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 2uub_1_G DATA FIRST_RESID 2 DATA SEQUENCE ARRRRAEVRQ LQPDLVYGDV LVTAFINKIM RDGKKNLAAR IFYDACKIIQ DATA SEQUENCE EKTGQEPLKV FKQAVENVKP RMEVRSRRVG GANYQVPMEV SPRRQQSLAL DATA SEQUENCE RWLVQAANQR PERRAAVRIA HELMDAAEGK GGAVKKKEDV ERMAEANRAY DATA SEQUENCE AHYRW 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.578 177.584 -0.009 0.000 1.274 2 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 3 R N 0.331 120.824 120.500 -0.012 0.000 2.062 3 R HA 0.011 4.351 4.340 -0.000 0.000 0.229 3 R C 2.232 178.525 176.300 -0.012 0.000 1.128 3 R CA 1.654 57.745 56.100 -0.015 0.000 0.960 3 R CB -0.110 30.181 30.300 -0.016 0.000 0.855 3 R HN 0.550 nan 8.270 nan 0.000 0.432 4 R N -0.264 120.230 120.500 -0.010 0.000 2.064 4 R HA -0.037 4.303 4.340 -0.000 0.000 0.228 4 R C 0.679 176.975 176.300 -0.006 0.000 1.144 4 R CA 1.181 57.276 56.100 -0.008 0.000 0.932 4 R CB 0.129 30.425 30.300 -0.007 0.000 0.833 4 R HN -0.053 nan 8.270 nan 0.000 0.429 5 R N 0.259 120.756 120.500 -0.005 0.000 2.774 5 R HA 0.217 4.557 4.340 -0.000 0.000 0.272 5 R C -1.465 174.834 176.300 -0.001 0.000 1.000 5 R CA -0.745 55.353 56.100 -0.003 0.000 0.906 5 R CB 1.135 31.434 30.300 -0.002 0.000 1.227 5 R HN 0.153 nan 8.270 nan 0.000 0.468 6 R N 1.598 122.098 120.500 0.001 0.000 2.484 6 R HA 0.181 4.521 4.340 -0.000 0.000 0.293 6 R C -0.361 175.940 176.300 0.002 0.000 1.023 6 R CA 0.399 56.501 56.100 0.003 0.000 1.037 6 R CB 0.332 30.636 30.300 0.005 0.000 0.951 6 R HN 0.627 nan 8.270 nan 0.000 0.418 7 A N 4.558 127.378 122.820 0.001 0.000 2.483 7 A HA 0.040 4.360 4.320 -0.000 0.000 0.238 7 A C -0.353 177.231 177.584 0.000 0.000 1.070 7 A CA 0.020 52.056 52.037 -0.000 0.000 0.770 7 A CB 0.239 19.238 19.000 -0.001 0.000 1.008 7 A HN 0.836 nan 8.150 nan 0.000 0.497 8 E N 1.033 121.233 120.200 -0.001 0.000 2.167 8 E HA 0.338 4.688 4.350 -0.000 0.000 0.284 8 E C -0.749 175.850 176.600 -0.002 0.000 1.016 8 E CA -0.692 55.708 56.400 -0.000 0.000 0.817 8 E CB 1.307 31.007 29.700 0.000 0.000 1.080 8 E HN 0.408 nan 8.360 nan 0.000 0.397 9 V N 4.294 124.207 119.914 -0.002 0.000 2.441 9 V HA -0.070 4.050 4.120 -0.000 0.000 0.279 9 V C 0.939 177.031 176.094 -0.003 0.000 0.990 9 V CA 0.297 62.595 62.300 -0.003 0.000 1.116 9 V CB -0.646 31.174 31.823 -0.003 0.000 0.977 9 V HN 0.635 nan 8.190 nan 0.000 0.470 10 R N 3.863 124.360 120.500 -0.004 0.000 2.513 10 R HA -0.016 4.324 4.340 -0.000 0.000 0.333 10 R C 0.231 176.530 176.300 -0.002 0.000 0.925 10 R CA -0.142 55.956 56.100 -0.003 0.000 1.072 10 R CB 0.156 30.452 30.300 -0.006 0.000 0.914 10 R HN 0.714 nan 8.270 nan 0.000 0.408 11 Q N 3.498 123.299 119.800 0.001 0.000 2.314 11 Q HA 0.252 4.592 4.340 -0.000 0.000 0.258 11 Q C -0.542 175.461 176.000 0.005 0.000 0.954 11 Q CA 0.069 55.874 55.803 0.004 0.000 0.890 11 Q CB 1.053 29.795 28.738 0.006 0.000 1.210 11 Q HN 0.538 nan 8.270 nan 0.000 0.410 12 L N 2.071 123.299 121.223 0.007 0.000 2.387 12 L HA 0.392 4.732 4.340 -0.000 0.000 0.266 12 L C 0.186 177.065 176.870 0.015 0.000 1.059 12 L CA -1.185 53.660 54.840 0.009 0.000 0.801 12 L CB 1.111 43.173 42.059 0.006 0.000 1.223 12 L HN 0.426 nan 8.230 nan 0.000 0.456 13 Q N 2.523 122.333 119.800 0.016 0.000 2.288 13 Q HA 0.253 4.593 4.340 -0.000 0.000 0.258 13 Q C -2.165 173.856 176.000 0.035 0.000 0.957 13 Q CA -1.726 54.091 55.803 0.024 0.000 0.919 13 Q CB 0.945 29.698 28.738 0.023 0.000 1.185 13 Q HN 0.247 nan 8.270 nan 0.000 0.408 14 P HA -0.107 nan 4.420 nan 0.000 0.268 14 P C -0.166 177.182 177.300 0.079 0.000 1.208 14 P CA -0.222 62.914 63.100 0.059 0.000 0.777 14 P CB 0.653 32.387 31.700 0.057 0.000 0.875 15 D N 1.428 121.893 120.400 0.109 0.000 2.472 15 D HA -0.055 4.585 4.640 -0.000 0.000 0.237 15 D C 1.233 177.634 176.300 0.169 0.000 1.141 15 D CA -0.073 54.027 54.000 0.167 0.000 0.875 15 D CB 0.466 41.410 40.800 0.241 0.000 1.192 15 D HN 0.059 nan 8.370 nan 0.000 0.450 16 L N 3.685 125.016 121.223 0.180 0.000 2.240 16 L HA -0.053 4.287 4.340 -0.000 0.000 0.211 16 L C 1.941 178.850 176.870 0.066 0.000 1.106 16 L CA 0.621 55.525 54.840 0.106 0.000 0.793 16 L CB -0.771 41.341 42.059 0.088 0.000 0.927 16 L HN 0.402 nan 8.230 nan 0.000 0.446 17 V N -2.652 117.349 119.914 0.145 0.000 3.431 17 V HA -0.048 4.072 4.120 -0.000 0.000 0.253 17 V C 1.148 177.158 176.094 -0.140 0.000 1.184 17 V CA 0.593 62.875 62.300 -0.030 0.000 1.104 17 V CB -0.115 31.646 31.823 -0.103 0.000 0.799 17 V HN 0.283 nan 8.190 nan 0.000 0.462 18 Y N -0.305 120.065 120.300 0.117 0.000 2.610 18 Y HA 0.499 5.049 4.550 -0.000 0.000 0.254 18 Y C 1.794 177.743 175.900 0.081 0.000 1.110 18 Y CA -0.113 58.048 58.100 0.102 0.000 1.238 18 Y CB 0.458 39.003 38.460 0.141 0.000 1.322 18 Y HN 0.187 nan 8.280 nan 0.000 0.547 19 G N 1.472 110.392 108.800 0.201 0.000 2.341 19 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.292 19 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.292 19 G C -0.355 174.626 174.900 0.136 0.000 1.021 19 G CA 0.856 46.034 45.100 0.131 0.000 0.905 19 G HN 0.368 nan 8.290 nan 0.000 0.508 20 D N -0.584 119.914 120.400 0.164 0.000 2.391 20 D HA 0.422 5.062 4.640 -0.000 0.000 0.245 20 D C 1.701 178.054 176.300 0.089 0.000 1.069 20 D CA 0.023 54.100 54.000 0.129 0.000 0.831 20 D CB 1.958 42.850 40.800 0.153 0.000 1.204 20 D HN 0.343 nan 8.370 nan 0.000 0.503 21 V N 2.941 122.898 119.914 0.071 0.000 2.453 21 V HA -0.119 4.001 4.120 -0.000 0.000 0.247 21 V C 2.307 178.431 176.094 0.049 0.000 1.048 21 V CA 0.693 63.022 62.300 0.049 0.000 1.049 21 V CB -0.720 31.126 31.823 0.039 0.000 0.672 21 V HN 0.504 nan 8.190 nan 0.000 0.457 22 L N 0.467 121.737 121.223 0.078 0.000 2.129 22 L HA -0.091 4.249 4.340 -0.000 0.000 0.212 22 L C 2.372 179.340 176.870 0.163 0.000 1.087 22 L CA 1.985 56.897 54.840 0.120 0.000 0.757 22 L CB -0.603 41.543 42.059 0.145 0.000 0.896 22 L HN 0.212 nan 8.230 nan 0.000 0.434 23 V N -1.188 118.753 119.914 0.045 0.000 2.283 23 V HA -0.245 3.875 4.120 -0.000 0.000 0.243 23 V C 2.426 178.376 176.094 -0.239 0.000 1.039 23 V CA 2.058 64.201 62.300 -0.262 0.000 1.016 23 V CB -0.896 30.729 31.823 -0.331 0.000 0.650 23 V HN 0.498 nan 8.190 nan 0.000 0.449 24 T N 0.665 115.157 114.554 -0.104 0.000 2.699 24 T HA -0.245 4.105 4.350 -0.000 0.000 0.268 24 T C 2.042 176.695 174.700 -0.078 0.000 1.036 24 T CA 1.758 63.809 62.100 -0.083 0.000 1.147 24 T CB -0.507 68.350 68.868 -0.018 0.000 0.862 24 T HN 0.570 nan 8.240 nan 0.000 0.446 25 A N 1.434 124.241 122.820 -0.022 0.000 1.849 25 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 25 A C 2.016 179.601 177.584 0.001 0.000 1.202 25 A CA 1.818 53.856 52.037 0.002 0.000 0.629 25 A CB -1.228 17.798 19.000 0.044 0.000 0.834 25 A HN 0.460 nan 8.150 nan 0.000 0.447 26 F N 0.768 120.647 119.950 -0.118 0.000 2.161 26 F HA -0.205 4.322 4.527 -0.000 0.000 0.300 26 F C 2.028 177.674 175.800 -0.258 0.000 1.089 26 F CA 1.397 59.314 58.000 -0.138 0.000 1.282 26 F CB -0.113 38.847 39.000 -0.067 0.000 1.010 26 F HN 0.165 nan 8.300 nan 0.000 0.485 27 I N 0.620 120.977 120.570 -0.356 0.000 2.163 27 I HA -0.343 3.827 4.170 -0.000 0.000 0.243 27 I C 1.959 177.909 176.117 -0.278 0.000 1.085 27 I CA 1.432 62.500 61.300 -0.387 0.000 1.347 27 I CB -1.448 36.378 38.000 -0.290 0.000 1.044 27 I HN 0.234 nan 8.210 nan 0.000 0.408 28 N N 1.067 119.652 118.700 -0.192 0.000 2.223 28 N HA -0.151 4.589 4.740 -0.000 0.000 0.185 28 N C 1.668 177.085 175.510 -0.155 0.000 1.016 28 N CA 0.899 53.867 53.050 -0.137 0.000 0.863 28 N CB -0.206 38.230 38.487 -0.087 0.000 0.983 28 N HN 0.329 nan 8.380 nan 0.000 0.429 29 K N 1.066 121.341 120.400 -0.208 0.000 2.155 29 K HA 0.099 4.419 4.320 -0.000 0.000 0.203 29 K C 2.021 178.476 176.600 -0.242 0.000 1.052 29 K CA 0.336 56.502 56.287 -0.201 0.000 0.948 29 K CB -0.184 32.197 32.500 -0.200 0.000 0.728 29 K HN 0.307 nan 8.250 nan 0.000 0.448 30 I N 0.618 120.979 120.570 -0.348 0.000 2.617 30 I HA -0.073 4.097 4.170 -0.000 0.000 0.256 30 I C 1.460 177.479 176.117 -0.162 0.000 1.167 30 I CA -0.047 61.082 61.300 -0.285 0.000 1.469 30 I CB -0.078 37.714 38.000 -0.346 0.000 1.098 30 I HN 0.137 nan 8.210 nan 0.000 0.436 31 M N 1.997 121.509 119.600 -0.146 0.000 2.249 31 M HA 0.100 4.580 4.480 -0.000 0.000 0.340 31 M C -0.262 175.997 176.300 -0.068 0.000 1.166 31 M CA 0.983 56.228 55.300 -0.091 0.000 1.115 31 M CB 0.362 32.915 32.600 -0.079 0.000 1.606 31 M HN 0.061 nan 8.290 nan 0.000 0.448 32 R N 2.789 123.261 120.500 -0.047 0.000 2.686 32 R HA 0.263 4.603 4.340 -0.000 0.000 0.283 32 R C -0.766 175.520 176.300 -0.024 0.000 0.978 32 R CA -0.890 55.190 56.100 -0.034 0.000 0.897 32 R CB 1.310 31.593 30.300 -0.029 0.000 1.192 32 R HN 0.839 nan 8.270 nan 0.000 0.457 33 D N 1.152 121.540 120.400 -0.020 0.000 2.792 33 D HA -0.199 4.441 4.640 -0.000 0.000 0.231 33 D C 0.772 177.064 176.300 -0.014 0.000 1.160 33 D CA 1.936 55.928 54.000 -0.014 0.000 0.697 33 D CB -0.926 39.868 40.800 -0.010 0.000 1.070 33 D HN 1.095 nan 8.370 nan 0.000 0.426 34 G N -0.137 108.652 108.800 -0.018 0.000 2.179 34 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.257 34 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.257 34 G C 0.287 175.179 174.900 -0.014 0.000 1.010 34 G CA 0.616 45.706 45.100 -0.016 0.000 0.736 34 G HN 0.476 nan 8.290 nan 0.000 0.513 35 K N 0.088 120.479 120.400 -0.016 0.000 2.222 35 K HA 0.309 4.629 4.320 -0.000 0.000 0.243 35 K C 1.482 178.074 176.600 -0.012 0.000 1.160 35 K CA -0.128 56.153 56.287 -0.010 0.000 1.090 35 K CB 0.663 33.157 32.500 -0.009 0.000 1.694 35 K HN 0.234 nan 8.250 nan 0.000 0.361 36 K N 1.763 122.158 120.400 -0.008 0.000 2.057 36 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 36 K C 1.577 178.184 176.600 0.012 0.000 1.049 36 K CA 1.504 57.787 56.287 -0.007 0.000 0.931 36 K CB -0.000 32.500 32.500 0.000 0.000 0.714 36 K HN 0.395 nan 8.250 nan 0.000 0.440 37 N N 0.240 118.954 118.700 0.023 0.000 2.000 37 N HA -0.206 4.534 4.740 -0.000 0.000 0.198 37 N C 1.770 177.307 175.510 0.044 0.000 1.057 37 N CA 1.830 54.905 53.050 0.042 0.000 0.858 37 N CB -0.278 38.230 38.487 0.034 0.000 1.057 37 N HN 0.186 nan 8.380 nan 0.000 0.423 38 L N 1.605 122.844 121.223 0.026 0.000 2.010 38 L HA -0.223 4.117 4.340 -0.000 0.000 0.219 38 L C 2.337 179.217 176.870 0.015 0.000 1.077 38 L CA 2.392 57.244 54.840 0.021 0.000 0.773 38 L CB -1.454 40.609 42.059 0.007 0.000 0.892 38 L HN 0.289 nan 8.230 nan 0.000 0.436 39 A N -0.168 122.648 122.820 -0.007 0.000 1.842 39 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 39 A C 2.527 180.098 177.584 -0.022 0.000 1.206 39 A CA 3.138 55.153 52.037 -0.037 0.000 0.630 39 A CB -1.639 17.318 19.000 -0.071 0.000 0.839 39 A HN 0.792 nan 8.150 nan 0.000 0.447 40 A N -0.331 122.484 122.820 -0.007 0.000 1.894 40 A HA -0.344 3.976 4.320 -0.000 0.000 0.220 40 A C 2.266 179.901 177.584 0.084 