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 2wcv_1_I DATA FIRST_RESID 1 DATA SEQUENCE MLKTISPLIS PELLKVLAEM GHGDEIIFSD AHFPAHSMGP QVIRADGLLV DATA SEQUENCE SDLLQAIIPL FELDSYAPPL VMMAAVEGDT LDPEVERRYR NALSLQAPCP DATA SEQUENCE DIIRINRFAF YERAQKAFAI VITGERAKYG NILLKKGVTP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 L N 0.727 121.957 121.223 0.013 0.000 2.424 2 L HA 0.616 4.956 4.340 0.000 0.000 0.258 2 L C -0.855 176.022 176.870 0.011 0.000 0.995 2 L CA -1.044 53.803 54.840 0.012 0.000 0.821 2 L CB 2.664 44.732 42.059 0.014 0.000 1.383 2 L HN 0.702 nan 8.230 nan 0.000 0.410 3 K N 0.216 120.622 120.400 0.009 0.000 2.295 3 K HA 0.378 4.698 4.320 0.000 0.000 0.270 3 K C 0.225 176.830 176.600 0.009 0.000 1.011 3 K CA 0.309 56.601 56.287 0.008 0.000 0.953 3 K CB 0.686 33.191 32.500 0.007 0.000 0.956 3 K HN 0.793 nan 8.250 nan 0.000 0.477 4 T N -0.271 114.288 114.554 0.008 0.000 8.834 4 T HA -0.184 4.166 4.350 0.000 0.000 0.323 4 T C 0.155 174.862 174.700 0.011 0.000 2.005 4 T CA 1.127 63.232 62.100 0.009 0.000 3.227 4 T CB -1.098 67.776 68.868 0.010 0.000 1.982 4 T HN 0.572 nan 8.240 nan 0.000 0.952 5 I N 1.657 122.235 120.570 0.013 0.000 2.441 5 I HA 0.477 4.647 4.170 0.000 0.000 0.295 5 I C 0.662 176.787 176.117 0.013 0.000 0.994 5 I CA -0.738 60.572 61.300 0.016 0.000 1.144 5 I CB 1.845 39.858 38.000 0.021 0.000 1.314 5 I HN 0.150 nan 8.210 nan 0.000 0.445 6 S N 7.889 123.596 115.700 0.011 0.000 2.596 6 S HA 0.088 4.558 4.470 0.000 0.000 0.298 6 S C -1.035 173.571 174.600 0.009 0.000 1.255 6 S CA -0.944 57.259 58.200 0.006 0.000 1.083 6 S CB 0.463 63.662 63.200 -0.001 0.000 0.837 6 S HN 0.481 nan 8.310 nan 0.000 0.499 7 P HA -0.079 nan 4.420 nan 0.000 0.231 7 P C 1.096 178.403 177.300 0.011 0.000 1.158 7 P CA 0.409 63.515 63.100 0.010 0.000 0.763 7 P CB 0.119 31.824 31.700 0.007 0.000 0.805 8 L N -0.556 120.672 121.223 0.008 0.000 2.291 8 L HA 0.029 4.370 4.340 0.000 0.000 0.214 8 L C 1.540 178.422 176.870 0.021 0.000 1.120 8 L CA 0.804 55.650 54.840 0.009 0.000 0.799 8 L CB -0.757 41.301 42.059 -0.001 0.000 0.925 8 L HN -0.084 nan 8.230 nan 0.000 0.446 9 I N 0.244 120.829 120.570 0.024 0.000 2.363 9 I HA 0.058 4.228 4.170 0.000 0.000 0.292 9 I C 0.816 176.953 176.117 0.035 0.000 1.075 9 I CA -0.347 60.976 61.300 0.039 0.000 1.333 9 I CB 0.341 38.367 38.000 0.043 0.000 1.415 9 I HN 0.133 nan 8.210 nan 0.000 0.502 10 S N 6.500 122.221 115.700 0.035 0.000 2.579 10 S HA 0.220 4.690 4.470 0.000 0.000 0.275 10 S C -1.741 172.877 174.600 0.030 0.000 1.345 10 S CA -1.037 57.180 58.200 0.028 0.000 1.031 10 S CB 0.969 64.184 63.200 0.024 0.000 0.892 10 S HN 0.376 nan 8.310 nan 0.000 0.529 11 P HA -0.153 nan 4.420 nan 0.000 0.216 11 P C 1.487 178.806 177.300 0.031 0.000 1.154 11 P CA 1.396 64.512 63.100 0.027 0.000 0.865 11 P CB 0.058 31.770 31.700 0.021 0.000 0.789 12 E N -0.628 119.587 120.200 0.025 0.000 2.077 12 E HA -0.170 4.180 4.350 0.000 0.000 0.193 12 E C 1.766 178.385 176.600 0.033 0.000 0.989 12 E CA 0.895 57.310 56.400 0.024 0.000 0.800 12 E CB -1.202 28.505 29.700 0.010 0.000 0.746 12 E HN 0.008 nan 8.360 nan 0.000 0.452 13 L N 0.106 121.348 121.223 0.032 0.000 2.046 13 L HA -0.053 4.287 4.340 0.000 0.000 0.208 13 L C 2.190 179.102 176.870 0.070 0.000 1.077 13 L CA 1.527 56.392 54.840 0.042 0.000 0.747 13 L CB -0.924 41.163 42.059 0.047 0.000 0.896 13 L HN 0.345 nan 8.230 nan 0.000 0.432 14 L N -0.067 121.195 121.223 0.064 0.000 2.042 14 L HA -0.237 4.103 4.340 0.000 0.000 0.210 14 L C 2.566 179.483 176.870 0.077 0.000 1.076 14 L CA 2.153 57.035 54.840 0.070 0.000 0.749 14 L CB -0.855 41.235 42.059 0.053 0.000 0.893 14 L HN 0.430 nan 8.230 nan 0.000 0.432 15 K N -1.061 119.382 120.400 0.072 0.000 2.001 15 K HA -0.135 4.185 4.320 0.000 0.000 0.208 15 K C 1.957 178.632 176.600 0.124 0.000 1.048 15 K CA 1.893 58.229 56.287 0.081 0.000 0.932 15 K CB -0.259 32.282 32.500 0.068 0.000 0.715 15 K HN 0.246 nan 8.250 nan 0.000 0.437 16 V N 2.197 122.203 119.914 0.153 0.000 2.282 16 V HA -0.294 3.826 4.120 0.000 0.000 0.249 16 V C 2.396 178.639 176.094 0.248 0.000 1.057 16 V CA 1.848 64.321 62.300 0.288 0.000 1.032 16 V CB -0.400 31.564 31.823 0.235 0.000 0.645 16 V HN 0.351 nan 8.190 nan 0.000 0.447 17 L N -0.141 121.187 121.223 0.175 0.000 2.042 17 L HA -0.199 4.142 4.340 0.000 0.000 0.210 17 L C 2.691 179.641 176.870 0.134 0.000 1.076 17 L CA 1.668 56.622 54.840 0.189 0.000 0.749 