155 118.585 118.700 0.067 0.000 2.301 99 N HA 0.289 5.029 4.740 0.000 0.000 0.247 99 N C 0.565 176.155 175.510 0.133 0.000 1.347 99 N CA 0.697 53.806 53.050 0.100 0.000 0.844 99 N CB 0.117 38.677 38.487 0.122 0.000 1.332 99 N HN 1.701 nan 8.380 nan 0.000 0.494 100 G N 0.225 109.094 108.800 0.115 0.000 2.179 100 G HA2 -0.241 3.719 3.960 0.000 0.000 0.260 100 G HA3 -0.241 3.719 3.960 0.000 0.000 0.260 100 G C -0.553 174.481 174.900 0.223 0.000 0.977 100 G CA 0.576 45.771 45.100 0.159 0.000 0.641 100 G HN 0.346 nan 8.290 nan 0.000 0.533 101 L N 0.433 121.754 121.223 0.163 0.000 2.346 101 L HA 0.782 5.122 4.340 0.000 0.000 0.276 101 L C 0.865 177.778 176.870 0.071 0.000 1.006 101 L CA -0.784 54.147 54.840 0.152 0.000 0.817 101 L CB 1.971 44.113 42.059 0.139 0.000 1.272 101 L HN 0.259 nan 8.230 nan 0.000 0.421 102 A N 2.223 125.061 122.820 0.030 0.000 2.511 102 A HA 0.386 4.706 4.320 0.000 0.000 0.242 102 A C 0.498 178.176 177.584 0.157 0.000 1.069 102 A CA 0.385 52.375 52.037 -0.078 0.000 0.763 102 A CB -0.479 18.475 19.000 -0.076 0.000 1.001 102 A HN 0.849 nan 8.150 nan 0.000 0.498 103 F N 0.436 120.418 119.950 0.053 0.000 2.574 103 F HA -0.266 4.261 4.527 0.000 0.000 0.630 103 F C 1.480 177.435 175.800 0.258 0.000 0.496 103 F CA 1.645 59.759 58.000 0.190 0.000 0.836 103 F CB -1.496 37.613 39.000 0.183 0.000 1.679 103 F HN 0.657 nan 8.300 nan 0.000 0.260 104 S N 0.343 116.242 115.700 0.331 0.000 2.584 104 S HA 0.509 4.979 4.470 0.000 0.000 0.270 104 S C -0.216 174.496 174.600 0.186 0.000 1.346 104 S CA 0.012 58.329 58.200 0.194 0.000 1.018 104 S CB 1.007 64.278 63.200 0.118 0.000 0.899 104 S HN 0.751 nan 8.310 nan 0.000 0.542 105 V N 0.959 120.918 119.914 0.076 0.000 2.962 105 V HA 0.958 5.078 4.120 0.000 0.000 0.313 105 V C 0.088 176.249 176.094 0.111 0.000 1.099 105 V CA -0.877 61.417 62.300 -0.009 0.000 0.971 105 V CB 0.974 32.693 31.823 -0.174 0.000 1.028 105 V HN 1.102 nan 8.190 nan 0.000 0.430 106 A N 2.354 125.269 122.820 0.159 0.000 2.386 106 A HA 0.506 4.826 4.320 0.000 0.000 0.246 106 A C -0.170 177.638 177.584 0.374 0.000 1.089 106 A CA -0.211 52.003 52.037 0.294 0.000 0.790 106 A CB -0.143 19.058 19.000 0.335 0.000 1.042 106 A HN 1.635 nan 8.150 nan 0.000 0.497 107 Y N 0.606 120.989 120.300 0.139 0.000 2.969 107 Y HA 0.221 4.771 4.550 0.000 0.000 0.339 107 Y C 1.423 177.276 175.900 -0.078 0.000 1.272 107 Y CA 1.627 59.746 58.100 0.031 0.000 1.577 107 Y CB 0.024 38.477 38.460 -0.013 0.000 1.234 107 Y HN 1.601 nan 8.280 nan 0.000 0.590 108 G N 4.027 112.346 108.800 -0.801 0.000 2.234 108 G HA2 -0.287 3.673 3.960 0.000 0.000 0.235 108 G HA3 -0.287 3.673 3.960 0.000 0.000 0.235 108 G C -0.074 174.467 174.900 -0.599 0.000 0.997 108 G CA -0.055 44.519 45.100 -0.876 0.000 0.623 108 G HN 0.611 nan 8.290 nan 0.000 0.514 109 F N 3.350 123.178 119.950 -0.204 0.000 2.384 109 F HA 0.526 5.054 4.527 0.000 0.000 0.338 109 F C -1.171 174.541 175.800 -0.147 0.000 1.103 109 F CA -1.922 55.978 58.000 -0.167 0.000 1.157 109 F CB 0.816 39.710 39.000 -0.177 0.000 1.167 109 F HN -0.120 nan 8.300 nan 0.000 0.529 110 P HA 0.012 nan 4.420 nan 0.000 0.265 110 P C -0.553 176.729 177.300 -0.030 0.000 1.193 110 P CA -0.139 62.954 63.100 -0.010 0.000 0.765 110 P CB 0.605 32.291 31.700 -0.023 0.000 0.823 111 V N 6.085 125.989 119.914 -0.017 0.000 2.475 111 V HA -0.029 4.091 4.120 0.000 0.000 0.292 111 V C -1.637 174.408 176.094 -0.081 0.000 1.003 111 V CA -0.585 61.695 62.300 -0.034 0.000 1.120 111 V CB -0.797 31.040 31.823 0.024 0.000 0.937 111 V HN 0.600 nan 8.190 nan 0.000 0.476 112 P HA 0.152 nan 4.420 nan 0.000 0.269 112 P C -1.973 175.294 177.300 -0.055 0.000 1.215 112 P CA -1.288 61.747 63.100 -0.109 0.000 0.780 112 P CB 0.034 31.668 31.700 -0.110 0.000 0.898 113 P HA -0.180 nan 4.420 nan 0.000 0.216 113 P C 1.367 178.642 177.300 -0.042 0.000 1.153 113 P CA 1.796 64.882 63.100 -0.024 0.000 0.858 113 P CB -0.135 31.565 31.700 -0.001 0.000 0.789 114 S N -0.939 114.770 115.700 0.015 0.000 2.383 114 S HA -0.094 4.376 4.470 0.000 0.000 0.227 114 S C 1.733 176.220 174.600 -0.188 0.000 1.026 114 S CA 0.712 58.893 58.200 -0.033 0.000 0.981 114 S CB -1.015 62.321 63.200 0.227 0.000 0.818 114 S HN 0.051 nan 8.310 nan 0.000 0.472 115 L N 2.132 123.277 121.223 -0.130 0.000 2.141 115 L HA 0.055 4.395 4.340 0.000 0.000 0.209 115 L C 2.123 178.646 176.870 -0.579 0.000 1.094 115 L CA 1.525 56.150 54.840 -0.358 0.000 0.763 115 L CB -0.468 41.410 42.059 -0.302 0.000 0.908 115 L HN 0.118 nan 8.230 nan 0.000 0.437 116 R N -0.561 119.748 120.500 -0.318 0.000 2.091 116 R HA -0.150 4.190 4.340 0.000 0.000 0.238 116 R C 1.911 178.157 176.300 -0.090 0.000 1.136 116 R CA 1.585 57.593 56.100 -0.154 0.000 0.959 116 R CB -0.475 29.792 30.300 -0.055 0.000 0.856 116 R HN 0.444 nan 8.270 nan 0.000 0.437 117 N N 0.617 119.226 118.700 -0.152 0.000 2.270 117 N HA -0.056 4.684 4.740 0.000 0.000 0.181 117 N C 1.804 177.274 175.510 -0.067 0.000 1.016 117 N CA 0.912 53.890 53.050 -0.120 0.000 0.870 117 N CB -0.090 38.268 38.487 -0.214 0.000 0.979 117 N HN 0.211 nan 8.380 nan 0.000 0.431 118 I N 0.124 120.550 120.570 -0.240 0.000 2.163 118 I HA -0.325 3.845 4.170 0.000 0.000 0.243 118 I C 1.800 177.934 176.117 0.028 0.000 1.085 118 I CA 1.281 62.540 61.300 -0.068 0.000 1.347 118 I CB -0.390 37.478 38.000 -0.219 0.000 1.044 118 I HN 0.181 nan 8.210 nan 0.000 0.408 119 Y N 0.468 120.754 120.300 -0.023 0.000 2.224 119 Y HA -0.276 4.274 