0.000 1.237 40 A CA 2.892 54.940 52.037 0.018 0.000 0.660 40 A CB -0.769 18.319 19.000 0.147 0.000 0.835 40 A HN 0.656 nan 8.150 nan 0.000 0.461 41 R N -0.335 120.256 120.500 0.152 0.000 2.094 41 R HA -0.158 4.182 4.340 -0.000 0.000 0.239 41 R C 2.083 178.454 176.300 0.119 0.000 1.137 41 R CA 2.076 58.285 56.100 0.181 0.000 0.943 41 R CB -0.510 29.857 30.300 0.111 0.000 0.850 41 R HN 0.584 nan 8.270 nan 0.000 0.433 42 I N 0.282 120.889 120.570 0.061 0.000 2.118 42 I HA -0.333 3.837 4.170 -0.000 0.000 0.241 42 I C 2.285 178.433 176.117 0.050 0.000 1.070 42 I CA 1.604 62.930 61.300 0.043 0.000 1.327 42 I CB -0.476 37.537 38.000 0.021 0.000 1.034 42 I HN 0.238 nan 8.210 nan 0.000 0.405 43 F N 1.355 121.214 119.950 -0.152 0.000 2.065 43 F HA -0.308 4.219 4.527 -0.000 0.000 0.298 43 F C 2.421 178.114 175.800 -0.178 0.000 1.112 43 F CA 1.661 59.534 58.000 -0.211 0.000 1.212 43 F CB -0.955 37.792 39.000 -0.422 0.000 0.975 43 F HN 0.017 nan 8.300 nan 0.000 0.476 44 Y N 0.378 120.627 120.300 -0.085 0.000 2.128 44 Y HA -0.271 4.279 4.550 -0.000 0.000 0.284 44 Y C 2.436 178.248 175.900 -0.147 0.000 1.154 44 Y CA 1.081 59.082 58.100 -0.165 0.000 1.149 44 Y CB -0.726 37.747 38.460 0.022 0.000 0.976 44 Y HN 0.030 nan 8.280 nan 0.000 0.505 45 D N -0.132 120.313 120.400 0.075 0.000 2.221 45 D HA -0.166 4.474 4.640 -0.000 0.000 0.204 45 D C 2.025 178.307 176.300 -0.030 0.000 0.982 45 D CA 1.250 55.266 54.000 0.028 0.000 0.857 45 D CB -0.327 40.492 40.800 0.032 0.000 0.934 45 D HN 0.402 nan 8.370 nan 0.000 0.475 46 A N -0.355 122.412 122.820 -0.088 0.000 2.021 46 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 46 A C 2.348 179.837 177.584 -0.158 0.000 1.163 46 A CA 0.459 52.436 52.037 -0.101 0.000 0.676 46 A CB -0.542 18.418 19.000 -0.067 0.000 0.818 46 A HN 0.314 nan 8.150 nan 0.000 0.453 47 C N -0.481 118.646 119.300 -0.288 0.000 2.440 47 C HA -0.013 4.447 4.460 -0.000 0.000 0.278 47 C C 2.630 177.574 174.990 -0.076 0.000 1.295 47 C CA 1.251 60.112 59.018 -0.262 0.000 1.738 47 C CB -0.706 26.835 27.740 -0.332 0.000 1.987 47 C HN 0.487 nan 8.230 nan 0.000 0.492 48 K N 1.152 121.531 120.400 -0.035 0.000 2.097 48 K HA 0.061 4.381 4.320 -0.000 0.000 0.205 48 K C 1.525 178.128 176.600 0.005 0.000 1.050 48 K CA 1.147 57.435 56.287 0.002 0.000 0.938 48 K CB -0.516 31.991 32.500 0.011 0.000 0.718 48 K HN 0.495 nan 8.250 nan 0.000 0.442 49 I N 0.697 121.266 120.570 -0.001 0.000 2.614 49 I HA -0.194 3.976 4.170 -0.000 0.000 0.258 49 I C 1.383 177.523 176.117 0.039 0.000 1.189 49 I CA 0.560 61.874 61.300 0.024 0.000 1.462 49 I CB -0.260 37.754 38.000 0.024 0.000 1.092 49 I HN 0.034 nan 8.210 nan 0.000 0.442 50 I N 0.070 120.652 120.570 0.020 0.000 2.286 50 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 50 I C 2.541 178.674 176.117 0.027 0.000 1.104 50 I CA 1.264 62.581 61.300 0.028 0.000 1.397 50 I CB -1.365 36.640 38.000 0.008 0.000 1.072 50 I HN 0.318 nan 8.210 nan 0.000 0.417 51 Q N 1.096 120.910 119.800 0.023 0.000 1.941 51 Q HA -0.220 4.120 4.340 -0.000 0.000 0.201 51 Q C 2.038 178.052 176.000 0.023 0.000 0.982 51 Q CA 1.453 57.271 55.803 0.026 0.000 0.839 51 Q CB -0.470 28.284 28.738 0.026 0.000 0.904 51 Q HN 0.541 nan 8.270 nan 0.000 0.427 52 E N 0.420 120.633 120.200 0.022 0.000 2.492 52 E HA -0.184 4.166 4.350 -0.000 0.000 0.204 52 E C 1.189 177.803 176.600 0.025 0.000 1.073 52 E CA 0.814 57.227 56.400 0.021 0.000 0.887 52 E CB 0.162 29.875 29.700 0.021 0.000 0.813 52 E HN 0.052 nan 8.360 nan 0.000 0.562 53 K N -0.773 119.643 120.400 0.028 0.000 2.517 53 K HA 0.114 4.434 4.320 -0.000 0.000 0.210 53 K C -0.953 175.659 176.600 0.019 0.000 1.166 53 K CA 0.138 56.440 56.287 0.026 0.000 1.030 53 K CB 1.251 33.775 32.500 0.041 0.000 0.974 53 K HN -0.126 nan 8.250 nan 0.000 0.585 54 T N -0.861 113.706 114.554 0.021 0.000 3.109 54 T HA 0.191 4.541 4.350 -0.000 0.000 0.311 54 T C 0.501 175.213 174.700 0.020 0.000 1.011 54 T CA -0.544 61.566 62.100 0.018 0.000 1.026 54 T CB 1.673 70.554 68.868 0.021 0.000 1.047 54 T HN 0.133 nan 8.240 nan 0.000 0.448 55 G N 1.944 110.754 108.800 0.016 0.000 2.501 55 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.220 55 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.220 55 G C 0.511 175.425 174.900 0.022 0.000 1.114 55 G CA 0.706 45.817 45.100 0.017 0.000 0.757 55 G HN 0.660 nan 8.290 nan 0.000 0.559 56 Q N 0.390 120.205 119.800 0.025 0.000 2.417 56 Q HA 0.285 4.625 4.340 -0.000 0.000 0.241 56 Q C -0.328 175.697 176.000 0.042 0.000 1.008 56 Q CA -0.196 55.625 55.803 0.031 0.000 0.901 56 Q CB 0.868 29.623 28.738 0.029 0.000 1.259 56 Q HN 0.443 nan 8.270 nan 0.000 0.489 57 E N 2.528 122.761 120.200 0.054 0.000 2.373 57 E HA -0.024 4.326 4.350 -0.000 0.000 0.267 57 E C -1.581 175.067 176.600 0.080 0.000 1.032 57 E CA -1.453 54.995 56.400 0.079 0.000 0.889 57 E CB 0.444 30.203 29.700 0.099 0.000 0.984 57 E HN 0.429 nan 8.360 nan 0.000 0.425 58 P HA -0.199 nan 4.420 nan 0.000 0.215 58 P C 1.510 178.839 177.300 0.047 0.000 1.157 58 P CA 0.907 64.028 63.100 0.036 0.000 0.863 58 P CB 0.169 31.865 31.700 -0.008 0.000 0.787 59 L N 0.326 121.586 121.223 0.061 0.000 2.043 59 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 59 L C 2.458 179.416 176.870 0.146 0.000 1.075 59 L CA 2.033 56.919 54.840 0.076 0.000 0.752 59 L CB -1.294 40.853 42.059 0.146 0.000 0.891 59 L HN -0.176 nan 8.230 nan 0.000 0.432 60 K N -1.203 119.264 120.400 0.111 