17 L CB -0.842 41.334 42.059 0.195 0.000 0.893 17 L HN 0.387 nan 8.230 nan 0.000 0.432 18 A N -0.087 122.790 122.820 0.095 0.000 1.930 18 A HA -0.185 4.136 4.320 0.000 0.000 0.217 18 A C 2.140 179.729 177.584 0.008 0.000 1.175 18 A CA 1.439 53.506 52.037 0.050 0.000 0.627 18 A CB -0.353 18.676 19.000 0.049 0.000 0.815 18 A HN 0.464 nan 8.150 nan 0.000 0.443 19 E N -0.584 119.626 120.200 0.015 0.000 2.274 19 E HA 0.002 4.353 4.350 0.000 0.000 0.194 19 E C 0.258 176.701 176.600 -0.262 0.000 0.996 19 E CA -0.007 56.367 56.400 -0.045 0.000 0.840 19 E CB -0.172 29.590 29.700 0.103 0.000 0.772 19 E HN 0.613 nan 8.360 nan 0.000 0.491 20 M N 0.998 120.395 119.600 -0.339 0.000 2.248 20 M HA 0.093 4.573 4.480 0.000 0.000 0.345 20 M C 0.637 176.789 176.300 -0.246 0.000 1.243 20 M CA 0.139 55.158 55.300 -0.470 0.000 1.090 20 M CB 0.781 33.245 32.600 -0.226 0.000 1.683 20 M HN -0.003 nan 8.290 nan 0.000 0.450 21 G N 0.249 108.906 108.800 -0.238 0.000 3.016 21 G HA2 0.270 4.231 3.960 0.000 0.000 0.270 21 G HA3 0.270 4.231 3.960 0.000 0.000 0.270 21 G C -1.269 173.586 174.900 -0.076 0.000 1.352 21 G CA -0.629 44.391 45.100 -0.133 0.000 1.060 21 G HN 0.820 nan 8.290 nan 0.000 0.538 22 H N -0.412 118.556 119.070 -0.170 0.000 3.046 22 H HA 0.312 4.868 4.556 0.001 0.000 0.303 22 H C 1.466 176.705 175.328 -0.148 0.000 1.002 22 H CA 1.115 57.056 56.048 -0.178 0.000 1.460 22 H CB 0.172 29.802 29.762 -0.220 0.000 1.493 22 H HN 0.947 nan 8.280 nan 0.000 0.559 23 G N 4.403 113.088 108.800 -0.192 0.000 2.279 23 G HA2 -0.258 3.702 3.960 0.000 0.000 0.223 23 G HA3 -0.258 3.702 3.960 0.000 0.000 0.223 23 G C 0.093 174.944 174.900 -0.081 0.000 1.015 23 G CA 0.065 45.025 45.100 -0.232 0.000 0.621 23 G HN 0.647 nan 8.290 nan 0.000 0.506 24 D N 2.052 122.414 120.400 -0.063 0.000 2.449 24 D HA 0.421 5.061 4.640 0.000 0.000 0.236 24 D C 0.544 176.886 176.300 0.071 0.000 1.149 24 D CA 0.745 54.729 54.000 -0.026 0.000 0.878 24 D CB 0.605 41.309 40.800 -0.160 0.000 1.198 24 D HN 0.604 nan 8.370 nan 0.000 0.446 25 E N 0.844 121.105 120.200 0.101 0.000 2.222 25 E HA 0.566 4.916 4.350 0.000 0.000 0.267 25 E C -0.480 176.188 176.600 0.113 0.000 0.884 25 E CA -0.690 55.777 56.400 0.112 0.000 0.764 25 E CB 2.717 32.445 29.700 0.047 0.000 1.169 25 E HN 0.326 nan 8.360 nan 0.000 0.413 26 I N 3.218 123.833 120.570 0.076 0.000 2.608 26 I HA 0.462 4.632 4.170 0.000 0.000 0.295 26 I C -1.431 174.618 176.117 -0.114 0.000 1.049 26 I CA -0.947 60.332 61.300 -0.036 0.000 1.063 26 I CB 1.246 39.191 38.000 -0.092 0.000 1.248 26 I HN 0.535 nan 8.210 nan 0.000 0.424 27 I N 6.919 127.357 120.570 -0.219 0.000 2.378 27 I HA 0.300 4.470 4.170 0.000 0.000 0.291 27 I C -1.222 174.679 176.117 -0.361 0.000 0.992 27 I CA -0.442 60.748 61.300 -0.182 0.000 1.154 27 I CB 1.459 39.365 38.000 -0.157 0.000 1.315 27 I HN 0.380 nan 8.210 nan 0.000 0.448 28 F N 4.890 124.761 119.950 -0.131 0.000 2.334 28 F HA 0.305 4.832 4.527 0.000 0.000 0.367 28 F C 0.884 176.585 175.800 -0.166 0.000 1.115 28 F CA -0.440 57.468 58.000 -0.154 0.000 1.116 28 F CB 1.228 40.112 39.000 -0.192 0.000 1.230 28 F HN 0.416 nan 8.300 nan 0.000 0.484 29 S N 0.978 116.609 115.700 -0.114 0.000 2.687 29 S HA 0.573 5.044 4.470 0.000 0.000 0.283 29 S C -0.513 174.063 174.600 -0.039 0.000 1.170 29 S CA -1.061 57.017 58.200 -0.204 0.000 1.008 29 S CB 1.398 64.308 63.200 -0.483 0.000 1.026 29 S HN 0.508 nan 8.310 nan 0.000 0.541 30 D N 0.319 120.717 120.400 -0.005 0.000 2.411 30 D HA 0.493 5.133 4.640 0.000 0.000 0.251 30 D C 1.178 177.464 176.300 -0.024 0.000 1.201 30 D CA -0.342 53.668 54.000 0.017 0.000 0.996 30 D CB 0.210 41.045 40.800 0.059 0.000 1.101 30 D HN 0.585 nan 8.370 nan 0.000 0.504 31 A N -0.516 122.194 122.820 -0.183 0.000 2.178 31 A HA -0.162 4.159 4.320 0.000 0.000 0.218 31 A C 1.229 178.657 177.584 -0.259 0.000 1.157 31 A CA 1.197 53.081 52.037 -0.255 0.000 0.689 31 A CB -1.048 17.739 19.000 -0.355 0.000 0.787 31 A HN 0.705 nan 8.150 nan 0.000 0.465 32 H N -3.352 115.772 119.070 0.089 0.000 2.586 32 H HA 0.306 4.862 4.556 0.000 0.000 0.273 32 H C 0.079 175.482 175.328 0.125 0.000 0.997 32 H CA -0.408 55.684 56.048 0.074 0.000 1.177 32 H CB 0.104 29.876 29.762 0.017 0.000 1.471 32 H HN 0.463 nan 8.280 nan 0.000 0.538 33 F N 4.328 124.327 119.950 0.082 0.000 2.471 33 F HA 0.176 4.703 4.527 0.000 0.000 0.353 33 F C -1.732 174.106 175.800 0.063 0.000 1.113 33 F CA -3.021 55.035 