4.550 0.000 0.000 0.289 119 Y C 2.702 178.643 175.900 0.069 0.000 1.146 119 Y CA 0.384 58.511 58.100 0.046 0.000 1.182 119 Y CB -0.284 38.282 38.460 0.177 0.000 0.983 119 Y HN 0.201 nan 8.280 nan 0.000 0.524 120 A N 0.163 123.114 122.820 0.217 0.000 1.898 120 A HA -0.219 4.101 4.320 0.000 0.000 0.216 120 A C 1.948 179.600 177.584 0.114 0.000 1.181 120 A CA 1.779 53.922 52.037 0.175 0.000 0.620 120 A CB -0.516 18.556 19.000 0.119 0.000 0.819 120 A HN 0.385 nan 8.150 nan 0.000 0.442 121 E N 0.371 120.607 120.200 0.060 0.000 2.077 121 E HA -0.126 4.224 4.350 0.000 0.000 0.193 121 E C 1.788 178.304 176.600 -0.140 0.000 0.989 121 E CA 1.251 57.615 56.400 -0.060 0.000 0.800 121 E CB -0.512 29.084 29.700 -0.174 0.000 0.746 121 E HN 0.562 nan 8.360 nan 0.000 0.452 122 L N -0.269 120.773 121.223 -0.302 0.000 2.017 122 L HA -0.203 4.137 4.340 0.000 0.000 0.208 122 L C 2.595 179.352 176.870 -0.188 0.000 1.073 122 L CA 1.809 56.293 54.840 -0.593 0.000 0.745 122 L CB -0.498 40.759 42.059 -1.336 0.000 0.894 122 L HN 0.328 nan 8.230 nan 0.000 0.432 123 H N -0.264 118.804 119.070 -0.002 0.000 2.421 123 H HA -0.169 4.387 4.556 0.000 0.000 0.298 123 H C 2.368 177.728 175.328 0.052 0.000 1.087 123 H CA 1.625 57.770 56.048 0.161 0.000 1.330 123 H CB 0.100 29.980 29.762 0.197 0.000 1.388 123 H HN 0.078 nan 8.280 nan 0.000 0.526 124 R N -0.093 120.381 120.500 -0.042 0.000 2.090 124 R HA -0.077 4.263 4.340 0.000 0.000 0.228 124 R C 2.188 178.421 176.300 -0.112 0.000 1.110 124 R CA 1.451 57.489 56.100 -0.103 0.000 0.973 124 R CB -0.044 30.230 30.300 -0.042 0.000 0.869 124 R HN 0.524 nan 8.270 nan 0.000 0.440 125 S N -0.241 115.400 115.700 -0.100 0.000 2.421 125 S HA 0.083 4.554 4.470 0.000 0.000 0.224 125 S C 1.014 175.578 174.600 -0.059 0.000 1.035 125 S CA 0.025 58.177 58.200 -0.080 0.000 0.953 125 S CB 0.186 63.338 63.200 -0.080 0.000 0.810 125 S HN 0.205 nan 8.310 nan 0.000 0.497 126 L N 1.997 123.184 121.223 -0.060 0.000 2.445 126 L HA 0.447 4.787 4.340 0.000 0.000 0.252 126 L C -2.388 174.494 176.870 0.021 0.000 1.105 126 L CA -1.976 52.865 54.840 0.002 0.000 0.943 126 L CB 1.594 43.678 42.059 0.042 0.000 1.277 126 L HN -0.013 nan 8.230 nan 0.000 0.465 127 P HA -0.232 nan 4.420 nan 0.000 0.221 127 P C 1.291 178.599 177.300 0.014 0.000 1.141 127 P CA 1.000 64.031 63.100 -0.115 0.000 0.794 127 P CB 0.204 31.842 31.700 -0.103 0.000 0.764 128 E N -0.505 119.738 120.200 0.073 0.000 2.482 128 E HA -0.129 4.222 4.350 0.000 0.000 0.196 128 E C -0.171 176.528 176.600 0.164 0.000 1.047 128 E CA -0.072 56.389 56.400 0.101 0.000 0.869 128 E CB -0.433 29.322 29.700 0.092 0.000 0.836 128 E HN 0.217 nan 8.360 nan 0.000 0.520 129 F N 1.554 121.545 119.950 0.069 0.000 2.411 129 F HA 0.309 4.836 4.527 0.000 0.000 0.355 129 F C -0.370 175.524 175.800 0.156 0.000 1.117 129 F CA -0.535 57.520 58.000 0.092 0.000 1.139 129 F CB 1.454 40.492 39.000 0.062 0.000 1.120 129 F HN -0.231 nan 8.300 nan 0.000 0.493 130 S N 7.611 122.981 115.700 -0.550 0.000 2.449 130 S HA 0.543 5.013 4.470 0.000 0.000 0.310 130 S C -2.681 171.356 174.600 -0.939 0.000 1.096 130 S CA -1.800 56.109 58.200 -0.484 0.000 1.095 130 S CB 0.823 63.847 63.200 -0.294 0.000 1.007 130 S HN 0.412 nan 8.310 nan 0.000 0.474 131 P HA 0.207 nan 4.420 nan 0.000 0.263 131 P C -2.325 174.614 177.300 -0.602 0.000 1.195 131 P CA -0.813 61.937 63.100 -0.584 0.000 0.762 131 P CB -0.091 31.503 31.700 -0.177 0.000 0.799 132 P HA 0.095 nan 4.420 nan 0.000 0.276 132 P C 0.004 177.081 177.300 -0.373 0.000 1.252 132 P CA -0.038 62.703 63.100 -0.599 0.000 0.802 132 P CB 0.947 32.081 31.700 -0.945 0.000 1.035 133 D N -1.544 118.720 120.400 -0.226 0.000 2.340 133 D HA -0.004 4.636 4.640 0.000 0.000 0.220 133 D C 0.500 176.796 176.300 -0.006 0.000 1.039 133 D CA 0.380 54.332 54.000 -0.081 0.000 0.866 133 D CB -0.295 40.484 40.800 -0.035 0.000 0.913 133 D HN 0.530 nan 8.370 nan 0.000 0.523 134 H N -4.191 114.884 119.070 0.009 0.000 2.812 134 H HA 0.700 5.257 4.556 0.000 0.000 0.355 134 H C 0.711 176.110 175.328 0.119 0.000 1.207 134 H CA -0.916 55.153 56.048 0.036 0.000 1.217 134 H CB 1.347 31.124 29.762 0.025 0.000 1.874 134 H HN -0.204 nan 8.280 nan 0.000 0.581 135 G N -0.698 108.281 108.800 0.300 0.000 3.969 135 G HA2 0.130 4.091 3.960 0.000 0.000 0.291 135 G HA3 0.130 4.091 3.960 0.000 0.000 0.291 135 G C -0.725 174.303 174.900 0.213 0.000 1.016 135 G CA 0.031 45.260 45.100 0.215 0.000 0.819 135 G HN 0.773 nan 8.290 nan 0.000 0.493 136 C N 1.695 121.215 119.300 0.366 0.000 2.349 136 C HA 0.548 5.009 4.460 0.000 0.000 0.348 136 C C 0.794 175.813 174.990 0.049 0.000 1.223 136 C CA -0.703 58.412 59.018 0.162 0.000 1.746 136 C CB -0.669 27.109 27.740 0.063 0.000 2.360 136 C HN 0.212 nan 8.230 nan 0.000 0.533 137 L N 5.982 127.152 121.223 -0.088 0.000 2.783 137 L HA 0.246 4.586 4.340 0.000 0.000 0.236 137 L C 1.554 178.297 176.870 -0.212 0.000 1.225 137 L CA 0.720 55.376 54.840 -0.307 0.000 1.026 137 L CB -0.878 40.956 42.059 -0.375 0.000 1.314 137 L HN 0.664 nan 8.230 nan 0.000 0.489 138 D N 0.922 121.225 120.400 -0.161 0.000 2.182 138 D HA -0.149 4.491 4.640 0.000 0.000 0.201 138 D C 2.160 178.398 176.300 -0.103 0.000 0.986 138 D CA 1.389 55.237 54.000 -0.254 0.000 0.847 138 D CB 0.344 41.158 40.800 0.024 0.000 0.942 138 D HN 0.321 nan 8.370 nan 0.000 0.467 139 A N 0.310 123.143 122.820 0.021 0.000 1.933 139 A HA -0.154 4.166 4.320 0.000 0.000 0.218 139 A C 1.878 179.617 177.584 