0.000 2.002 60 K HA -0.126 4.194 4.320 -0.000 0.000 0.209 60 K C 1.933 178.571 176.600 0.064 0.000 1.048 60 K CA 1.733 58.067 56.287 0.078 0.000 0.930 60 K CB -0.395 32.142 32.500 0.061 0.000 0.714 60 K HN 0.270 nan 8.250 nan 0.000 0.438 61 V N 1.325 121.281 119.914 0.069 0.000 2.392 61 V HA -0.257 3.863 4.120 -0.000 0.000 0.249 61 V C 1.986 178.122 176.094 0.070 0.000 1.059 61 V CA 1.680 64.013 62.300 0.055 0.000 1.051 61 V CB -0.557 31.298 31.823 0.054 0.000 0.658 61 V HN 0.237 nan 8.190 nan 0.000 0.455 62 F N 1.433 121.346 119.950 -0.063 0.000 2.031 62 F HA -0.150 4.377 4.527 -0.000 0.000 0.295 62 F C 2.404 178.139 175.800 -0.108 0.000 1.133 62 F CA 1.891 59.828 58.000 -0.105 0.000 1.188 62 F CB -0.506 38.442 39.000 -0.086 0.000 0.974 62 F HN -0.024 nan 8.300 nan 0.000 0.473 63 K N -0.412 119.907 120.400 -0.135 0.000 2.160 63 K HA -0.270 4.050 4.320 -0.000 0.000 0.206 63 K C 2.088 178.568 176.600 -0.201 0.000 1.047 63 K CA 1.625 57.770 56.287 -0.235 0.000 0.930 63 K CB -0.292 32.181 32.500 -0.045 0.000 0.720 63 K HN 0.302 nan 8.250 nan 0.000 0.450 64 Q N 0.815 120.543 119.800 -0.121 0.000 2.020 64 Q HA -0.031 4.309 4.340 -0.000 0.000 0.198 64 Q C 1.939 177.870 176.000 -0.114 0.000 0.974 64 Q CA 1.858 57.608 55.803 -0.088 0.000 0.829 64 Q CB -0.384 28.330 28.738 -0.041 0.000 0.894 64 Q HN 0.253 nan 8.270 nan 0.000 0.433 65 A N -0.215 122.526 122.820 -0.132 0.000 1.892 65 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 65 A C 2.327 179.809 177.584 -0.169 0.000 1.188 65 A CA 1.985 53.949 52.037 -0.123 0.000 0.631 65 A CB -1.162 17.769 19.000 -0.115 0.000 0.822 65 A HN 0.276 nan 8.150 nan 0.000 0.447 66 V N -0.023 119.697 119.914 -0.324 0.000 2.255 66 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 66 V C 2.625 178.617 176.094 -0.170 0.000 1.051 66 V CA 2.597 64.704 62.300 -0.320 0.000 1.018 66 V CB -0.785 30.721 31.823 -0.528 0.000 0.641 66 V HN 0.756 nan 8.190 nan 0.000 0.445 67 E N 0.618 120.725 120.200 -0.154 0.000 2.171 67 E HA -0.219 4.131 4.350 -0.000 0.000 0.197 67 E C 1.920 178.491 176.600 -0.048 0.000 0.997 67 E CA 1.572 57.920 56.400 -0.088 0.000 0.810 67 E CB -0.306 29.349 29.700 -0.075 0.000 0.738 67 E HN 0.594 nan 8.360 nan 0.000 0.467 68 N N -0.722 117.951 118.700 -0.045 0.000 2.354 68 N HA -0.062 4.678 4.740 -0.000 0.000 0.179 68 N C 1.299 176.823 175.510 0.023 0.000 1.021 68 N CA 0.889 53.932 53.050 -0.013 0.000 0.887 68 N CB 0.294 38.771 38.487 -0.017 0.000 0.974 68 N HN 0.109 nan 8.380 nan 0.000 0.437 69 V N 1.154 121.092 119.914 0.039 0.000 3.406 69 V HA 0.018 4.138 4.120 -0.000 0.000 0.263 69 V C 0.662 176.873 176.094 0.196 0.000 1.172 69 V CA 0.356 62.740 62.300 0.141 0.000 1.140 69 V CB -0.139 31.793 31.823 0.181 0.000 0.784 69 V HN 0.133 nan 8.190 nan 0.000 0.467 70 K N 3.090 123.538 120.400 0.079 0.000 2.453 70 K HA 0.091 4.411 4.320 -0.000 0.000 0.280 70 K C -2.334 174.331 176.600 0.109 0.000 1.045 70 K CA -0.938 55.380 56.287 0.053 0.000 1.059 70 K CB 0.324 32.819 32.500 -0.008 0.000 0.901 70 K HN 0.232 nan 8.250 nan 0.000 0.475 71 P HA 0.119 nan 4.420 nan 0.000 0.282 71 P C -0.603 176.745 177.300 0.080 0.000 1.262 71 P CA -0.255 62.957 63.100 0.186 0.000 0.773 71 P CB 1.001 32.897 31.700 0.326 0.000 0.879 72 R N 2.152 122.686 120.500 0.056 0.000 2.276 72 R HA 0.297 4.637 4.340 -0.000 0.000 0.196 72 R C 0.645 176.956 176.300 0.018 0.000 0.961 72 R CA 0.451 56.566 56.100 0.024 0.000 1.024 72 R CB -0.006 30.302 30.300 0.014 0.000 0.940 72 R HN 0.434 nan 8.270 nan 0.000 0.480 73 M N 1.138 120.758 119.600 0.032 0.000 2.296 73 M HA 0.108 4.588 4.480 -0.000 0.000 0.268 73 M C -1.799 174.524 176.300 0.038 0.000 1.048 73 M CA -0.343 54.968 55.300 0.017 0.000 0.966 73 M CB 1.996 34.596 32.600 0.001 0.000 1.912 73 M HN 0.066 nan 8.290 nan 0.000 0.484 74 E N 2.661 122.880 120.200 0.032 0.000 2.359 74 E HA 0.687 5.037 4.350 -0.000 0.000 0.266 74 E C -1.605 175.010 176.600 0.026 0.000 0.920 74 E CA -1.169 55.265 56.400 0.055 0.000 0.788 74 E CB 2.482 32.238 29.700 0.093 0.000 1.279 74 E HN 0.447 nan 8.360 nan 0.000 0.438 75 V N 1.974 121.916 119.914 0.046 0.000 2.304 75 V HA 0.350 4.470 4.120 -0.000 0.000 0.269 75 V C -0.535 175.601 176.094 0.070 0.000 1.036 75 V CA -0.525 61.801 62.300 0.043 0.000 0.840 75 V CB 0.419 32.277 31.823 0.057 0.000 1.036 75 V HN 0.691 nan 8.190 nan 0.000 0.466 76 R N 4.970 125.502 120.500 0.052 0.000 2.308 76 R HA 0.329 4.669 4.340 -0.000 0.000 0.325 76 R C 0.498 176.924 176.300 0.210 0.000 1.161 76 R CA 0.074 56.250 56.100 0.127 0.000 1.022 76 R CB 0.445 30.829 30.300 0.141 0.000 1.091 76 R HN 0.840 nan 8.270 nan 0.000 0.497 77 S N 2.529 118.345 115.700 0.194 0.000 2.558 77 S HA 0.045 4.515 4.470 -0.000 0.000 0.287 77 S C -0.319 174.435 174.600 0.256 0.000 1.321 77 S CA 0.195 58.522 58.200 0.212 0.000 1.048 77 S CB 0.402 63.697 63.200 0.158 0.000 0.844 77 S HN 0.556 nan 8.310 nan 0.000 0.512 78 R N 2.690 123.337 120.500 0.245 0.000 2.572 78 R HA 0.169 4.509 4.340 -0.000 0.000 0.273 78 R C -1.055 175.293 176.300 0.081 0.000 1.168 78 R CA -0.648 55.557 56.100 0.174 0.000 1.021 78 R CB 1.102 31.582 30.300 0.300 0.000 1.249 78 R HN 0.990 nan 8.270 nan 0.000 0.423 79 R N 1.477 121.963 120.500 -0.024 0.000 2.500 79 R HA 0.492 4.832 4.340 -0.000 0.000 0.275 79 R C 0.392 176.597 176.300 -0.158 0.000 1.051 79 R CA -0.348 55.680 56.100 -0.121 0.000 1.088 79 R CB 0.935 31.164 30.300 -0.119 0.000 1.063 79 R HN 0.309 