58.000 0.092 0.000 1.262 33 F CB 0.973 40.028 39.000 0.093 0.000 1.146 33 F HN -0.041 nan 8.300 nan 0.000 0.578 34 P HA 0.174 nan 4.420 nan 0.000 0.212 34 P C -0.035 177.066 177.300 -0.331 0.000 1.816 34 P CA 0.207 63.097 63.100 -0.349 0.000 0.944 34 P CB 0.242 31.679 31.700 -0.437 0.000 1.896 35 A N 1.362 124.153 122.820 -0.049 0.000 1.908 35 A HA -0.220 4.101 4.320 0.000 0.000 0.218 35 A C 1.889 179.381 177.584 -0.153 0.000 1.181 35 A CA 1.337 53.391 52.037 0.027 0.000 0.627 35 A CB -1.392 17.604 19.000 -0.008 0.000 0.818 35 A HN 0.426 nan 8.150 nan 0.000 0.445 36 H N -0.086 118.980 119.070 -0.006 0.000 2.546 36 H HA -0.007 4.549 4.556 0.000 0.000 0.277 36 H C 2.066 177.365 175.328 -0.048 0.000 1.004 36 H CA 1.363 57.396 56.048 -0.024 0.000 1.231 36 H CB 0.021 29.768 29.762 -0.024 0.000 1.382 36 H HN 0.698 nan 8.280 nan 0.000 0.580 37 S N -0.734 114.968 115.700 0.002 0.000 2.523 37 S HA 0.057 4.527 4.470 0.000 0.000 0.217 37 S C 1.854 176.413 174.600 -0.068 0.000 0.996 37 S CA -0.276 57.900 58.200 -0.039 0.000 0.921 37 S CB 0.192 63.347 63.200 -0.074 0.000 0.829 37 S HN 0.015 nan 8.310 nan 0.000 0.495 38 M N 1.481 121.037 119.600 -0.073 0.000 2.132 38 M HA 0.194 4.674 4.480 0.000 0.000 0.263 38 M C 2.073 178.364 176.300 -0.015 0.000 1.065 38 M CA 1.865 57.139 55.300 -0.043 0.000 1.122 38 M CB -1.505 31.108 32.600 0.023 0.000 1.365 38 M HN 0.681 nan 8.290 nan 0.000 0.411 39 G N -0.698 108.091 108.800 -0.018 0.000 3.638 39 G HA2 -0.094 3.866 3.960 0.000 0.000 0.196 39 G HA3 -0.094 3.866 3.960 0.000 0.000 0.196 39 G C -1.961 172.915 174.900 -0.039 0.000 1.315 39 G CA -0.275 44.813 45.100 -0.020 0.000 0.944 39 G HN 0.398 nan 8.290 nan 0.000 0.434 40 P HA 0.307 nan 4.420 nan 0.000 0.273 40 P C -0.011 177.214 177.300 -0.124 0.000 1.250 40 P CA -0.154 62.883 63.100 -0.105 0.000 0.793 40 P CB 0.157 31.792 31.700 -0.108 0.000 1.011 41 Q N -0.440 119.248 119.800 -0.187 0.000 2.395 41 Q HA 0.316 4.656 4.340 0.000 0.000 0.271 41 Q C -0.810 175.095 176.000 -0.158 0.000 1.026 41 Q CA -0.469 55.237 55.803 -0.162 0.000 0.900 41 Q CB 0.231 28.841 28.738 -0.213 0.000 1.266 41 Q HN 0.155 nan 8.270 nan 0.000 0.430 42 V N 3.474 123.314 119.914 -0.123 0.000 2.604 42 V HA 0.488 4.608 4.120 0.000 0.000 0.305 42 V C -0.260 175.779 176.094 -0.093 0.000 1.043 42 V CA -0.789 61.414 62.300 -0.162 0.000 0.888 42 V CB 1.703 33.324 31.823 -0.336 0.000 0.995 42 V HN 0.724 nan 8.190 nan 0.000 0.429 43 I N 4.892 125.399 120.570 -0.105 0.000 2.410 43 I HA 0.486 4.656 4.170 0.000 0.000 0.286 43 I C 0.004 176.096 176.117 -0.041 0.000 1.009 43 I CA -0.756 60.510 61.300 -0.057 0.000 1.111 43 I CB 1.512 39.471 38.000 -0.070 0.000 1.262 43 I HN 0.478 nan 8.210 nan 0.000 0.443 44 R N 4.647 125.152 120.500 0.008 0.000 2.594 44 R HA 0.546 4.886 4.340 0.000 0.000 0.272 44 R C 0.074 176.384 176.300 0.016 0.000 1.074 44 R CA -0.318 55.798 56.100 0.026 0.000 1.105 44 R CB 0.898 31.232 30.300 0.057 0.000 1.008 44 R HN 0.758 nan 8.270 nan 0.000 0.472 45 A N 2.405 125.236 122.820 0.019 0.000 3.106 45 A HA 0.147 4.468 4.320 0.000 0.000 0.227 45 A C -0.570 177.027 177.584 0.022 0.000 0.920 45 A CA -0.619 51.433 52.037 0.025 0.000 1.088 45 A CB 0.176 19.201 19.000 0.041 0.000 1.233 45 A HN 0.583 nan 8.150 nan 0.000 0.503 46 D N 0.332 120.743 120.400 0.019 0.000 2.472 46 D HA 0.338 4.978 4.640 0.000 0.000 0.237 46 D C 1.400 177.706 176.300 0.010 0.000 1.141 46 D CA 2.154 56.162 54.000 0.013 0.000 0.875 46 D CB 0.992 41.801 40.800 0.015 0.000 1.192 46 D HN 0.914 nan 8.370 nan 0.000 0.450 47 G N 1.493 110.296 108.800 0.005 0.000 2.234 47 G HA2 -0.270 3.690 3.960 0.000 0.000 0.260 47 G HA3 -0.270 3.690 3.960 0.000 0.000 0.260 47 G C 0.289 175.193 174.900 0.007 0.000 0.987 47 G CA -0.050 45.053 45.100 0.006 0.000 0.625 47 G HN 0.456 nan 8.290 nan 0.000 0.532 48 L N 0.800 122.029 121.223 0.010 0.000 2.309 48 L HA 0.647 4.987 4.340 0.000 0.000 0.282 48 L C 0.467 177.342 176.870 0.009 0.000 1.036 48 L CA -1.310 53.535 54.840 0.009 0.000 0.806 48 L CB 1.360 43.426 42.059 0.012 0.000 1.220 48 L HN -0.032 nan 8.230 nan 0.000 0.429 49 L N 2.502 123.727 121.223 0.004 0.000 2.417 49 L HA 0.113 4.453 4.340 0.000 0.000 0.268 49 L C 1.245 178.099 176.870 -0.026 0.000 1.158 49 L CA 0.325 55.172 54.840 0.012 0.000 0.819 49 L CB 0.929 43.003 42.059 0.024 0.000 1.112 49 L HN 0.343 nan 8.230 nan 0.000 0.458 50 V N 1.122 121.017 119.914 -0.033 0.000 2.392 50 V HA -0.264 3.856 4.120 0.000 0.000 0.249 50 V C 2.127 178.019 176.094 -0.338 0.000 1.059 50 V CA 2.083 64.265 62.300 -0.197 0.000 1.051 50 V CB -0.376 31.259 31.823 -0.314 0.000 0.658 50 V HN 0.973 nan 8.190 nan 0.000 0.455 51 S N -0.174 115.413 115.700 -0.188 0.000 2.359 51 S HA -0.234 4.237 4.470 0.000 0.000 0.224 51 S C 1.743 176.256 174.600 -0.143 0.000 1.035 51 S CA 1.682 59.796 58.200 -0.143 0.000 1.018 51 S CB -0.446 62.776 63.200 0.037 0.000 0.876 51 S HN 0.655 nan 8.310 nan 0.000 0.448 52 D N 1.298 121.641 120.400 -0.096 0.000 2.123 52 D HA -0.077 4.563 4.640 0.000 0.000 0.196 52 D C 1.907 178.133 176.300 -0.124 0.000 0.992 52 D CA 0.803 54.755 54.000 -0.080 0.000 0.833 52 D CB -0.251 40.523 40.800 -0.043 0.000 0.954 52 D HN 0.232 nan 8.370 nan 0.000 0.455 53 L N 0.384 121.502 121.223 -0.174 0.000 2.056 53 L HA -0.111 4.229 4.340 0.000 0.000 0.207 53 L C 2.511 179.139 176.870 -0.404 0.000 1.078 53 L CA 0.781 55.480 54.840 -0.236 0.000 0.749 53 L CB -1.146 40.783 42.059 -0.217 0.000 0.901 53 L HN 0.087 nan 8.230 nan 0.000 0.433 54 L N -0.135 120.778 121.223 -0.517 0.000 2.042 54 L HA -0.237 4.103 4.340 0.000 0.000 0.210 54 L C 2.759 179.463 176.870 -0.277 0.000 1.076 54 L CA 1.674 56.205 54.840 -0.515 0.000 0.749 54 L CB -0.873 40.893 42.059 -0.488 0.000 0.893 54 L HN 0.393 nan 8.230 nan 0.000 0.432 55 Q N -1.240 118.446 119.800 -0.191 0.000 2.119 55 Q HA -0.181 4.159 4.340 0.000 0.000 0.201 55 Q C 2.132 178.081 176.000 -0.084 0.000 0.972 55 Q CA 1.628 57.367 55.803 -0.107 0.000 0.847 55 Q CB -0.060 28.633 28.738 -0.074 0.000 0.903 55 Q HN 0.507 nan 8.270 nan 0.000 0.433 56 A N 1.145 123.908 122.820 -0.095 0.000 1.930 56 A HA -0.118 4.202 4.320 0.000 0.000 0.217 56 A C 1.966 179.525 177.584 -0.042 0.000 1.175 56 A CA 1.418 53.421 52.037 -0.056 0.000 0.627 56 A CB -0.688 18.283 19.000 -0.048 0.000 0.815 56 A HN 0.665 nan 8.150 nan 0.000 0.443 57 I N -3.813 116.710 120.570 -0.078 0.000 3.030 57 I HA 0.104 4.275 4.170 0.000 0.000 0.270 57 I C 1.994 178.127 176.117 0.027 0.000 1.211 57 I CA 0.493 61.776 61.300 -0.028 0.000 1.479 57 I CB -0.157 37.798 38.000 -0.075 0.000 1.105 57 I HN 0.092 nan 8.210 nan 0.000 0.447 58 I N 3.405 123.968 120.570 -0.011 0.000 2.248 58 I HA -0.122 4.048 4.170 0.000 0.000 0.248 58 I C -0.495 175.665 176.117 0.072 0.000 1.107 58 I CA 1.596 62.926 61.300 0.050 0.000 1.373 58 I CB -1.037 36.965 38.000 0.004 0.000 1.055 58 I HN 0.244 nan 8.210 nan 0.000 0.418 59 P HA -0.045 nan 4.420 nan 0.000 0.241 59 P C 1.345 178.675 177.300 0.050 0.000 1.191 59 P CA 0.928 64.050 63.100 0.038 0.000 0.771 59 P CB 0.295 32.007 31.700 0.021 0.000 0.929 60 L N -2.279 118.995 121.223 0.084 0.000 2.537 60 L HA 0.304 4.644 4.340 0.000 0.000 0.224 60 L C 0.876 177.831 176.870 0.143 0.000 1.065 60 L CA 0.337 55.234 54.840 0.096 0.000 0.860 60 L CB -0.819 41.302 42.059 0.103 0.000 1.086 60 L HN -0.134 nan 8.230 nan 0.000 0.482 61 F N 1.273 121.227 119.950 0.006 0.000 2.350 61 F HA 0.404 4.931 4.527 0.000 0.000 0.365 61 F C 0.612 176.417 175.800 0.009 0.000 1.122 61 F CA -1.007 57.002 58.000 0.014 0.000 1.139 61 F CB 0.545 39.562 39.000 0.029 0.000 1.220 61 F HN -0.101 nan 8.300 nan 0.000 0.499 62 E N 5.682 125.683 120.200 -0.331 0.000 2.290 62 E HA 0.263 4.614 4.350 0.000 0.000 0.277 62 E C -0.903 175.485 176.600 -0.353 0.000 1.035 62 E CA -0.098 56.155 56.400 -0.245 0.000 0.873 62 E CB 0.557 30.132 29.700 -0.208 0.000 1.029 62 E HN 0.680 nan 8.360 nan 0.000 0.419 63 L N 3.268 124.434 121.223 -0.095 0.000 2.436 63 L HA 0.178 4.519 4.340 0.000 0.000 0.265 63 L C 0.647 177.517 176.870 -0.001 0.000 1.168 63 L CA -0.403 54.440 54.840 0.006 0.000 0.815 63 L CB 0.535 42.655 42.059 0.103 0.000 1.109 63 L HN 0.589 nan 8.230 nan 0.000 0.462 64 D N 0.405 120.846 120.400 0.069 0.000 2.424 64 D HA 0.016 4.656 4.640 0.000 0.000 0.244 64 D C 0.670 177.066 176.300 0.161 0.000 1.134 64 D CA 0.132 54.222 54.000 0.150 0.000 0.881 64 D CB 1.274 42.192 40.800 0.197 0.000 1.191 64 D HN 0.541 nan 8.370 nan 0.000 0.445 65 S N 2.468 118.302 115.700 0.224 0.000 2.539 65 S HA 0.012 4.482 4.470 0.000 0.000 0.221 65 S C 1.125 175.796 174.600 0.117 0.000 0.987 65 S CA -0.256 58.019 58.200 0.125 0.000 0.929 65 S CB -0.148 63.075 63.200 0.037 0.000 0.832 65 S HN 0.470 nan 8.310 nan 0.000 0.492 66 Y N 2.465 122.837 120.300 0.119 0.000 2.482 66 Y HA 0.671 5.221 4.550 0.000 0.000 0.270 66 Y C 1.091 177.025 175.900 