0.257 0.000 1.175 139 A CA 0.878 52.999 52.037 0.141 0.000 0.628 139 A CB -0.821 18.288 19.000 0.181 0.000 0.814 139 A HN 0.202 nan 8.150 nan 0.000 0.444 140 W N -0.373 120.942 121.300 0.025 0.000 2.407 140 W HA 0.087 4.748 4.660 0.000 0.000 0.305 140 W C 2.793 179.285 176.519 -0.046 0.000 1.196 140 W CA 0.514 57.864 57.345 0.007 0.000 1.311 140 W CB -1.234 28.325 29.460 0.164 0.000 1.135 140 W HN 0.385 nan 8.180 nan 0.000 0.514 141 A N -0.142 122.746 122.820 0.114 0.000 1.972 141 A HA -0.164 4.156 4.320 0.000 0.000 0.219 141 A C 2.128 179.760 177.584 0.081 0.000 1.169 141 A CA 2.138 54.147 52.037 -0.047 0.000 0.635 141 A CB -0.960 17.676 19.000 -0.607 0.000 0.810 141 A HN 0.158 nan 8.150 nan 0.000 0.446 142 S N -0.361 115.406 115.700 0.110 0.000 2.447 142 S HA -0.130 4.340 4.470 0.000 0.000 0.233 142 S C 1.706 176.375 174.600 0.115 0.000 1.006 142 S CA 1.253 59.575 58.200 0.204 0.000 0.957 142 S CB -0.170 63.151 63.200 0.202 0.000 0.773 142 S HN 0.737 nan 8.310 nan 0.000 0.507 143 Q N -0.276 119.565 119.800 0.067 0.000 2.360 143 Q HA 0.278 4.618 4.340 0.000 0.000 0.202 143 Q C 1.131 177.117 176.000 -0.024 0.000 0.915 143 Q CA 0.315 56.115 55.803 -0.005 0.000 0.943 143 Q CB 0.592 29.282 28.738 -0.080 0.000 1.064 143 Q HN 0.580 nan 8.270 nan 0.000 0.511 144 G N 0.367 109.181 108.800 0.025 0.000 2.148 144 G HA2 -0.205 3.755 3.960 0.000 0.000 0.203 144 G HA3 -0.205 3.755 3.960 0.000 0.000 0.203 144 G C 0.002 174.912 174.900 0.015 0.000 0.993 144 G CA -0.295 44.813 45.100 0.014 0.000 0.661 144 G HN 0.178 nan 8.290 nan 0.000 0.518 145 V N 1.626 121.568 119.914 0.047 0.000 2.387 145 V HA 0.467 4.588 4.120 0.000 0.000 0.260 145 V C 0.768 176.954 176.094 0.154 0.000 1.054 145 V CA -0.404 61.956 62.300 0.101 0.000 0.967 145 V CB 1.245 33.187 31.823 0.198 0.000 1.036 145 V HN 0.383 nan 8.190 nan 0.000 0.481 146 L N 7.172 128.464 121.223 0.115 0.000 2.342 146 L HA 0.349 4.689 4.340 0.000 0.000 0.285 146 L C 0.018 176.958 176.870 0.116 0.000 1.095 146 L CA 0.412 55.347 54.840 0.158 0.000 0.843 146 L CB 0.382 42.527 42.059 0.144 0.000 1.201 146 L HN 0.532 nan 8.230 nan 0.000 0.445 147 L N 6.610 127.934 121.223 0.168 0.000 2.358 147 L HA 0.275 4.616 4.340 0.000 0.000 0.274 147 L C -0.532 176.344 176.870 0.010 0.000 1.136 147 L CA -0.202 54.730 54.840 0.154 0.000 0.970 147 L CB 0.373 42.566 42.059 0.225 0.000 1.314 147 L HN 0.482 nan 8.230 nan 0.000 0.427 148 L N 3.255 124.392 121.223 -0.142 0.000 2.280 148 L HA 0.385 4.725 4.340 0.000 0.000 0.287 148 L C -0.082 176.568 176.870 -0.367 0.000 1.023 148 L CA 0.044 54.622 54.840 -0.436 0.000 0.819 148 L CB 1.064 42.788 42.059 -0.559 0.000 1.212 148 L HN 0.373 nan 8.230 nan 0.000 0.420 149 N N 1.780 120.228 118.700 -0.421 0.000 2.529 149 N HA 0.156 4.897 4.740 0.000 0.000 0.278 149 N C 0.966 176.265 175.510 -0.352 0.000 1.146 149 N CA 0.461 53.299 53.050 -0.353 0.000 0.980 149 N CB 1.165 39.449 38.487 -0.340 0.000 1.124 149 N HN 0.792 nan 8.380 nan 0.000 0.458 150 T N -0.685 113.726 114.554 -0.238 0.000 2.904 150 T HA 0.015 4.365 4.350 0.000 0.000 0.267 150 T C 0.769 175.411 174.700 -0.097 0.000 1.059 150 T CA 0.766 62.767 62.100 -0.165 0.000 1.137 150 T CB 0.135 68.950 68.868 -0.089 0.000 0.879 150 T HN 0.257 nan 8.240 nan 0.000 0.467 151 I N 1.837 122.335 120.570 -0.119 0.000 2.362 151 I HA 0.390 4.560 4.170 0.000 0.000 0.289 151 I C 0.776 176.680 176.117 -0.355 0.000 0.994 151 I CA -1.343 59.905 61.300 -0.086 0.000 1.158 151 I CB 1.419 39.448 38.000 0.047 0.000 1.315 151 I HN 0.193 nan 8.210 nan 0.000 0.451 152 L N 4.476 125.177 121.223 -0.869 0.000 2.567 152 L HA 0.069 4.409 4.340 0.000 0.000 0.225 152 L C 0.719 177.245 176.870 -0.574 0.000 1.119 152 L CA 0.520 54.816 54.840 -0.906 0.000 0.871 152 L CB -0.031 41.243 42.059 -1.308 0.000 1.036 152 L HN 0.777 nan 8.230 nan 0.000 0.459 153 T N -3.828 110.533 114.554 -0.321 0.000 2.864 153 T HA 0.665 5.015 4.350 0.000 0.000 0.299 153 T C -0.876 173.765 174.700 -0.099 0.000 1.166 153 T CA -0.702 61.403 62.100 0.008 0.000 1.007 153 T CB 2.748 71.827 68.868 0.351 0.000 1.219 153 T HN -0.227 nan 8.240 nan 0.000 0.506 154 V N -0.124 119.611 119.914 -0.298 0.000 3.216 154 V HA 0.625 4.745 4.120 0.000 0.000 0.302 154 V C -1.622 174.176 176.094 -0.493 0.000 1.286 154 V CA -0.840 61.182 62.300 -0.463 0.000 1.048 154 V CB 2.297 34.067 31.823 -0.087 0.000 1.081 154 V HN 1.236 nan 8.190 nan 0.000 0.442 155 Q N 2.676 122.273 119.800 -0.339 0.000 2.230 155 Q HA 0.393 4.733 4.340 0.000 0.000 0.253 155 Q C -0.257 175.757 176.000 0.023 0.000 0.919 155 Q CA -0.587 55.164 55.803 -0.087 0.000 0.908 155 Q CB 1.307 30.104 28.738 0.099 0.000 1.245 155 Q HN 0.713 nan 8.270 nan 0.000 0.437 156 K N 2.274 122.669 120.400 -0.008 0.000 2.473 156 K HA -0.102 4.218 4.320 0.000 0.000 0.277 156 K C 0.561 177.264 176.600 0.170 0.000 1.052 156 K CA 1.325 57.721 56.287 0.181 0.000 1.114 156 K CB -0.370 32.174 32.500 0.074 0.000 0.869 156 K HN 0.913 nan 8.250 nan 0.000 0.481 157 G N 3.689 112.660 108.800 0.284 0.000 2.196 157 G HA2 -0.316 3.644 3.960 0.000 0.000 0.268 157 G HA3 -0.316 3.644 3.960 0.000 0.000 0.268 157 G C -0.067 174.741 174.900 -0.153 0.000 0.975 157 G CA 0.745 45.930 45.100 0.142 0.000 0.648 157 G HN 0.653 nan 8.290 nan 0.000 0.538 158 K N 1.360 121.665 120.400 -0.158 0.000 2.606 158 K HA 0.302 4.622 4.320 0.000 0.000 0.196 158 K C -2.618 173.865 176.600 -0.195 0.000 1.048 158 K CA -1.712 54.480 56.287 -0.158 0.000 1.017 