nan 8.270 nan 0.000 0.511 80 V N -2.412 117.369 119.914 -0.222 0.000 3.398 80 V HA 0.475 4.595 4.120 -0.000 0.000 0.298 80 V C 0.445 176.435 176.094 -0.173 0.000 1.496 80 V CA 0.068 62.242 62.300 -0.209 0.000 1.044 80 V CB 0.046 31.714 31.823 -0.259 0.000 0.880 80 V HN 1.195 nan 8.190 nan 0.000 0.443 81 G N -0.660 108.036 108.800 -0.174 0.000 3.199 81 G HA2 0.481 4.441 3.960 -0.000 0.000 0.680 81 G HA3 0.481 4.441 3.960 -0.000 0.000 0.680 81 G C 0.619 175.437 174.900 -0.137 0.000 1.197 81 G CA 0.013 45.035 45.100 -0.130 0.000 1.143 81 G HN 1.873 nan 8.290 nan 0.000 0.492 82 G N -0.433 108.290 108.800 -0.128 0.000 2.238 82 G HA2 0.500 4.460 3.960 -0.000 0.000 0.217 82 G HA3 0.500 4.460 3.960 -0.000 0.000 0.217 82 G C 0.707 175.516 174.900 -0.152 0.000 0.996 82 G CA 1.250 46.285 45.100 -0.109 0.000 0.632 82 G HN 2.997 nan 8.290 nan 0.000 0.503 83 A N -0.637 122.019 122.820 -0.272 0.000 2.586 83 A HA 0.583 4.903 4.320 -0.000 0.000 0.296 83 A C -1.336 175.948 177.584 -0.501 0.000 1.040 83 A CA -0.305 51.515 52.037 -0.362 0.000 0.701 83 A CB 0.333 19.059 19.000 -0.456 0.000 1.277 83 A HN 0.602 nan 8.150 nan 0.000 0.413 84 N N 1.452 119.996 118.700 -0.261 0.000 2.426 84 N HA 0.434 5.174 4.740 -0.000 0.000 0.275 84 N C -1.407 174.141 175.510 0.062 0.000 1.019 84 N CA 0.288 53.264 53.050 -0.123 0.000 0.941 84 N CB 0.805 39.290 38.487 -0.004 0.000 1.123 84 N HN 0.618 nan 8.380 nan 0.000 0.486 85 Y N 0.517 120.823 120.300 0.010 0.000 2.335 85 Y HA 0.153 4.703 4.550 -0.000 0.000 0.338 85 Y C 0.563 176.512 175.900 0.081 0.000 0.977 85 Y CA -1.211 56.874 58.100 -0.025 0.000 1.114 85 Y CB 1.750 40.069 38.460 -0.235 0.000 1.182 85 Y HN 0.157 nan 8.280 nan 0.000 0.463 86 Q N 3.634 123.615 119.800 0.301 0.000 2.465 86 Q HA 0.066 4.406 4.340 -0.000 0.000 0.237 86 Q C -0.501 175.639 176.000 0.234 0.000 1.288 86 Q CA 0.005 55.949 55.803 0.235 0.000 0.888 86 Q CB 0.123 28.978 28.738 0.195 0.000 1.570 86 Q HN 0.369 nan 8.270 nan 0.000 0.532 87 V N 6.409 126.441 119.914 0.197 0.000 2.408 87 V HA 0.163 4.283 4.120 -0.000 0.000 0.267 87 V C -1.728 174.361 176.094 -0.009 0.000 1.047 87 V CA -1.522 60.848 62.300 0.116 0.000 0.937 87 V CB 0.971 32.869 31.823 0.126 0.000 0.999 87 V HN 0.510 nan 8.190 nan 0.000 0.472 88 P HA 0.250 nan 4.420 nan 0.000 0.271 88 P C -0.743 176.484 177.300 -0.121 0.000 1.220 88 P CA 0.083 63.153 63.100 -0.051 0.000 0.768 88 P CB 0.892 32.570 31.700 -0.037 0.000 0.848 89 M N 0.938 120.464 119.600 -0.122 0.000 2.622 89 M HA 0.293 4.773 4.480 -0.000 0.000 0.276 89 M C 0.184 176.428 176.300 -0.092 0.000 1.265 89 M CA -0.876 54.325 55.300 -0.164 0.000 0.850 89 M CB 2.769 35.202 32.600 -0.279 0.000 1.720 89 M HN 0.259 nan 8.290 nan 0.000 0.465 90 E N 0.595 120.744 120.200 -0.085 0.000 2.391 90 E HA 0.348 4.698 4.350 -0.000 0.000 0.255 90 E C -1.110 175.470 176.600 -0.034 0.000 1.187 90 E CA -0.394 55.978 56.400 -0.047 0.000 0.941 90 E CB 1.050 30.726 29.700 -0.040 0.000 1.010 90 E HN 0.267 nan 8.360 nan 0.000 0.458 91 V N 1.850 121.754 119.914 -0.017 0.000 2.357 91 V HA 0.088 4.208 4.120 -0.000 0.000 0.284 91 V C 0.169 176.253 176.094 -0.016 0.000 1.018 91 V CA -0.655 61.638 62.300 -0.012 0.000 0.841 91 V CB 1.382 33.204 31.823 -0.002 0.000 0.991 91 V HN 0.657 nan 8.190 nan 0.000 0.437 92 S N 7.926 123.618 115.700 -0.014 0.000 2.558 92 S HA 0.095 4.565 4.470 -0.000 0.000 0.293 92 S C -0.500 174.086 174.600 -0.023 0.000 1.292 92 S CA -0.472 57.721 58.200 -0.013 0.000 1.063 92 S CB 0.836 64.033 63.200 -0.005 0.000 0.831 92 S HN 0.688 nan 8.310 nan 0.000 0.499 93 P HA -0.219 nan 4.420 nan 0.000 0.215 93 P C 1.474 178.752 177.300 -0.035 0.000 1.157 93 P CA 1.309 64.393 63.100 -0.026 0.000 0.874 93 P CB 0.001 31.690 31.700 -0.018 0.000 0.790 94 R N 0.834 121.316 120.500 -0.029 0.000 2.080 94 R HA -0.126 4.214 4.340 -0.000 0.000 0.236 94 R C 2.639 178.907 176.300 -0.054 0.000 1.137 94 R CA 1.962 58.041 56.100 -0.034 0.000 0.943 94 R CB -1.418 28.869 30.300 -0.023 0.000 0.846 94 R HN -0.029 nan 8.270 nan 0.000 0.431 95 R N 0.084 120.551 120.500 -0.053 0.000 2.091 95 R HA -0.168 4.172 4.340 -0.000 0.000 0.238 95 R C 2.338 178.562 176.300 -0.126 0.000 1.136 95 R CA 2.022 58.074 56.100 -0.080 0.000 0.959 95 R CB -0.237 30.029 30.300 -0.056 0.000 0.856 95 R HN 0.482 nan 8.270 nan 0.000 0.437 96 Q N 0.249 119.989 119.800 -0.101 0.000 1.998 96 Q HA -0.334 4.006 4.340 -0.000 0.000 0.209 96 Q C 2.222 178.129 176.000 -0.155 0.000 1.002 96 Q CA 2.463 58.195 55.803 -0.118 0.000 0.858 96 Q CB -0.228 28.470 28.738 -0.067 0.000 0.932 96 Q HN 0.478 nan 8.270 nan 0.000 0.416 97 Q N 0.043 119.776 119.800 -0.113 0.000 2.029 97 Q HA -0.236 4.104 4.340 -0.000 0.000 0.209 97 Q C 2.154 178.070 176.000 -0.140 0.000 0.999 97 Q CA 2.233 57.970 55.803 -0.109 0.000 0.857 97 Q CB -0.108 28.587 28.738 -0.072 0.000 0.926 97 Q HN 0.244 nan 8.270 nan 0.000 0.415 98 S N 0.782 116.396 115.700 -0.143 0.000 2.369 98 S HA -0.226 4.244 4.470 -0.000 0.000 0.225 98 S C 1.913 176.336 174.600 -0.294 0.000 1.043 98 S CA 1.741 59.842 58.200 -0.165 0.000 1.074 98 S CB -0.582 62.531 63.200 -0.144 0.000 0.962 98 S HN 0.400 nan 8.310 nan 0.000 0.433 99 L N 1.033 121.978 121.223 -0.464 0.000 2.081 99 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 99 L C 2.697 178.986 176.870 -0.968 0.000 1.080 99 L CA 1.163 55.406 54.840 -0.994 0.000 0.754 99 L CB -0.823 40.484 42.059 -1.253 0.000 0.893 99 L HN 0.347 nan 8.230 