0.058 0.000 1.152 66 Y CA -0.172 57.991 58.100 0.104 0.000 1.292 66 Y CB 0.268 38.831 38.460 0.171 0.000 1.070 66 Y HN 0.549 nan 8.280 nan 0.000 0.528 67 A N -0.452 122.485 122.820 0.194 0.000 2.586 67 A HA 0.494 4.814 4.320 0.000 0.000 0.291 67 A C -2.859 174.784 177.584 0.098 0.000 1.062 67 A CA -1.499 50.607 52.037 0.115 0.000 0.666 67 A CB 0.401 19.457 19.000 0.094 0.000 1.281 67 A HN -0.173 nan 8.150 nan 0.000 0.421 68 P HA 0.110 nan 4.420 nan 0.000 0.257 68 P C -2.107 175.248 177.300 0.092 0.000 1.189 68 P CA -0.250 62.895 63.100 0.076 0.000 0.780 68 P CB 0.275 32.015 31.700 0.066 0.000 0.772 69 P HA 0.085 nan 4.420 nan 0.000 0.249 69 P C -0.053 177.332 177.300 0.142 0.000 1.229 69 P CA 0.592 63.771 63.100 0.132 0.000 0.788 69 P CB 0.642 32.424 31.700 0.136 0.000 1.072 70 L N 0.187 121.482 121.223 0.121 0.000 2.471 70 L HA 0.391 4.732 4.340 0.000 0.000 0.263 70 L C -0.652 176.299 176.870 0.135 0.000 0.985 70 L CA -0.832 54.085 54.840 0.128 0.000 0.868 70 L CB 2.506 44.634 42.059 0.114 0.000 1.203 70 L HN -0.372 nan 8.230 nan 0.000 0.429 71 V N 3.462 123.475 119.914 0.165 0.000 2.459 71 V HA 0.539 4.659 4.120 0.000 0.000 0.295 71 V C 0.009 176.305 176.094 0.337 0.000 1.029 71 V CA -0.286 62.140 62.300 0.211 0.000 0.874 71 V CB 2.085 34.016 31.823 0.181 0.000 0.985 71 V HN 0.726 nan 8.190 nan 0.000 0.438 72 M N 3.619 123.378 119.600 0.265 0.000 2.716 72 M HA 0.608 5.089 4.480 0.000 0.000 0.307 72 M C -0.616 175.687 176.300 0.006 0.000 1.223 72 M CA -0.730 54.664 55.300 0.156 0.000 0.871 72 M CB 2.362 35.010 32.600 0.081 0.000 1.739 72 M HN 0.670 nan 8.290 nan 0.000 0.475 73 M N 2.227 121.630 119.600 -0.329 0.000 2.146 73 M HA 0.453 4.934 4.480 0.000 0.000 0.357 73 M C -0.653 175.538 176.300 -0.182 0.000 1.261 73 M CA -0.410 54.672 55.300 -0.363 0.000 1.106 73 M CB 0.884 33.138 32.600 -0.576 0.000 1.612 73 M HN 0.747 nan 8.290 nan 0.000 0.470 74 A N 4.672 127.404 122.820 -0.147 0.000 2.454 74 A HA 0.541 4.861 4.320 0.000 0.000 0.260 74 A C 0.322 177.674 177.584 -0.386 0.000 1.106 74 A CA -0.305 51.615 52.037 -0.194 0.000 0.780 74 A CB -0.107 18.829 19.000 -0.105 0.000 1.044 74 A HN 1.000 nan 8.150 nan 0.000 0.498 75 A N 3.088 125.557 122.820 -0.584 0.000 2.553 75 A HA 0.392 4.713 4.320 0.000 0.000 0.258 75 A C 0.818 178.087 177.584 -0.525 0.000 1.069 75 A CA 0.317 51.758 52.037 -0.995 0.000 0.767 75 A CB -1.126 17.469 19.000 -0.676 0.000 0.997 75 A HN 2.164 nan 8.150 nan 0.000 0.512 76 V N 1.858 121.521 119.914 -0.419 0.000 2.800 76 V HA -0.061 4.059 4.120 0.000 0.000 0.299 76 V C 0.756 176.793 176.094 -0.094 0.000 1.151 76 V CA -0.024 62.210 62.300 -0.110 0.000 1.297 76 V CB -0.519 31.331 31.823 0.043 0.000 0.835 76 V HN 0.868 nan 8.190 nan 0.000 0.484 77 E N 4.258 124.424 120.200 -0.056 0.000 3.131 77 E HA 0.033 4.383 4.350 0.000 0.000 0.258 77 E C 1.347 177.929 176.600 -0.030 0.000 0.901 77 E CA 1.748 58.124 56.400 -0.039 0.000 0.964 77 E CB 0.097 29.793 29.700 -0.007 0.000 0.903 77 E HN 1.549 nan 8.360 nan 0.000 0.537 78 G N 4.110 112.886 108.800 -0.040 0.000 2.308 78 G HA2 -0.241 3.719 3.960 0.000 0.000 0.221 78 G HA3 -0.241 3.719 3.960 0.000 0.000 0.221 78 G C 0.248 175.126 174.900 -0.037 0.000 1.032 78 G CA 0.199 45.282 45.100 -0.028 0.000 0.623 78 G HN 0.609 nan 8.290 nan 0.000 0.506 79 D N 1.333 121.699 120.400 -0.057 0.000 2.283 79 D HA 0.600 5.240 4.640 0.000 0.000 0.248 79 D C -0.123 176.119 176.300 -0.095 0.000 1.072 79 D CA 0.440 54.404 54.000 -0.060 0.000 0.929 79 D CB 1.167 41.937 40.800 -0.050 0.000 1.182 79 D HN 0.076 nan 8.370 nan 0.000 0.433 80 T N 3.222 117.736 114.554 -0.068 0.000 2.779 80 T HA 0.431 4.781 4.350 0.000 0.000 0.280 80 T C 0.009 174.667 174.700 -0.071 0.000 0.987 80 T CA -0.722 61.334 62.100 -0.073 0.000 0.966 80 T CB 0.662 69.503 68.868 -0.045 0.000 0.933 80 T HN 0.271 nan 8.240 nan 0.000 0.442 81 L N 0.595 121.757 121.223 -0.100 0.000 2.343 81 L HA 0.699 5.039 4.340 0.000 0.000 0.275 81 L C -0.467 176.370 176.870 -0.055 0.000 1.056 81 L CA -1.094 53.701 54.840 -0.076 0.000 0.804 81 L CB 0.884 42.862 42.059 -0.135 0.000 1.203 81 L HN 0.368 nan 8.230 nan 0.000 0.440 82 D N 4.314 124.693 120.400 -0.035 0.000 2.358 82 D HA 0.102 4.742 4.640 0.000 0.000 0.258 82 D C -1.473 174.787 176.300 -0.067 0.000 1.223 82 D CA -0.902 53.072 54.000 -0.042 0.000 0.886 82 D CB 1.465 42.247 40.800 -0.031 0.000 1.120 82 D HN 0.517 nan 8.370 nan 0.000 0.482 83 P HA -0.110 