158 K CB 2.059 34.544 32.500 -0.025 0.000 1.413 158 K HN 0.147 nan 8.250 nan 0.000 0.568 159 P HA -0.002 nan 4.420 nan 0.000 0.271 159 P C 0.651 177.909 177.300 -0.070 0.000 1.233 159 P CA 0.830 63.809 63.100 -0.202 0.000 0.764 159 P CB 1.059 32.622 31.700 -0.228 0.000 0.825 160 G N 3.313 112.108 108.800 -0.008 0.000 2.194 160 G HA2 -0.320 3.640 3.960 0.000 0.000 0.236 160 G HA3 -0.320 3.640 3.960 0.000 0.000 0.236 160 G C 1.185 176.137 174.900 0.087 0.000 0.987 160 G CA 0.442 45.562 45.100 0.033 0.000 0.635 160 G HN 0.548 nan 8.290 nan 0.000 0.520 161 S N -0.394 115.374 115.700 0.114 0.000 2.419 161 S HA -0.079 4.391 4.470 0.000 0.000 0.235 161 S C 1.239 176.032 174.600 0.322 0.000 1.019 161 S CA 1.534 59.856 58.200 0.203 0.000 0.982 161 S CB -0.464 62.883 63.200 0.245 0.000 0.789 161 S HN 0.744 nan 8.310 nan 0.000 0.490 162 H N 0.186 119.310 119.070 0.090 0.000 2.472 162 H HA 0.557 5.113 4.556 0.000 0.000 0.287 162 H C 1.565 177.000 175.328 0.179 0.000 1.112 162 H CA 0.067 56.200 56.048 0.142 0.000 1.021 162 H CB 0.289 30.196 29.762 0.241 0.000 1.635 162 H HN 0.523 nan 8.280 nan 0.000 0.559 163 A N 0.439 123.389 122.820 0.216 0.000 1.970 163 A HA -0.079 4.241 4.320 0.000 0.000 0.216 163 A C 1.253 178.923 177.584 0.143 0.000 1.170 163 A CA 0.912 53.052 52.037 0.171 0.000 0.645 163 A CB 0.206 19.270 19.000 0.106 0.000 0.816 163 A HN 0.265 nan 8.150 nan 0.000 0.447 164 D N -0.256 120.198 120.400 0.091 0.000 2.643 164 D HA 0.198 4.838 4.640 0.000 0.000 0.244 164 D C 0.939 177.245 176.300 0.009 0.000 1.257 164 D CA 0.019 54.051 54.000 0.055 0.000 0.831 164 D CB 0.268 41.086 40.800 0.030 0.000 1.043 164 D HN 0.716 nan 8.370 nan 0.000 0.488 165 I N -3.644 116.920 120.570 -0.010 0.000 3.956 165 I HA 0.397 4.567 4.170 0.000 0.000 0.333 165 I C 1.159 177.175 176.117 -0.168 0.000 1.302 165 I CA 0.058 61.283 61.300 -0.126 0.000 1.122 165 I CB 0.638 38.506 38.000 -0.220 0.000 1.013 165 I HN -0.009 nan 8.210 nan 0.000 0.405 166 G N 0.498 109.281 108.800 -0.028 0.000 2.205 166 G HA2 -0.251 3.709 3.960 0.000 0.000 0.180 166 G HA3 -0.251 3.709 3.960 0.000 0.000 0.180 166 G C 0.396 175.490 174.900 0.323 0.000 1.004 166 G CA 0.041 45.190 45.100 0.082 0.000 0.670 166 G HN 0.566 nan 8.290 nan 0.000 0.496 167 W N 0.718 122.175 121.300 0.262 0.000 2.378 167 W HA 0.186 4.846 4.660 0.000 0.000 0.313 167 W C 2.849 179.517 176.519 0.249 0.000 1.197 167 W CA 1.445 58.953 57.345 0.271 0.000 1.304 167 W CB -0.176 29.393 29.460 0.182 0.000 1.148 167 W HN 0.401 nan 8.180 nan 0.000 0.494 168 A N 0.044 123.127 122.820 0.439 0.000 1.917 168 A HA -0.302 4.018 4.320 0.000 0.000 0.219 168 A C 1.491 179.221 177.584 0.242 0.000 1.182 168 A CA 1.833 54.023 52.037 0.255 0.000 0.633 168 A CB -1.617 17.500 19.000 0.194 0.000 0.819 168 A HN 0.622 nan 8.150 nan 0.000 0.448 169 W N -0.315 121.088 121.300 0.171 0.000 2.342 169 W HA -0.199 4.461 4.660 0.000 0.000 0.297 169 W C 1.704 178.341 176.519 0.196 0.000 1.213 169 W CA 1.852 59.287 57.345 0.150 0.000 1.251 169 W CB -0.473 29.068 29.460 0.135 0.000 1.136 169 W HN 0.331 nan 8.180 nan 0.000 0.526 170 F N 2.086 121.886 119.950 -0.250 0.000 2.128 170 F HA -0.095 4.432 4.527 0.000 0.000 0.295 170 F C 2.720 178.342 175.800 -0.297 0.000 1.100 170 F CA 2.820 60.453 58.000 -0.611 0.000 1.260 170 F CB -1.040 37.967 39.000 0.011 0.000 1.009 170 F HN -0.049 nan 8.300 nan 0.000 0.476 171 T N -2.358 112.009 114.554 -0.310 0.000 2.821 171 T HA -0.149 4.201 4.350 0.000 0.000 0.267 171 T C 1.637 176.127 174.700 -0.351 0.000 1.046 171 T CA 1.391 63.223 62.100 -0.448 0.000 1.139 171 T CB -0.704 67.985 68.868 -0.299 0.000 0.871 171 T HN 0.161 nan 8.240 nan 0.000 0.454 172 D N 0.877 121.135 120.400 -0.236 0.000 2.123 172 D HA -0.119 4.521 4.640 0.000 0.000 0.196 172 D C 1.904 178.059 176.300 -0.241 0.000 0.992 172 D CA 1.472 55.359 54.000 -0.187 0.000 0.833 172 D CB -0.596 40.147 40.800 -0.095 0.000 0.954 172 D HN 0.628 nan 8.370 nan 0.000 0.455 173 H N -0.053 118.727 119.070 -0.483 0.000 2.389 173 H HA -0.008 4.548 4.556 0.000 0.000 0.299 173 H C 1.920 177.035 175.328 -0.355 0.000 1.081 173 H CA 1.054 56.807 56.048 -0.491 0.000 1.345 173 H CB -0.077 29.207 29.762 -0.796 0.000 1.393 173 H HN -0.079 nan 8.280 nan 0.000 0.520 174 V N 0.421 120.088 119.914 -0.412 0.000 2.343 174 V HA -0.233 3.887 4.120 0.000 0.000 0.247 174 V C 2.446 178.477 176.094 -0.105 0.000 1.051 174 V CA 1.944 64.091 62.300 -0.255 0.000 1.036 174 V CB -0.451 31.134 31.823 -0.396 0.000 0.654 174 V HN 0.449 nan 8.190 nan 0.000 0.451 175 I N -0.053 120.426 120.570 -0.153 0.000 2.226 175 I HA -0.204 3.966 4.170 0.000 0.000 0.245 175 I C 2.522 178.584 176.117 -0.091 0.000 1.100 175 I CA 1.528 62.795 61.300 -0.055 0.000 1.374 175 I CB -0.415 37.518 38.000 -0.111 0.000 1.057 175 I HN 0.245 nan 8.210 nan 0.000 0.413 176 S N 0.711 116.302 115.700 -0.181 0.000 2.382 176 S HA -0.090 4.380 4.470 0.000 0.000 0.228 176 S C 1.949 176.456 174.600 -0.155 0.000 1.027 176 S CA 1.019 59.108 58.200 -0.185 0.000 0.991 176 S CB -0.181 62.886 63.200 -0.222 0.000 0.823 176 S HN 0.290 nan 8.310 nan 0.000 0.469 177 L N 1.007 122.113 121.223 -0.196 0.000 2.095 177 L HA 0.045 4.385 4.340 0.000 0.000 0.204 177 L C 2.144 179.044 176.870 0.049 0.000 1.080 177 L CA 1.038 55.790 54.840 -0.145 0.000 0.759 177 L CB -1.259 40.678 42.059 -0.203 0.000 0.914 177 L HN 0.311 nan 8.230 nan 0.000 0.439 178 L N -0.412 120.944 121.223 0.222 0.000 2.012 178 L HA -0.221 