nan 0.000 0.433 100 A N 0.595 123.149 122.820 -0.443 0.000 1.824 100 A HA -0.181 4.139 4.320 -0.000 0.000 0.215 100 A C 2.208 179.782 177.584 -0.016 0.000 1.209 100 A CA 1.557 53.516 52.037 -0.131 0.000 0.614 100 A CB -0.961 17.979 19.000 -0.100 0.000 0.852 100 A HN 0.309 nan 8.150 nan 0.000 0.447 101 L N -0.971 120.251 121.223 -0.000 0.000 2.051 101 L HA -0.279 4.061 4.340 -0.000 0.000 0.214 101 L C 2.866 179.822 176.870 0.144 0.000 1.076 101 L CA 2.132 57.084 54.840 0.187 0.000 0.758 101 L CB -0.619 41.557 42.059 0.196 0.000 0.890 101 L HN 0.507 nan 8.230 nan 0.000 0.433 102 R N -0.442 120.045 120.500 -0.021 0.000 2.080 102 R HA -0.210 4.130 4.340 -0.000 0.000 0.236 102 R C 2.314 178.705 176.300 0.151 0.000 1.137 102 R CA 2.009 58.102 56.100 -0.012 0.000 0.943 102 R CB -0.279 29.940 30.300 -0.135 0.000 0.846 102 R HN 0.304 nan 8.270 nan 0.000 0.431 103 W N 1.114 122.449 121.300 0.058 0.000 2.335 103 W HA -0.180 4.480 4.660 -0.000 0.000 0.311 103 W C 2.112 178.680 176.519 0.082 0.000 1.213 103 W CA 0.766 58.143 57.345 0.054 0.000 1.274 103 W CB -1.179 28.302 29.460 0.036 0.000 1.148 103 W HN 0.183 nan 8.180 nan 0.000 0.498 104 L N -0.295 121.140 121.223 0.354 0.000 1.963 104 L HA -0.315 4.025 4.340 -0.000 0.000 0.220 104 L C 2.346 179.395 176.870 0.299 0.000 1.076 104 L CA 1.821 56.850 54.840 0.316 0.000 0.772 104 L CB -1.666 40.624 42.059 0.385 0.000 0.892 104 L HN -0.213 nan 8.230 nan 0.000 0.435 105 V N -0.598 119.486 119.914 0.282 0.000 2.324 105 V HA -0.339 3.781 4.120 -0.000 0.000 0.250 105 V C 2.490 178.648 176.094 0.108 0.000 1.060 105 V CA 1.926 64.303 62.300 0.128 0.000 1.042 105 V CB -0.708 31.092 31.823 -0.039 0.000 0.650 105 V HN 0.509 nan 8.190 nan 0.000 0.450 106 Q N -0.260 119.620 119.800 0.134 0.000 2.050 106 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 106 Q C 2.492 178.552 176.000 0.100 0.000 0.980 106 Q CA 1.748 57.619 55.803 0.114 0.000 0.840 106 Q CB -0.448 28.384 28.738 0.156 0.000 0.898 106 Q HN 0.675 nan 8.270 nan 0.000 0.424 107 A N 1.404 124.297 122.820 0.123 0.000 1.883 107 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 107 A C 2.347 179.985 177.584 0.089 0.000 1.186 107 A CA 1.806 53.897 52.037 0.089 0.000 0.624 107 A CB -1.036 18.023 19.000 0.099 0.000 0.822 107 A HN 0.416 nan 8.150 nan 0.000 0.444 108 A N 0.469 123.360 122.820 0.118 0.000 1.859 108 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 108 A C 1.771 179.399 177.584 0.073 0.000 1.198 108 A CA 1.846 53.950 52.037 0.111 0.000 0.629 108 A CB -0.824 18.264 19.000 0.147 0.000 0.830 108 A HN 0.586 nan 8.150 nan 0.000 0.446 109 N N -0.205 118.531 118.700 0.060 0.000 2.609 109 N HA -0.067 4.673 4.740 -0.000 0.000 0.190 109 N C 1.216 176.747 175.510 0.035 0.000 1.157 109 N CA 0.525 53.598 53.050 0.038 0.000 0.918 109 N CB 0.003 38.506 38.487 0.027 0.000 0.978 109 N HN 0.541 nan 8.380 nan 0.000 0.448 110 Q N 0.156 119.981 119.800 0.041 0.000 2.396 110 Q HA 0.135 4.475 4.340 -0.000 0.000 0.209 110 Q C 0.460 176.480 176.000 0.033 0.000 0.906 110 Q CA 0.073 55.896 55.803 0.033 0.000 0.927 110 Q CB 0.614 29.370 28.738 0.031 0.000 1.069 110 Q HN 0.352 nan 8.270 nan 0.000 0.523 111 R N 1.383 121.908 120.500 0.042 0.000 2.827 111 R HA 0.000 4.340 4.340 -0.000 0.000 0.269 111 R C -1.207 175.115 176.300 0.038 0.000 1.048 111 R CA -0.790 55.339 56.100 0.047 0.000 1.173 111 R CB 0.028 30.368 30.300 0.066 0.000 1.070 111 R HN 0.014 nan 8.270 nan 0.000 0.498 112 P HA -0.094 nan 4.420 nan 0.000 0.219 112 P C -0.559 176.759 177.300 0.031 0.000 1.154 112 P CA 0.872 63.993 63.100 0.034 0.000 0.826 112 P CB 0.059 31.781 31.700 0.037 0.000 0.795 113 E N 1.988 122.211 120.200 0.038 0.000 2.529 113 E HA -0.097 4.253 4.350 -0.000 0.000 0.259 113 E C 0.857 177.456 176.600 -0.001 0.000 0.966 113 E CA 0.139 56.548 56.400 0.016 0.000 0.937 113 E CB 0.356 30.049 29.700 -0.011 0.000 0.923 113 E HN 0.325 nan 8.360 nan 0.000 0.468 114 R N 2.560 123.059 120.500 -0.002 0.000 2.316 114 R HA 0.033 4.373 4.340 -0.000 0.000 0.202 114 R C 0.339 176.632 176.300 -0.012 0.000 1.029 114 R CA 0.436 56.534 56.100 -0.003 0.000 1.018 114 R CB -0.236 30.065 30.300 0.001 0.000 0.888 114 R HN 0.316 nan 8.270 nan 0.000 0.471 115 R N 0.645 121.129 120.500 -0.027 0.000 2.310 115 R HA 0.371 4.711 4.340 -0.000 0.000 0.324 115 R C 0.788 177.066 176.300 -0.037 0.000 0.955 115 R CA 0.046 56.129 56.100 -0.029 0.000 0.830 115 R CB 1.629 31.909 30.300 -0.033 0.000 1.154 115 R HN 0.023 nan 8.270 nan 0.000 0.458 116 A N 3.316 126.124 122.820 -0.019 0.000 1.894 116 A HA -0.351 3.969 4.320 -0.000 0.000 0.220 116 A C 2.139 179.716 177.584 -0.012 0.000 1.237 116 A CA 2.584 54.615 52.037 -0.010 0.000 0.660 116 A CB -0.874 18.124 19.000 -0.004 0.000 0.835 116 A HN 0.841 nan 8.150 nan 0.000 0.461 117 A N -1.247 121.563 122.820 -0.016 0.000 1.986 117 A HA -0.002 4.318 4.320 -0.000 0.000 0.220 117 A C 2.236 179.779 177.584 -0.067 0.000 1.171 117 A CA 2.031 54.056 52.037 -0.020 0.000 0.640 117 A CB -0.888 18.101 19.000 -0.018 0.000 0.811 117 A HN 0.537 nan 8.150 nan 0.000 0.451 118 V N -0.184 119.653 119.914 -0.128 0.000 2.323 118 V HA -0.244 3.876 4.120 -0.000 0.000 0.244 118 V C 2.594 178.481 176.094 -0.346 0.000 1.041 118 V CA 2.085 64.195 62.300 -0.317 0.000 1.025 118 V CB -0.823 30.806 31.823 -0.324 0.000 0.656 118 V HN 0.538 nan 8.190 nan 0.000 0.451 119 R N -0.328 120.083 120.500 -0.148 0.000 2.082 119 R HA -0.176 4.164 