nan 4.420 nan 0.000 0.231 83 P C 0.694 177.948 177.300 -0.077 0.000 1.158 83 P CA 0.750 63.808 63.100 -0.069 0.000 0.763 83 P CB 0.496 32.166 31.700 -0.049 0.000 0.805 84 E N -0.313 119.844 120.200 -0.072 0.000 2.274 84 E HA -0.046 4.305 4.350 0.000 0.000 0.194 84 E C 1.907 178.437 176.600 -0.117 0.000 0.996 84 E CA 0.440 56.799 56.400 -0.069 0.000 0.840 84 E CB -0.169 29.503 29.700 -0.045 0.000 0.772 84 E HN 0.147 nan 8.360 nan 0.000 0.491 85 V N 1.437 121.241 119.914 -0.182 0.000 2.231 85 V HA -0.246 3.875 4.120 0.000 0.000 0.240 85 V C 2.418 178.194 176.094 -0.530 0.000 1.039 85 V CA 1.995 64.072 62.300 -0.371 0.000 0.998 85 V CB -0.503 31.096 31.823 -0.372 0.000 0.639 85 V HN 0.262 nan 8.190 nan 0.000 0.451 86 E N 0.346 120.320 120.200 -0.377 0.000 2.097 86 E HA -0.314 4.036 4.350 0.000 0.000 0.196 86 E C 2.424 178.959 176.600 -0.108 0.000 1.000 86 E CA 1.793 58.047 56.400 -0.245 0.000 0.804 86 E CB -0.157 29.470 29.700 -0.123 0.000 0.740 86 E HN 0.392 nan 8.360 nan 0.000 0.454 87 R N 0.503 120.948 120.500 -0.092 0.000 2.082 87 R HA -0.206 4.135 4.340 0.000 0.000 0.234 87 R C 2.656 178.959 176.300 0.004 0.000 1.136 87 R CA 2.011 58.091 56.100 -0.033 0.000 0.935 87 R CB -0.320 29.959 30.300 -0.035 0.000 0.842 87 R HN 0.104 nan 8.270 nan 0.000 0.430 88 R N -0.715 119.783 120.500 -0.004 0.000 2.103 88 R HA -0.206 4.134 4.340 0.000 0.000 0.242 88 R C 2.089 178.504 176.300 0.192 0.000 1.142 88 R CA 1.877 58.019 56.100 0.071 0.000 0.960 88 R CB -0.371 29.972 30.300 0.071 0.000 0.858 88 R HN 0.273 nan 8.270 nan 0.000 0.439 89 Y N 0.558 120.843 120.300 -0.026 0.000 2.070 89 Y HA -0.128 4.422 4.550 0.000 0.000 0.279 89 Y C 2.400 178.281 175.900 -0.031 0.000 1.134 89 Y CA 1.415 59.493 58.100 -0.037 0.000 1.113 89 Y CB -0.875 37.567 38.460 -0.030 0.000 0.981 89 Y HN 0.049 nan 8.280 nan 0.000 0.487 90 R N 0.078 120.678 120.500 0.167 0.000 2.133 90 R HA -0.234 4.106 4.340 0.000 0.000 0.247 90 R C 2.104 178.436 176.300 0.054 0.000 1.151 90 R CA 1.513 57.664 56.100 0.085 0.000 0.971 90 R CB -0.486 29.848 30.300 0.057 0.000 0.866 90 R HN 0.416 nan 8.270 nan 0.000 0.447 91 N N 0.532 119.264 118.700 0.054 0.000 2.171 91 N HA -0.109 4.632 4.740 0.000 0.000 0.184 91 N C 1.661 177.182 175.510 0.019 0.000 1.021 91 N CA 1.307 54.376 53.050 0.032 0.000 0.854 91 N CB 0.039 38.543 38.487 0.029 0.000 0.994 91 N HN 0.226 nan 8.380 nan 0.000 0.426 92 A N 1.362 124.193 122.820 0.019 0.000 1.972 92 A HA -0.028 4.292 4.320 0.000 0.000 0.219 92 A C 2.168 179.731 177.584 -0.035 0.000 1.169 92 A CA 0.730 52.755 52.037 -0.021 0.000 0.635 92 A CB -0.544 18.422 19.000 -0.055 0.000 0.810 92 A HN 0.343 nan 8.150 nan 0.000 0.446 93 L N -0.141 121.069 121.223 -0.022 0.000 2.610 93 L HA 0.042 4.382 4.340 0.000 0.000 0.232 93 L C 0.974 177.848 176.870 0.007 0.000 1.149 93 L CA 0.320 55.151 54.840 -0.015 0.000 0.872 93 L CB 0.081 42.140 42.059 -0.000 0.000 0.992 93 L HN 0.215 nan 8.230 nan 0.000 0.447 94 S N -0.513 115.191 115.700 0.007 0.000 2.601 94 S HA 0.240 4.711 4.470 0.000 0.000 0.244 94 S C 1.567 176.170 174.600 0.006 0.000 1.001 94 S CA -0.365 57.841 58.200 0.010 0.000 0.984 94 S CB 0.289 63.497 63.200 0.013 0.000 0.842 94 S HN 0.279 nan 8.310 nan 0.000 0.474 95 L N 0.606 121.830 121.223 0.001 0.000 2.261 95 L HA -0.193 4.147 4.340 0.000 0.000 0.216 95 L C 2.178 179.050 176.870 0.002 0.000 1.114 95 L CA 1.438 56.278 54.840 -0.001 0.000 0.777 95 L CB -0.340 41.715 42.059 -0.006 0.000 0.910 95 L HN 0.453 nan 8.230 nan 0.000 0.440 96 Q N -1.156 118.648 119.800 0.006 0.000 2.546 96 Q HA 0.345 4.685 4.340 0.000 0.000 0.203 96 Q C 0.387 176.391 176.000 0.007 0.000 0.740 96 Q CA 0.243 56.050 55.803 0.006 0.000 0.879 96 Q CB 0.612 29.354 28.738 0.007 0.000 1.265 96 Q HN 0.323 nan 8.270 nan 0.000 0.585 97 A N 2.538 125.364 122.820 0.010 0.000 2.325 97 A HA 0.537 4.858 4.320 0.000 0.000 0.333 97 A C -2.457 175.135 177.584 0.013 0.000 1.155 97 A CA -1.718 50.325 52.037 0.010 0.000 0.814 97 A CB 0.236 19.243 19.000 0.011 0.000 1.206 97 A HN 0.003 nan 8.150 nan 0.000 0.482 98 P HA 0.055 nan 4.420 nan 0.000 0.260 98 P C 0.342 177.653 177.300 0.019 0.000 1.207 98 P CA 0.071 63.179 63.100 0.014 0.000 0.780 98 P CB -0.240 31.466 31.700 0.011 0.000 0.789 99 C N 7.005 126.319 119.300 0.023 0.000 2.378 99 C HA 0.023 4.483 4.460 0.000 0.000 0.395 99 C C -1.632 173.379 174.990 0.034 0.000 1.476 99 C CA -0.811 58.226 59.018 0.032 0.000 1.541 