4.120 4.340 0.000 0.000 0.210 178 L C 2.861 179.869 176.870 0.230 0.000 1.073 178 L CA 1.789 56.818 54.840 0.315 0.000 0.748 178 L CB -1.667 40.568 42.059 0.293 0.000 0.891 178 L HN 0.264 nan 8.230 nan 0.000 0.431 179 S N -0.894 114.912 115.700 0.177 0.000 2.382 179 S HA -0.179 4.291 4.470 0.000 0.000 0.228 179 S C 1.832 176.589 174.600 0.261 0.000 1.027 179 S CA 1.437 59.728 58.200 0.153 0.000 0.991 179 S CB 0.087 63.260 63.200 -0.046 0.000 0.823 179 S HN 0.522 nan 8.310 nan 0.000 0.469 180 E N -0.083 120.177 120.200 0.101 0.000 2.051 180 E HA 0.035 4.385 4.350 0.000 0.000 0.189 180 E C 2.521 179.149 176.600 0.047 0.000 0.979 180 E CA 0.533 56.964 56.400 0.051 0.000 0.803 180 E CB -0.012 29.669 29.700 -0.032 0.000 0.761 180 E HN 0.266 nan 8.360 nan 0.000 0.451 181 R N 0.244 120.746 120.500 0.004 0.000 2.119 181 R HA 0.067 4.408 4.340 0.000 0.000 0.222 181 R C 0.440 176.811 176.300 0.119 0.000 1.088 181 R CA 0.277 56.353 56.100 -0.040 0.000 0.984 181 R CB -0.363 29.717 30.300 -0.367 0.000 0.884 181 R HN 0.081 nan 8.270 nan 0.000 0.447 182 L N 1.520 122.877 121.223 0.223 0.000 2.349 182 L HA 0.115 4.455 4.340 0.000 0.000 0.275 182 L C 1.508 178.565 176.870 0.312 0.000 1.115 182 L CA 0.458 55.451 54.840 0.255 0.000 0.820 182 L CB 0.995 43.184 42.059 0.217 0.000 1.135 182 L HN -0.118 nan 8.230 nan 0.000 0.445 183 K N 2.317 122.844 120.400 0.211 0.000 2.001 183 K HA 0.139 4.459 4.320 0.000 0.000 0.208 183 K C 0.133 176.858 176.600 0.208 0.000 1.048 183 K CA 1.480 57.855 56.287 0.147 0.000 0.932 183 K CB 0.010 32.555 32.500 0.075 0.000 0.715 183 K HN 0.703 nan 8.250 nan 0.000 0.437 184 A N -0.232 122.775 122.820 0.312 0.000 2.459 184 A HA 0.566 4.886 4.320 0.000 0.000 0.296 184 A C -1.534 176.357 177.584 0.512 0.000 1.039 184 A CA -0.756 51.564 52.037 0.471 0.000 0.698 184 A CB 1.609 20.730 19.000 0.201 0.000 1.261 184 A HN 0.277 nan 8.150 nan 0.000 0.405 185 C N 1.878 121.585 119.300 0.677 0.000 3.082 185 C HA 0.696 5.156 4.460 0.000 0.000 0.324 185 C C -1.086 173.860 174.990 -0.073 0.000 1.210 185 C CA -0.242 58.826 59.018 0.084 0.000 1.366 185 C CB 1.239 28.751 27.740 -0.380 0.000 1.756 185 C HN 0.925 nan 8.230 nan 0.000 0.485 186 V N 4.420 124.180 119.914 -0.257 0.000 2.439 186 V HA 0.531 4.651 4.120 0.000 0.000 0.282 186 V C -0.656 175.137 176.094 -0.501 0.000 1.039 186 V CA -0.059 62.046 62.300 -0.325 0.000 0.913 186 V CB 1.067 32.764 31.823 -0.211 0.000 0.983 186 V HN 0.670 nan 8.190 nan 0.000 0.460 187 F N 4.336 124.130 119.950 -0.261 0.000 2.449 187 F HA 0.614 5.141 4.527 0.000 0.000 0.342 187 F C 0.228 175.831 175.800 -0.328 0.000 1.127 187 F CA -0.549 57.296 58.000 -0.259 0.000 0.975 187 F CB 1.690 40.554 39.000 -0.226 0.000 1.146 187 F HN 0.259 nan 8.300 nan 0.000 0.444 188 M N 5.601 125.040 119.600 -0.268 0.000 2.066 188 M HA 0.452 4.933 4.480 0.000 0.000 0.340 188 M C -1.189 174.731 176.300 -0.633 0.000 1.053 188 M CA -0.273 54.741 55.300 -0.477 0.000 0.983 188 M CB 1.124 33.362 32.600 -0.603 0.000 1.520 188 M HN 0.408 nan 8.290 nan 0.000 0.428 189 L N 4.073 125.061 121.223 -0.392 0.000 2.316 189 L HA 0.509 4.849 4.340 0.000 0.000 0.280 189 L C -1.338 175.542 176.870 0.018 0.000 1.006 189 L CA -0.649 54.051 54.840 -0.233 0.000 0.836 189 L CB 0.986 42.996 42.059 -0.082 0.000 1.221 189 L HN 0.625 nan 8.230 nan 0.000 0.418 190 W N 3.188 124.558 121.300 0.118 0.000 2.361 190 W HA 0.681 5.341 4.660 0.000 0.000 0.314 190 W C 0.626 177.245 176.519 0.166 0.000 1.041 190 W CA -0.919 56.496 57.345 0.116 0.000 1.241 190 W CB 1.430 30.895 29.460 0.008 0.000 1.279 190 W HN 0.693 nan 8.180 nan 0.000 0.436 191 G N 0.858 109.886 108.800 0.380 0.000 2.663 191 G HA2 0.147 4.107 3.960 0.000 0.000 0.686 191 G HA3 0.147 4.107 3.960 0.000 0.000 0.686 191 G C 0.521 175.535 174.900 0.189 0.000 1.246 191 G CA -0.275 45.004 45.100 0.298 0.000 0.795 191 G HN 0.815 nan 8.290 nan 0.000 0.627 192 A N 0.424 123.323 122.820 0.132 0.000 2.015 192 A HA 0.081 4.401 4.320 0.000 0.000 0.219 192 A C 2.321 179.947 177.584 0.070 0.000 1.163 192 A CA 2.322 54.410 52.037 0.086 0.000 0.646 192 A CB -0.256 18.782 19.000 0.064 0.000 0.806 192 A HN 0.672 nan 8.150 nan 0.000 0.448 193 K N 0.015 120.462 120.400 0.077 0.000 2.031 193 K HA 0.026 4.346 4.320 0.000 0.000 0.205 193 K C 2.192 178.821 176.600 0.047 0.000 1.049 193 K CA 1.354 57.674 56.287 0.054 0.000 0.939 193 K CB -0.501 32.029 32.500 0.049 0.000 0.717 193 K HN 0.369 nan 8.250 nan 0.000 0.438 194 A N 0.382 123.246 122.820 0.073 0.000 1.930 194 A HA -0.029 4.291 4.320 0.000 0.000 0.217 194 A C 2.342 179.934 177.584 0.015 0.000 1.175 194 A CA 1.805 53.865 52.037 0.038 0.000 0.627 194 A CB -0.949 18.087 19.000 0.060 0.000 0.815 194 A HN 0.424 nan 8.150 nan 0.000 0.443 195 G N -0.131 108.696 108.800 0.045 0.000 2.485 195 G HA2 -0.261 3.699 3.960 0.000 0.000 0.221 195 G HA3 -0.261 3.699 3.960 0.000 0.000 0.221 195 G C 0.971 175.871 174.900 -0.001 0.000 1.115 195 G CA 1.234 46.350 45.100 0.026 0.000 0.751 195 G HN 0.458 nan 8.290 nan 0.000 0.567 196 D N 0.333 120.734 120.400 0.003 0.000 2.310 196 D HA -0.018 4.623 4.640 0.000 0.000 0.212 196 D C 2.189 178.470 176.300 -0.031 0.000 0.965 196 D CA 0.579 54.575 54.000 -0.007 0.000 0.879 196 D CB 0.086 40.889 40.800 0.005 0.000 0.921 196 D HN 0.207 nan 8.370 nan 0.000 0.510 197 K N 0.310 120.681 120.400 -0.048 0.000 2.487 197 K HA 0.182 4.503 4.320 0.000 0.000 0.192 197 K C 1.574 178.097 176.600 -0.128 0.000 1.027 