4.340 -0.000 0.000 0.234 119 R C 2.216 178.550 176.300 0.056 0.000 1.136 119 R CA 1.806 57.888 56.100 -0.030 0.000 0.935 119 R CB -0.660 29.647 30.300 0.011 0.000 0.842 119 R HN 0.329 nan 8.270 nan 0.000 0.430 120 I N 1.033 121.654 120.570 0.084 0.000 2.208 120 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 120 I C 2.503 178.729 176.117 0.181 0.000 1.097 120 I CA 1.538 62.958 61.300 0.200 0.000 1.363 120 I CB -0.760 37.395 38.000 0.260 0.000 1.051 120 I HN 0.202 nan 8.210 nan 0.000 0.413 121 A N -0.525 122.348 122.820 0.088 0.000 1.845 121 A HA -0.257 4.063 4.320 -0.000 0.000 0.215 121 A C 2.291 179.996 177.584 0.202 0.000 1.195 121 A CA 1.968 54.063 52.037 0.097 0.000 0.616 121 A CB -1.251 17.771 19.000 0.036 0.000 0.832 121 A HN 0.569 nan 8.150 nan 0.000 0.443 122 H N -1.708 117.395 119.070 0.055 0.000 2.353 122 H HA -0.129 4.427 4.556 -0.000 0.000 0.300 122 H C 2.279 177.640 175.328 0.055 0.000 1.090 122 H CA 1.231 57.307 56.048 0.046 0.000 1.327 122 H CB 0.148 29.934 29.762 0.039 0.000 1.383 122 H HN 0.570 nan 8.280 nan 0.000 0.508 123 E N 1.360 121.682 120.200 0.204 0.000 2.051 123 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 123 E C 2.223 178.897 176.600 0.123 0.000 0.991 123 E CA 0.745 57.235 56.400 0.150 0.000 0.799 123 E CB -0.283 29.515 29.700 0.164 0.000 0.748 123 E HN 0.383 nan 8.360 nan 0.000 0.449 124 L N -0.345 120.961 121.223 0.138 0.000 2.079 124 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 124 L C 2.589 179.499 176.870 0.066 0.000 1.081 124 L CA 1.355 56.252 54.840 0.096 0.000 0.752 124 L CB -0.408 41.729 42.059 0.130 0.000 0.896 124 L HN 0.300 nan 8.230 nan 0.000 0.433 125 M N -0.700 118.948 119.600 0.080 0.000 2.077 125 M HA -0.198 4.282 4.480 -0.000 0.000 0.261 125 M C 1.839 178.154 176.300 0.025 0.000 1.070 125 M CA 1.670 56.999 55.300 0.047 0.000 1.125 125 M CB -0.575 32.053 32.600 0.046 0.000 1.339 125 M HN 0.101 nan 8.290 nan 0.000 0.409 126 D N 0.834 121.252 120.400 0.029 0.000 2.149 126 D HA -0.125 4.515 4.640 -0.000 0.000 0.198 126 D C 1.973 178.281 176.300 0.014 0.000 0.990 126 D CA 1.680 55.688 54.000 0.014 0.000 0.839 126 D CB -0.257 40.556 40.800 0.022 0.000 0.948 126 D HN 0.353 nan 8.370 nan 0.000 0.460 127 A N 0.901 123.735 122.820 0.023 0.000 1.865 127 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 127 A C 2.321 179.901 177.584 -0.005 0.000 1.191 127 A CA 2.542 54.586 52.037 0.012 0.000 0.623 127 A CB -1.027 17.981 19.000 0.014 0.000 0.826 127 A HN 0.245 nan 8.150 nan 0.000 0.444 128 A N -0.632 122.183 122.820 -0.009 0.000 1.972 128 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 128 A C 2.002 179.580 177.584 -0.010 0.000 1.169 128 A CA 1.825 53.852 52.037 -0.017 0.000 0.635 128 A CB -0.528 18.466 19.000 -0.011 0.000 0.810 128 A HN 0.710 nan 8.150 nan 0.000 0.446 129 E N -1.340 118.857 120.200 -0.005 0.000 2.268 129 E HA 0.088 4.438 4.350 -0.000 0.000 0.195 129 E C 1.231 177.826 176.600 -0.008 0.000 0.995 129 E CA 0.849 57.245 56.400 -0.007 0.000 0.836 129 E CB -0.188 29.508 29.700 -0.008 0.000 0.763 129 E HN 0.718 nan 8.360 nan 0.000 0.491 130 G N 0.935 109.731 108.800 -0.007 0.000 2.184 130 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.206 130 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.206 130 G C 0.126 175.021 174.900 -0.008 0.000 0.995 130 G CA 0.328 45.423 45.100 -0.008 0.000 0.651 130 G HN 0.442 nan 8.290 nan 0.000 0.511 131 K N -0.406 119.990 120.400 -0.006 0.000 2.312 131 K HA 0.869 5.189 4.320 -0.000 0.000 0.236 131 K C 0.493 177.093 176.600 0.000 0.000 1.079 131 K CA -0.617 55.666 56.287 -0.007 0.000 0.900 131 K CB 1.910 34.405 32.500 -0.009 0.000 1.297 131 K HN 1.745 nan 8.250 nan 0.000 0.498 132 G N -1.457 107.343 108.800 -0.000 0.000 2.617 132 G HA2 0.032 3.992 3.960 -0.000 0.000 0.686 132 G HA3 0.032 3.992 3.960 -0.000 0.000 0.686 132 G C 0.492 175.391 174.900 -0.000 0.000 1.214 132 G CA -0.429 44.678 45.100 0.011 0.000 0.796 132 G HN 0.851 nan 8.290 nan 0.000 0.654 133 G N 0.167 108.970 108.800 0.005 0.000 2.450 133 G HA2 0.218 4.178 3.960 -0.000 0.000 0.220 133 G HA3 0.218 4.178 3.960 -0.000 0.000 0.220 133 G C 2.052 176.929 174.900 -0.039 0.000 1.130 133 G CA 2.785 47.874 45.100 -0.018 0.000 0.760 133 G HN 2.005 nan 8.290 nan 0.000 0.557 134 A N 0.206 123.032 122.820 0.011 0.000 1.855 134 A HA 0.083 4.403 4.320 -0.000 0.000 0.215 134 A C 2.557 180.132 177.584 -0.015 0.000 1.191 134 A CA 1.734 53.792 52.037 0.035 0.000 0.613 134 A CB -0.724 18.358 19.000 0.137 0.000 0.829 134 A HN 0.258 nan 8.150 nan 0.000 0.442 135 V N 0.559 120.475 119.914 0.004 0.000 2.594 135 V HA -0.274 3.846 4.120 -0.000 0.000 0.253 135 V C 2.492 178.547 176.094 -0.066 0.000 1.069 135 V CA 2.366 64.660 62.300 -0.010 0.000 1.082 135 V CB -0.742 31.080 31.823 -0.002 0.000 0.680 135 V HN 0.727 nan 8.190 nan 0.000 0.469 136 K N 0.611 120.958 120.400 -0.088 0.000 1.985 136 K HA -0.223 4.097 4.320 -0.000 0.000 0.210 136 K C 2.226 178.709 176.600 -0.195 0.000 1.047 136 K CA 1.713 57.932 56.287 -0.113 0.000 0.932 136 K CB -0.193 32.248 32.500 -0.098 0.000 0.716 136 K HN 0.384 nan 8.250 nan 0.000 0.439 137 K N 0.958 121.169 120.400 -0.315 0.000 2.044 137 K HA -0.216 4.104 4.320 -0.000 0.000 0.210 137 K C 2.257 178.504 176.600 -0.589 0.000 1.049 137 K CA 1.599 57.555 56.287 -0.552 0.000 0.927 137 K CB -0.246 31.684 32.500 -0.951 0.000 0.713 137 K HN 0.132 nan 8.250 nan 0.000 0.443 138 K N 