99 C CB -1.501 26.261 27.740 0.035 0.000 2.524 99 C HN 0.495 nan 8.230 nan 0.000 0.595 100 P HA 0.164 nan 4.420 nan 0.000 0.271 100 P C -0.445 176.881 177.300 0.043 0.000 1.244 100 P CA 0.111 63.235 63.100 0.040 0.000 0.793 100 P CB 0.422 32.151 31.700 0.049 0.000 0.984 101 D N 0.423 120.846 120.400 0.038 0.000 2.382 101 D HA 0.169 4.809 4.640 0.000 0.000 0.245 101 D C 0.310 176.640 176.300 0.050 0.000 1.120 101 D CA 0.312 54.334 54.000 0.038 0.000 0.890 101 D CB 0.531 41.347 40.800 0.028 0.000 1.201 101 D HN 0.174 nan 8.370 nan 0.000 0.433 102 I N 2.634 123.235 120.570 0.051 0.000 2.385 102 I HA 0.278 4.448 4.170 0.000 0.000 0.294 102 I C 0.813 176.964 176.117 0.056 0.000 0.988 102 I CA -0.814 60.526 61.300 0.066 0.000 1.265 102 I CB 1.042 39.087 38.000 0.075 0.000 1.388 102 I HN 0.183 nan 8.210 nan 0.000 0.480 103 I N 2.738 123.349 120.570 0.068 0.000 2.918 103 I HA 0.705 4.875 4.170 0.000 0.000 0.316 103 I C -0.380 175.777 176.117 0.067 0.000 1.001 103 I CA -0.912 60.424 61.300 0.059 0.000 1.142 103 I CB 1.393 39.431 38.000 0.064 0.000 1.356 103 I HN 0.472 nan 8.210 nan 0.000 0.524 104 R N 2.989 123.519 120.500 0.050 0.000 2.686 104 R HA 0.764 5.104 4.340 0.000 0.000 0.286 104 R C -0.996 175.339 176.300 0.058 0.000 0.969 104 R CA -0.592 55.533 56.100 0.041 0.000 0.898 104 R CB 1.824 32.120 30.300 -0.007 0.000 1.183 104 R HN 0.842 nan 8.270 nan 0.000 0.456 105 I N -0.829 119.792 120.570 0.085 0.000 2.969 105 I HA 0.605 4.775 4.170 0.000 0.000 0.307 105 I C -0.537 175.629 176.117 0.081 0.000 1.149 105 I CA -1.373 59.987 61.300 0.101 0.000 1.008 105 I CB 2.282 40.377 38.000 0.159 0.000 1.232 105 I HN 0.494 nan 8.210 nan 0.000 0.435 106 N N 2.894 121.637 118.700 0.073 0.000 2.283 106 N HA -0.056 4.684 4.740 0.000 0.000 0.236 106 N C 0.999 176.530 175.510 0.035 0.000 1.252 106 N CA 0.489 53.572 53.050 0.055 0.000 0.856 106 N CB 0.927 39.472 38.487 0.098 0.000 1.099 106 N HN 0.804 nan 8.380 nan 0.000 0.444 107 R N 1.979 122.436 120.500 -0.071 0.000 2.082 107 R HA -0.142 4.198 4.340 0.000 0.000 0.234 107 R C 1.375 177.433 176.300 -0.404 0.000 1.136 107 R CA 1.764 57.681 56.100 -0.305 0.000 0.935 107 R CB -0.357 29.691 30.300 -0.419 0.000 0.842 107 R HN 0.683 nan 8.270 nan 0.000 0.430 108 F N 0.336 120.273 119.950 -0.022 0.000 2.451 108 F HA 0.049 4.577 4.527 0.001 0.000 0.299 108 F C 2.206 178.100 175.800 0.156 0.000 1.101 108 F CA 0.870 58.956 58.000 0.142 0.000 1.436 108 F CB -0.209 38.899 39.000 0.179 0.000 1.074 108 F HN 0.213 nan 8.300 nan 0.000 0.553 109 A N -1.197 121.777 122.820 0.256 0.000 2.021 109 A HA -0.073 4.248 4.320 0.000 0.000 0.216 109 A C 1.967 179.672 177.584 0.200 0.000 1.163 109 A CA 0.484 52.644 52.037 0.205 0.000 0.676 109 A CB -0.997 18.097 19.000 0.156 0.000 0.818 109 A HN 0.343 nan 8.150 nan 0.000 0.453 110 F N -0.724 119.242 119.950 0.028 0.000 2.163 110 F HA -0.083 4.444 4.527 0.000 0.000 0.297 110 F C 2.088 177.994 175.800 0.176 0.000 1.094 110 F CA 1.452 59.474 58.000 0.038 0.000 1.290 110 F CB -0.253 38.706 39.000 -0.067 0.000 1.017 110 F HN 0.359 nan 8.300 nan 0.000 0.483 111 Y N 0.156 120.674 120.300 0.364 0.000 2.181 111 Y HA -0.222 4.328 4.550 0.000 0.000 0.288 111 Y C 2.431 178.426 175.900 0.157 0.000 1.146 111 Y CA 0.615 58.875 58.100 0.268 0.000 1.164 111 Y CB -0.221 38.388 38.460 0.249 0.000 0.982 111 Y HN -0.009 nan 8.280 nan 0.000 0.515 112 E N 0.300 120.687 120.200 0.311 0.000 2.110 112 E HA -0.202 4.149 4.350 0.000 0.000 0.193 112 E C 2.031 178.690 176.600 0.099 0.000 0.988 112 E CA 0.937 57.444 56.400 0.179 0.000 0.804 112 E CB -0.290 29.501 29.700 0.152 0.000 0.745 112 E HN 0.438 nan 8.360 nan 0.000 0.458 113 R N 0.220 120.752 120.500 0.053 0.000 2.119 113 R HA 0.065 4.406 4.340 0.000 0.000 0.222 113 R C 2.170 178.437 176.300 -0.055 0.000 1.088 113 R CA 0.907 56.985 56.100 -0.037 0.000 0.984 113 R CB -0.030 30.190 30.300 -0.132 0.000 0.884 113 R HN 0.118 nan 8.270 nan 0.000 0.447 114 A N 0.581 123.393 122.820 -0.012 0.000 1.969 114 A HA -0.181 4.139 4.320 0.000 0.000 0.218 114 A C 1.891 179.528 177.584 0.088 0.000 1.169 114 A CA 1.113 53.192 52.037 0.069 0.000 0.635 114 A CB -0.300 18.925 19.000 0.375 0.000 0.810 114 A HN 0.415 nan 8.150 nan 0.000 0.445 115 Q N -0.988 118.866 119.800 0.090 0.000 2.226 115 Q HA -0.136 4.204 4.340 0.000 0.000 0.204 115 Q C 1.338 177.356 176.000 0.031 0.000 0.975 115 Q CA 1.476 57.313 55.803 0.056 0.000 0.866 115 