197 K CA 0.092 56.329 56.287 -0.083 0.000 1.054 197 K CB 0.246 32.691 32.500 -0.091 0.000 0.824 197 K HN 0.019 nan 8.250 nan 0.000 0.510 198 A N 1.713 124.467 122.820 -0.110 0.000 2.121 198 A HA -0.104 4.216 4.320 0.000 0.000 0.218 198 A C 2.076 179.581 177.584 -0.132 0.000 1.154 198 A CA 1.545 53.499 52.037 -0.139 0.000 0.679 198 A CB -0.369 18.575 19.000 -0.094 0.000 0.795 198 A HN 0.343 nan 8.150 nan 0.000 0.458 199 S N -0.899 114.742 115.700 -0.097 0.000 2.603 199 S HA 0.216 4.686 4.470 0.000 0.000 0.220 199 S C 1.153 175.698 174.600 -0.091 0.000 0.967 199 S CA 0.430 58.584 58.200 -0.077 0.000 0.920 199 S CB -0.371 62.803 63.200 -0.045 0.000 0.773 199 S HN 0.449 nan 8.310 nan 0.000 0.529 200 L N 0.175 121.315 121.223 -0.138 0.000 2.664 200 L HA 0.515 4.855 4.340 0.000 0.000 0.233 200 L C 0.065 176.806 176.870 -0.215 0.000 1.113 200 L CA 0.057 54.805 54.840 -0.154 0.000 0.896 200 L CB 0.068 42.028 42.059 -0.164 0.000 1.163 200 L HN 0.277 nan 8.230 nan 0.000 0.497 201 I N -0.427 119.979 120.570 -0.275 0.000 2.460 201 I HA 0.139 4.309 4.170 0.000 0.000 0.298 201 I C 0.015 176.036 176.117 -0.160 0.000 0.989 201 I CA -0.331 60.753 61.300 -0.360 0.000 1.173 201 I CB 1.722 39.295 38.000 -0.712 0.000 1.338 201 I HN 0.015 nan 8.210 nan 0.000 0.456 202 N N 3.180 121.862 118.700 -0.030 0.000 2.415 202 N HA 0.089 4.829 4.740 0.000 0.000 0.246 202 N C 0.545 176.054 175.510 -0.001 0.000 1.078 202 N CA -0.178 52.870 53.050 -0.004 0.000 0.942 202 N CB 0.700 39.186 38.487 -0.001 0.000 1.140 202 N HN 0.604 nan 8.380 nan 0.000 0.501 203 S N 2.562 118.242 115.700 -0.032 0.000 2.515 203 S HA -0.100 4.370 4.470 0.000 0.000 0.231 203 S C 1.606 176.193 174.600 -0.021 0.000 0.987 203 S CA 0.611 58.795 58.200 -0.027 0.000 0.936 203 S CB 0.031 63.207 63.200 -0.040 0.000 0.766 203 S HN 0.604 nan 8.310 nan 0.000 0.528 204 K N 1.849 122.228 120.400 -0.036 0.000 2.186 204 K HA 0.123 4.443 4.320 0.000 0.000 0.202 204 K C 1.736 178.306 176.600 -0.051 0.000 1.052 204 K CA 1.126 57.393 56.287 -0.033 0.000 0.965 204 K CB 0.057 32.535 32.500 -0.036 0.000 0.746 204 K HN 0.170 nan 8.250 nan 0.000 0.457 205 K N -0.977 119.331 120.400 -0.154 0.000 2.168 205 K HA 0.065 4.385 4.320 0.000 0.000 0.201 205 K C 0.196 176.694 176.600 -0.171 0.000 1.049 205 K CA 0.527 56.633 56.287 -0.302 0.000 0.974 205 K CB 0.125 32.190 32.500 -0.724 0.000 0.792 205 K HN 0.161 nan 8.250 nan 0.000 0.463 206 H N -0.148 119.011 119.070 0.147 0.000 2.670 206 H HA 0.206 4.762 4.556 0.000 0.000 0.361 206 H C -1.003 174.225 175.328 -0.166 0.000 1.169 206 H CA -1.161 54.953 56.048 0.109 0.000 1.198 206 H CB 1.500 31.399 29.762 0.229 0.000 1.700 206 H HN -0.112 nan 8.280 nan 0.000 0.542 207 L N 2.571 123.501 121.223 -0.488 0.000 2.283 207 L HA 0.179 4.519 4.340 0.000 0.000 0.287 207 L C -0.751 175.975 176.870 -0.240 0.000 1.073 207 L CA -0.276 54.207 54.840 -0.595 0.000 0.822 207 L CB 0.068 41.418 42.059 -1.181 0.000 1.186 207 L HN 0.289 nan 8.230 nan 0.000 0.436 208 V N 7.211 127.031 119.914 -0.156 0.000 2.347 208 V HA 0.393 4.513 4.120 0.000 0.000 0.280 208 V C 0.140 176.121 176.094 -0.189 0.000 1.021 208 V CA -0.531 61.698 62.300 -0.118 0.000 0.847 208 V CB 1.243 33.003 31.823 -0.105 0.000 0.990 208 V HN 0.562 nan 8.190 nan 0.000 0.444 209 L N 5.427 126.485 121.223 -0.275 0.000 2.307 209 L HA 0.776 5.116 4.340 0.000 0.000 0.284 209 L C 0.280 176.996 176.870 -0.256 0.000 1.023 209 L CA -0.219 54.340 54.840 -0.469 0.000 0.810 209 L CB 2.182 43.642 42.059 -0.999 0.000 1.231 209 L HN 0.785 nan 8.230 nan 0.000 0.423 210 T N -0.655 113.900 114.554 0.000 0.000 2.906 210 T HA 0.870 5.221 4.350 0.000 0.000 0.295 210 T C -0.423 174.520 174.700 0.406 0.000 1.061 210 T CA -0.568 61.684 62.100 0.252 0.000 1.000 210 T CB 2.155 71.091 68.868 0.113 0.000 1.103 210 T HN 0.734 nan 8.240 nan 0.000 0.486 211 S N 1.095 117.023 115.700 0.379 0.000 2.683 211 S HA 0.453 4.923 4.470 0.000 0.000 0.269 211 S C -1.019 173.716 174.600 0.224 0.000 1.165 211 S CA -1.216 57.100 58.200 0.192 0.000 0.840 211 S CB 0.648 63.822 63.200 -0.044 0.000 1.169 211 S HN 0.910 nan 8.310 nan 0.000 0.490 212 Q N 0.051 119.944 119.800 0.154 0.000 2.524 212 Q HA 0.226 4.566 4.340 0.000 0.000 0.246 212 Q C -0.166 175.972 176.000 0.231 0.000 1.063 212 Q CA 0.058 55.966 55.803 0.176 0.000 0.945 212 Q CB 0.058 28.868 28.738 0.119 0.000 1.292 212 Q HN 0.698 nan 8.270 nan 0.000 0.518 213 H N 1.418 120.563 119.070 0.125 0.000 2.771 213 H HA -0.001 4.555 4.556 0.000 0.000 0.364 213 H C -1.524 173.677 175.328 -0.212 0.000 1.133 213 H CA -1.171 54.913 56.048 0.061 0.000 1.423 213 H CB 0.844 30.652 29.762 0.077 0.000 1.425 213 H HN 0.372 nan 8.280 nan 0.000 0.606 214 P HA -0.070 nan 4.420 nan 0.000 0.242 214 P C -0.013 177.098 177.300 -0.314 0.000 1.197 214 P CA 0.288 62.733 63.100 -1.093 0.000 0.765 214 P CB 0.042 30.631 31.700 -1.851 0.000 0.936 215 S N 1.622 117.401 115.700 0.133 0.000 2.558 215 S HA 0.034 4.504 4.470 0.000 0.000 0.293 215 S C -1.173 173.426 174.600 -0.001 0.000 1.292 215 S CA -0.780 57.478 58.200 0.097 0.000 1.063 215 S CB 0.119 63.359 63.200 0.067 0.000 0.831 215 S HN -0.046 nan 8.310 nan 0.000 0.499 216 P HA -0.102 nan 4.420 nan 0.000 0.218 216 P C 1.488 178.786 177.300 -0.003 0.000 1.146 216 P CA 0.485 63.576 63.100 -0.014 0.000 0.813 216 P CB 0.045 31.738 31.700 -0.011 0.000 0.778 217 L N 0.121 121.344 121.223 0.000 0.000 2.012 217 L HA -0.125 4.215 4.340 0.000 0.000 0.210 217 L