1.954 122.061 120.400 -0.489 0.000 2.059 138 K HA -0.245 4.075 4.320 -0.000 0.000 0.212 138 K C 1.686 178.230 176.600 -0.093 0.000 1.050 138 K CA 1.918 58.099 56.287 -0.176 0.000 0.927 138 K CB -0.072 32.469 32.500 0.068 0.000 0.714 138 K HN 0.304 nan 8.250 nan 0.000 0.447 139 E N 0.292 120.432 120.200 -0.099 0.000 2.047 139 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 139 E C 1.880 178.433 176.600 -0.078 0.000 0.987 139 E CA 1.475 57.836 56.400 -0.065 0.000 0.799 139 E CB -0.178 29.487 29.700 -0.059 0.000 0.752 139 E HN 0.389 nan 8.360 nan 0.000 0.449 140 D N 0.488 120.816 120.400 -0.120 0.000 2.133 140 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 140 D C 1.979 178.229 176.300 -0.084 0.000 0.997 140 D CA 0.880 54.815 54.000 -0.108 0.000 0.840 140 D CB -0.106 40.608 40.800 -0.143 0.000 0.947 140 D HN -0.026 nan 8.370 nan 0.000 0.452 141 V N 0.525 120.377 119.914 -0.103 0.000 2.307 141 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 141 V C 2.173 178.274 176.094 0.012 0.000 1.045 141 V CA 1.685 63.973 62.300 -0.020 0.000 1.024 141 V CB -0.430 31.427 31.823 0.058 0.000 0.651 141 V HN 0.211 nan 8.190 nan 0.000 0.449 142 E N -0.245 119.959 120.200 0.008 0.000 2.110 142 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 142 E C 2.349 178.942 176.600 -0.011 0.000 0.988 142 E CA 1.151 57.556 56.400 0.008 0.000 0.804 142 E CB -0.174 29.530 29.700 0.008 0.000 0.745 142 E HN 0.476 nan 8.360 nan 0.000 0.458 143 R N 0.941 121.426 120.500 -0.024 0.000 2.127 143 R HA -0.191 4.149 4.340 -0.000 0.000 0.228 143 R C 2.296 178.579 176.300 -0.028 0.000 1.125 143 R CA 1.990 58.072 56.100 -0.031 0.000 0.904 143 R CB -0.291 29.986 30.300 -0.038 0.000 0.831 143 R HN 0.131 nan 8.270 nan 0.000 0.431 144 M N 0.460 120.047 119.600 -0.023 0.000 2.255 144 M HA -0.217 4.263 4.480 -0.000 0.000 0.259 144 M C 2.334 178.626 176.300 -0.013 0.000 1.071 144 M CA 1.658 56.948 55.300 -0.016 0.000 1.074 144 M CB -0.421 32.179 32.600 0.000 0.000 1.384 144 M HN 0.484 nan 8.290 nan 0.000 0.415 145 A N 0.500 123.315 122.820 -0.008 0.000 1.827 145 A HA -0.215 4.105 4.320 -0.000 0.000 0.215 145 A C 1.999 179.564 177.584 -0.031 0.000 1.212 145 A CA 1.887 53.919 52.037 -0.009 0.000 0.624 145 A CB -1.021 17.977 19.000 -0.002 0.000 0.853 145 A HN 0.470 nan 8.150 nan 0.000 0.450 146 E N 0.774 120.953 120.200 -0.035 0.000 2.331 146 E HA -0.134 4.216 4.350 -0.000 0.000 0.199 146 E C 1.739 178.298 176.600 -0.069 0.000 1.008 146 E CA 1.169 57.539 56.400 -0.049 0.000 0.843 146 E CB -0.394 29.282 29.700 -0.040 0.000 0.761 146 E HN 0.457 nan 8.360 nan 0.000 0.507 147 A N 0.522 123.303 122.820 -0.065 0.000 2.239 147 A HA -0.025 4.295 4.320 -0.000 0.000 0.209 147 A C 1.270 178.777 177.584 -0.129 0.000 1.171 147 A CA 0.443 52.431 52.037 -0.083 0.000 0.768 147 A CB -0.084 18.880 19.000 -0.061 0.000 0.790 147 A HN 0.136 nan 8.150 nan 0.000 0.478 148 N N -0.856 117.761 118.700 -0.139 0.000 2.365 148 N HA 0.075 4.815 4.740 -0.000 0.000 0.257 148 N C 0.971 176.324 175.510 -0.262 0.000 1.287 148 N CA -0.115 52.791 53.050 -0.241 0.000 0.882 148 N CB 0.293 38.718 38.487 -0.104 0.000 1.250 148 N HN 0.547 nan 8.380 nan 0.000 0.507 149 R N 1.010 121.396 120.500 -0.190 0.000 2.316 149 R HA -0.045 4.295 4.340 -0.000 0.000 0.232 149 R C 1.397 177.594 176.300 -0.171 0.000 1.137 149 R CA 1.202 57.218 56.100 -0.141 0.000 1.012 149 R CB 0.092 30.328 30.300 -0.107 0.000 0.859 149 R HN 0.104 nan 8.270 nan 0.000 0.474 150 A N -0.736 121.886 122.820 -0.330 0.000 2.235 150 A HA -0.036 4.284 4.320 -0.000 0.000 0.208 150 A C 0.668 178.157 177.584 -0.158 0.000 1.172 150 A CA 0.440 52.278 52.037 -0.331 0.000 0.786 150 A CB -0.174 18.537 19.000 -0.481 0.000 0.804 150 A HN 0.564 nan 8.150 nan 0.000 0.479 151 Y N -2.698 117.531 120.300 -0.118 0.000 2.563 151 Y HA 0.269 4.819 4.550 -0.000 0.000 0.250 151 Y C 2.200 177.932 175.900 -0.280 0.000 1.126 151 Y CA -0.067 57.845 58.100 -0.313 0.000 1.231 151 Y CB 0.390 38.640 38.460 -0.350 0.000 1.288 151 Y HN 0.279 nan 8.280 nan 0.000 0.537 152 A N 0.684 123.543 122.820 0.064 0.000 2.139 152 A HA -0.238 4.082 4.320 -0.000 0.000 0.221 152 A C 1.548 179.188 177.584 0.094 0.000 1.159 152 A CA 1.754 53.815 52.037 0.038 0.000 0.662 152 A CB -0.942 18.067 19.000 0.016 0.000 0.796 152 A HN 0.621 nan 8.150 nan 0.000 0.463 153 H N -2.946 116.104 119.070 -0.033 0.000 2.566 153 H HA 0.110 4.666 4.556 -0.000 0.000 0.280 153 H C 0.541 176.066 175.328 0.328 0.000 1.042 153 H CA 0.192 56.294 56.048 0.090 0.000 1.168 153 H CB -0.932 28.881 29.762 0.084 0.000 1.340 153 H HN 0.751 nan 8.280 nan 0.000 0.597 154 Y N 0.151 120.385 120.300 -0.111 0.000 2.481 154 Y HA 0.139 4.689 4.550 -0.000 0.000 0.247 154 Y C 1.833 177.755 175.900 0.038 0.000 1.151 154 Y CA -0.683 57.392 58.100 -0.043 0.000 1.238 154 Y CB 0.567 39.005 38.460 -0.038 0.000 1.179 154 Y HN 0.123 nan 8.280 nan 0.000 0.524 155 R N 1.000 121.546 120.500 0.075 0.000 2.346 155 R HA -0.296 4.044 4.340 -0.000 0.000 0.244 155 R C 0.120 176.267 176.300 -0.255 0.000 1.074 155 R CA 2.882 58.896 56.100 -0.143 0.000 0.910 155 R CB -0.849 29.418 30.300 -0.055 0.000 0.970 155 R HN 0.502 nan 8.270 nan 0.000 0.432 156 W N 0.000 121.337 121.300 0.061 0.000 2.388 156 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 156 W CA 0.000 57.365 57.345 0.034 0.000 1.226 156 W CB 0.000 29.471 29.460 0.018 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535