C 2.197 179.073 176.870 0.010 0.000 1.073 217 L CA 2.180 57.022 54.840 0.003 0.000 0.748 217 L CB -1.504 40.554 42.059 -0.002 0.000 0.891 217 L HN -0.096 nan 8.230 nan 0.000 0.431 218 A N -1.510 121.322 122.820 0.019 0.000 2.178 218 A HA -0.209 4.111 4.320 0.000 0.000 0.218 218 A C 2.115 179.714 177.584 0.026 0.000 1.157 218 A CA 1.315 53.371 52.037 0.031 0.000 0.689 218 A CB -0.594 18.441 19.000 0.058 0.000 0.787 218 A HN 0.695 nan 8.150 nan 0.000 0.465 219 Q N -0.535 119.275 119.800 0.017 0.000 2.291 219 Q HA -0.149 4.192 4.340 0.000 0.000 0.206 219 Q C 0.330 176.338 176.000 0.013 0.000 0.976 219 Q CA 1.255 57.067 55.803 0.015 0.000 0.875 219 Q CB -0.098 28.645 28.738 0.009 0.000 0.927 219 Q HN 0.691 nan 8.270 nan 0.000 0.450 220 N N -0.403 118.304 118.700 0.012 0.000 2.273 220 N HA 0.096 4.836 4.740 0.000 0.000 0.231 220 N C -0.822 174.694 175.510 0.011 0.000 1.134 220 N CA -0.046 53.010 53.050 0.009 0.000 0.856 220 N CB 0.876 39.368 38.487 0.007 0.000 1.068 220 N HN -0.072 nan 8.380 nan 0.000 0.510 221 S N -0.182 115.526 115.700 0.014 0.000 2.587 221 S HA -0.024 4.446 4.470 0.000 0.000 0.260 221 S C 1.463 176.070 174.600 0.011 0.000 1.353 221 S CA 0.045 58.254 58.200 0.015 0.000 0.995 221 S CB 0.382 63.594 63.200 0.020 0.000 0.912 221 S HN 0.528 nan 8.310 nan 0.000 0.568 222 T N 0.358 114.918 114.554 0.011 0.000 3.219 222 T HA -0.036 4.314 4.350 0.000 0.000 0.264 222 T C 0.706 175.410 174.700 0.007 0.000 1.178 222 T CA 0.091 62.196 62.100 0.008 0.000 1.057 222 T CB -0.510 68.363 68.868 0.008 0.000 0.919 222 T HN 0.613 nan 8.240 nan 0.000 0.545 223 R N -0.252 120.253 120.500 0.007 0.000 4.000 223 R HA -0.164 4.176 4.340 0.000 0.000 0.348 223 R C 0.353 176.656 176.300 0.004 0.000 1.204 223 R CA 1.607 57.709 56.100 0.005 0.000 0.987 223 R CB -2.118 28.184 30.300 0.003 0.000 1.446 223 R HN 0.643 nan 8.270 nan 0.000 0.555 224 K N 0.390 120.794 120.400 0.007 0.000 3.413 224 K HA 0.137 4.457 4.320 0.000 0.000 0.180 224 K C -0.373 176.233 176.600 0.010 0.000 1.038 224 K CA 0.227 56.518 56.287 0.007 0.000 0.864 224 K CB 0.602 33.105 32.500 0.006 0.000 0.739 224 K HN 0.124 nan 8.250 nan 0.000 0.477 225 S N -0.875 114.833 115.700 0.012 0.000 2.690 225 S HA 0.576 5.046 4.470 0.000 0.000 0.285 225 S C 1.345 175.956 174.600 0.018 0.000 1.135 225 S CA 0.183 58.393 58.200 0.017 0.000 1.020 225 S CB 1.380 64.592 63.200 0.021 0.000 1.159 225 S HN 0.346 nan 8.310 nan 0.000 0.534 226 A N 0.246 123.080 122.820 0.023 0.000 1.897 226 A HA 0.153 4.474 4.320 0.000 0.000 0.215 226 A C 0.915 178.517 177.584 0.030 0.000 1.181 226 A CA 0.813 52.865 52.037 0.025 0.000 0.620 226 A CB -0.671 18.345 19.000 0.027 0.000 0.821 226 A HN 0.840 nan 8.150 nan 0.000 0.443 227 Q N -0.091 119.731 119.800 0.038 0.000 2.248 227 Q HA 0.467 4.807 4.340 0.000 0.000 0.263 227 Q C -0.711 175.311 176.000 0.036 0.000 1.007 227 Q CA -0.895 54.937 55.803 0.047 0.000 0.877 227 Q CB 0.899 29.680 28.738 0.072 0.000 1.315 227 Q HN 0.631 nan 8.270 nan 0.000 0.454 228 Q N 0.720 120.538 119.800 0.030 0.000 2.354 228 Q HA 0.285 4.625 4.340 0.000 0.000 0.244 228 Q C -0.745 175.253 176.000 -0.004 0.000 0.969 228 Q CA -0.514 55.291 55.803 0.004 0.000 0.885 228 Q CB 0.857 29.587 28.738 -0.013 0.000 1.241 228 Q HN 0.272 nan 8.270 nan 0.000 0.461 229 K N 1.248 121.637 120.400 -0.017 0.000 2.319 229 K HA -0.021 4.299 4.320 0.000 0.000 0.265 229 K C 0.399 176.964 176.600 -0.058 0.000 1.000 229 K CA -0.182 56.101 56.287 -0.007 0.000 0.943 229 K CB 0.338 32.834 32.500 -0.006 0.000 0.950 229 K HN 0.586 nan 8.250 nan 0.000 0.485 230 F N 2.374 122.214 119.950 -0.183 0.000 2.026 230 F HA -0.165 4.362 4.527 0.000 0.000 0.296 230 F C 1.001 176.622 175.800 -0.298 0.000 1.133 230 F CA 1.171 58.978 58.000 -0.321 0.000 1.188 230 F CB 0.094 38.875 39.000 -0.364 0.000 0.968 230 F HN 0.334 nan 8.300 nan 0.000 0.476 231 L N 1.526 122.720 121.223 -0.048 0.000 2.534 231 L HA 0.175 4.515 4.340 0.000 0.000 0.271 231 L C 1.029 177.791 176.870 -0.179 0.000 1.178 231 L CA 1.416 56.188 54.840 -0.114 0.000 0.907 231 L CB -0.361 41.700 42.059 0.004 0.000 1.164 231 L HN 0.711 nan 8.230 nan 0.000 0.482 232 G N 4.180 112.839 108.800 -0.235 0.000 2.141 232 G HA2 -0.316 3.644 3.960 0.000 0.000 0.231 232 G HA3 -0.316 3.644 3.960 0.000 0.000 0.231 232 G C 0.761 175.521 174.900 -0.233 0.000 0.984 232 G CA 0.495 45.485 45.100 -0.183 0.000 0.660 232 G HN 0.806 nan 8.290 nan 0.000 0.525 233 N N 0.834 119.286 118.700 -0.413 0.000 2.396 233 N HA -0.033 4.707 4.740 0.000 0.000 0.180 233 N C 1.158 176.517 175.510 -0.251 0.000 1.028 233 N CA 1.071 53.847 53.050 -0.455 0.000 0.893 233 N CB -0.455 37.441 38.487 -0.985 0.000 0.967 233 N HN 0.425 nan 8.380 nan 0.000 0.440 234 N N -0.749 117.808 118.700 -0.238 0.000 2.800 234 N HA -0.201 4.539 4.740 0.000 0.000 0.250 234 N C -0.069 175.420 175.510 -0.034 0.000 1.078 234 N CA 1.028 54.018 53.050 -0.100 0.000 0.804 234 N CB -1.528 36.931 38.487 -0.046 0.000 1.135 234 N HN 0.482 nan 8.380 nan 0.000 0.565 235 H N -0.764 118.110 119.070 -0.327 0.000 2.352 235 H HA -0.010 4.546 4.556 0.000 0.000 0.299 235 H C 1.828 176.885 175.328 -0.451 0.000 1.097 235 H CA 1.687 57.489 56.048 -0.409 0.000 1.311 235 H CB -0.418 29.023 29.762 -0.536 0.000 1.377 235 H HN 0.432 nan 8.280 nan 0.000 0.504 236 F N -0.793 119.049 119.950 -0.180 0.000 2.293 236 F HA -0.088 4.440 4.527 0.000 0.000 0.297 236 F C 2.481 178.214 175.800 -0.112 0.000 1.089 236 F CA 0.376 58.176 58.000 -0.334 0.000 1.377 236 F CB -0.415 38.107 39.000 -0.797 0.000 1.051 236 F HN -0.067 nan 8.300 nan 0.000 0.511 237 V N 0.364 120.318 119.914 0.067 0.000 2.307 237 V HA -0.274 3.846 4.120 0.000 0.000 0.245 237 V C 2.337 178.476 176.094 0.075 0.000 1.045 237 V CA 1.609 63.951 62.300 0.071 0.000 1.024 237 V CB -0.708 31.133 31.823 0.029 0.000 0.651 237 V HN 0.294 nan 8.190 nan 0.000 0.449 238 L N 0.140 121.384 121.223 0.034 0.000 2.079 238 L HA -0.182 4.158 4.340 0.000 0.000 0.210 238 L C 2.736 179.649 176.870 0.073 0.000 1.081 238 L CA 1.559 56.419 54.840 0.033 0.000 0.752 238 L CB -0.822 41.219 42.059 -0.030 0.000 0.896 238 L HN 0.362 nan 8.230 nan 0.000 0.433 239 A N 0.328 123.181 122.820 0.056 0.000 1.865 239 A HA -0.244 4.076 4.320 0.000 0.000 0.217 239 A C 2.084 179.800 177.584 0.220 0.000 1.191 239 A CA 2.186 54.298 52.037 0.125 0.000 0.623 239 A CB -0.648 18.444 19.000 0.155 0.000 0.826 239 A HN 0.427 nan 8.150 nan 0.000 0.444 240 N N 0.449 119.291 118.700 0.236 0.000 2.244 240 N HA -0.116 4.624 4.740 0.000 0.000 0.183 240 N C 1.394 176.985 175.510 0.136 0.000 1.016 240 N CA 1.307 54.474 53.050 0.194 0.000 0.866 240 N CB -0.564 38.059 38.487 0.226 0.000 0.980 240 N HN 0.486 nan 8.380 nan 0.000 0.430 241 N N 0.366 119.148 118.700 0.136 0.000 2.120 241 N HA -0.115 4.625 4.740 0.000 0.000 0.188 241 N C 1.526 177.111 175.510 0.125 0.000 1.024 241 N CA 0.528 53.642 53.050 0.108 0.000 0.852 241 N CB -0.588 37.958 38.487 0.098 0.000 1.003 241 N HN 0.228 nan 8.380 nan 0.000 0.424 242 F N 1.477 121.439 119.950 0.020 0.000 2.146 242 F HA 0.008 4.536 4.527 0.000 0.000 0.298 242 F C 1.971 177.779 175.800 0.014 0.000 1.096 242 F CA 0.946 58.954 58.000 0.014 0.000 1.275 242 F CB -0.211 38.797 39.000 0.012 0.000 1.008 242 F HN -0.056 nan 8.300 nan 0.000 0.480 243 L N 0.019 121.313 121.223 0.117 0.000 2.017 243 L HA -0.224 4.117 4.340 0.000 0.000 0.208 243 L C 2.704 179.534 176.870 -0.067 0.000 1.073 243 L CA 1.848 56.693 54.840 0.009 0.000 0.745 243 L CB -0.833 41.260 42.059 0.057 0.000 0.894 243 L HN 0.113 nan 8.230 nan 0.000 0.432 244 R N 0.636 121.119 120.500 -0.030 0.000 2.081 244 R HA -0.233 4.107 4.340 0.000 0.000 0.235 244 R C 2.240 178.494 176.300 -0.077 0.000 1.131 244 R CA 1.903 57.980 56.100 -0.039 0.000 0.960 244 R CB -0.232 30.064 30.300 -0.008 0.000 0.856 244 R HN 0.393 nan 8.270 nan 0.000 0.436 245 E N 0.215 120.352 120.200 -0.105 0.000 2.153 245 E HA -0.171 4.179 4.350 0.000 0.000 0.194 245 E C 0.939 177.416 176.600 -0.205 0.000 0.988 245 E CA 1.012 57.328 56.400 -0.140 0.000 0.811 245 E CB 0.230 29.845 29.700 -0.142 0.000 0.746 245 E HN 0.174 nan 8.360 nan 0.000 0.466 246 K N -0.531 119.691 120.400 -0.297 0.000 2.404 246 K HA 0.076 4.396 4.320 0.000 0.000 0.194 246 K C 0.733 177.239 176.600 -0.157 0.000 1.023 246 K CA 0.681 56.795 56.287 -0.290 0.000 1.094 246 K CB 0.872 33.094 32.500 -0.463 0.000 0.841 246 K HN 0.298 nan 8.250 nan 0.000 0.523 247 G N 1.948 110.678 108.800 -0.117 0.000 2.198 247 G HA2 -0.251 3.709 3.960 0.000 0.000 0.257 247 G HA3 -0.251 3.709 3.960 0.000 0.000 0.257 247 G C -0.184 174.680 174.900 -0.059 0.000 1.042 247 G CA 0.064 45.120 45.100 -0.073 0.000 0.791 247 G HN 0.203 nan 8.290 nan 0.000 0.502 248 L N 0.036 121.221 121.223 -0.062 0.000 2.334 248 L HA 0.724 5.065 4.340 0.000 0.000 0.276 248 L C 1.319 178.166 176.870 -0.040 0.000 1.014 248 L CA -0.746 54.068 54.840 -0.044 0.000 0.815 248 L CB 1.696 43.734 42.059 -0.035 0.000 1.268 248 L HN 0.209 nan 8.230 nan 0.000 0.428 249 G N 1.267 110.043 108.800 -0.040 0.000 2.265 249 G HA2 0.057 4.017 3.960 0.000 0.000 0.240 249 G HA3 0.057 4.017 3.960 0.000 0.000 0.240 249 G C -0.102 174.763 174.900 -0.058 0.000 1.270 249 G CA -0.290 44.783 45.100 -0.045 0.000 0.901 249 G HN 0.681 nan 8.290 nan 0.000 0.507 250 E N 0.463 120.630 120.200 -0.055 0.000 2.408 250 E HA 0.083 4.433 4.350 0.000 0.000 0.259 250 E C 0.464 176.964 176.600 -0.167 0.000 1.110 250 E CA -0.400 55.958 56.400 -0.070 0.000 0.929 250 E CB 0.946 30.631 29.700 -0.026 0.000 0.971 250 E HN 0.212 nan 8.360 nan 0.000 0.438 251 I N 2.212 122.597 120.570 -0.308 0.000 2.441 251 I HA 0.015 4.186 4.170 0.000 0.000 0.287 251 I C 0.233 175.962 176.117 -0.647 0.000 1.049 251 I CA -0.149 60.764 61.300 -0.645 0.000 1.381 251 I CB 0.613 37.814 38.000 -1.333 0.000 1.409 251 I HN 0.447 nan 8.210 nan 0.000 0.523 252 D N 5.907 126.047 120.400 -0.433 0.000 2.380 252 D HA 0.099 4.739 4.640 0.000 0.000 0.230 252 D C 0.424 176.637 176.300 -0.146 0.000 1.154 252 D CA -0.290 53.591 54.000 -0.198 0.000 0.859 252 D CB 0.422 41.195 40.800 -0.044 0.000 1.045 252 D HN 0.377 nan 8.370 nan 0.000 0.495 253 W N 2.945 124.294 121.300 0.081 0.000 3.047 253 W HA 0.140 4.801 4.660 0.000 0.000 0.250 253 W C 1.029 177.928 176.519 0.634 0.000 1.314 253 W CA -0.591 56.831 57.345 0.127 0.000 1.540 253 W CB 0.145 29.473 29.460 -0.219 0.000 1.127 253 W HN 0.044 nan 8.180 nan 0.000 0.679 254 R N 1.510 122.370 120.500 0.600 0.000 2.489 254 R HA 0.303 4.643 4.340 0.000 0.000 0.287 254 R C -0.083 176.401 176.300 0.308 0.000 1.053 254 R CA 0.195 56.531 56.100 0.393 0.000 1.036 254 R CB 0.344 30.747 30.300 0.171 0.000 0.966 254 R HN 0.011 nan 8.270 nan 0.000 0.432 255 L N 0.000 121.307 121.223 0.140 0.000 2.949 255 L HA 0.000 4.340 4.340 0.000 0.000 0.249 255 L CA 0.000 54.910 54.840 0.116 0.000 0.813 255 L CB 0.000 42.084 42.059 0.042 0.000 0.961 255 L HN 0.000 nan 8.230 nan 0.000 0.502