Q CB -0.061 28.711 28.738 0.058 0.000 0.915 115 Q HN 0.384 nan 8.270 nan 0.000 0.440 116 K N -0.263 120.154 120.400 0.028 0.000 2.358 116 K HA 0.232 4.552 4.320 0.000 0.000 0.197 116 K C -0.122 176.496 176.600 0.030 0.000 1.025 116 K CA -0.019 56.283 56.287 0.024 0.000 1.104 116 K CB 0.575 33.088 32.500 0.022 0.000 0.855 116 K HN 0.141 nan 8.250 nan 0.000 0.531 117 A N 0.013 122.845 122.820 0.020 0.000 2.492 117 A HA 0.037 4.357 4.320 0.000 0.000 0.236 117 A C 0.827 178.456 177.584 0.074 0.000 1.078 117 A CA -0.082 51.977 52.037 0.036 0.000 0.773 117 A CB -0.133 18.864 19.000 -0.006 0.000 1.023 117 A HN 0.404 nan 8.150 nan 0.000 0.504 118 F N 0.859 120.791 119.950 -0.030 0.000 2.325 118 F HA 0.363 4.890 4.527 0.000 0.000 0.299 118 F C 0.908 176.683 175.800 -0.041 0.000 1.090 118 F CA 1.383 59.369 58.000 -0.023 0.000 1.392 118 F CB 0.048 39.044 39.000 -0.006 0.000 1.053 118 F HN 0.814 nan 8.300 nan 0.000 0.521 119 A N -0.132 122.641 122.820 -0.077 0.000 2.586 119 A HA 0.604 4.924 4.320 0.000 0.000 0.291 119 A C -1.618 175.870 177.584 -0.161 0.000 1.062 119 A CA -0.650 51.272 52.037 -0.192 0.000 0.666 119 A CB 0.557 19.429 19.000 -0.213 0.000 1.281 119 A HN 0.083 nan 8.150 nan 0.000 0.421 120 I N 0.776 121.233 120.570 -0.189 0.000 2.499 120 I HA 0.449 4.619 4.170 0.000 0.000 0.288 120 I C -0.996 174.968 176.117 -0.255 0.000 1.048 120 I CA -0.954 60.224 61.300 -0.204 0.000 1.062 120 I CB 2.194 40.149 38.000 -0.074 0.000 1.238 120 I HN 0.308 nan 8.210 nan 0.000 0.426 121 V N 7.070 126.760 119.914 -0.372 0.000 2.294 121 V HA 0.339 4.460 4.120 0.000 0.000 0.272 121 V C 0.055 176.047 176.094 -0.171 0.000 1.027 121 V CA -0.481 61.630 62.300 -0.314 0.000 0.823 121 V CB 1.559 33.058 31.823 -0.540 0.000 1.030 121 V HN 0.550 nan 8.190 nan 0.000 0.457 122 I N 6.075 126.590 120.570 -0.092 0.000 2.337 122 I HA 0.396 4.566 4.170 0.000 0.000 0.291 122 I C 0.989 177.107 176.117 0.001 0.000 1.046 122 I CA 0.328 61.612 61.300 -0.025 0.000 1.324 122 I CB 1.071 39.074 38.000 0.006 0.000 1.409 122 I HN 0.817 nan 8.210 nan 0.000 0.494 123 T N 2.515 117.077 114.554 0.014 0.000 2.892 123 T HA 0.449 4.799 4.350 0.000 0.000 0.280 123 T C 0.998 175.695 174.700 -0.004 0.000 1.004 123 T CA -0.164 61.949 62.100 0.021 0.000 0.950 123 T CB 1.315 70.209 68.868 0.043 0.000 1.309 123 T HN 0.600 nan 8.240 nan 0.000 0.592 124 G N -0.515 108.283 108.800 -0.002 0.000 3.042 124 G HA2 0.164 4.124 3.960 0.000 0.000 0.212 124 G HA3 0.164 4.124 3.960 0.000 0.000 0.212 124 G C 0.358 175.243 174.900 -0.025 0.000 1.166 124 G CA -0.301 44.788 45.100 -0.020 0.000 0.767 124 G HN 0.663 nan 8.290 nan 0.000 0.546 125 E N 0.589 120.786 120.200 -0.005 0.000 2.480 125 E HA 0.083 4.433 4.350 0.000 0.000 0.258 125 E C 0.676 177.259 176.600 -0.027 0.000 0.984 125 E CA 0.238 56.653 56.400 0.024 0.000 0.930 125 E CB 0.815 30.567 29.700 0.086 0.000 0.936 125 E HN 0.309 nan 8.360 nan 0.000 0.466 126 R N 1.364 121.877 120.500 0.021 0.000 2.397 126 R HA 0.197 4.537 4.340 0.000 0.000 0.241 126 R C 0.383 176.827 176.300 0.241 0.000 0.914 126 R CA -0.179 55.974 56.100 0.089 0.000 1.071 126 R CB 0.795 31.150 30.300 0.092 0.000 1.116 126 R HN 0.331 nan 8.270 nan 0.000 0.524 127 A N 1.850 124.749 122.820 0.132 0.000 2.401 127 A HA 0.191 4.511 4.320 0.000 0.000 0.259 127 A C -0.034 177.610 177.584 0.100 0.000 1.103 127 A CA -0.166 51.928 52.037 0.095 0.000 0.789 127 A CB 0.359 19.385 19.000 0.042 0.000 1.035 127 A HN 0.108 nan 8.150 nan 0.000 0.491 128 K N 0.871 121.298 120.400 0.045 0.000 2.355 128 K HA 0.174 4.494 4.320 0.000 0.000 0.270 128 K C -0.808 175.793 176.600 0.001 0.000 1.003 128 K CA 0.319 56.567 56.287 -0.065 0.000 0.957 128 K CB 0.021 32.461 32.500 -0.100 0.000 0.939 128 K HN 0.654 nan 8.250 nan 0.000 0.482 129 Y N -1.025 119.262 120.300 -0.021 0.000 3.305 129 Y HA -0.229 4.321 4.550 0.000 0.000 0.212 129 Y C 1.126 176.975 175.900 -0.085 0.000 1.248 129 Y CA 0.391 58.436 58.100 -0.092 0.000 1.359 129 Y CB -1.798 36.588 38.460 -0.124 0.000 1.407 129 Y HN 0.939 nan 8.280 nan 0.000 0.572 130 G N -0.111 108.717 108.800 0.046 0.000 3.314 130 G HA2 0.047 4.007 3.960 0.000 0.000 0.238 130 G HA3 0.047 4.007 3.960 0.000 0.000 0.238 130 G C 0.359 175.370 174.900 0.185 0.000 1.184 130 G CA -0.318 44.851 45.100 0.114 0.000 0.806 130 G HN 0.254 nan 8.290 nan 0.000 0.536 131 N N 0.708 119.418 118.700 0.017 0.000 2.514 131 N HA 0.427 5.167 4.740 0.000 0.000 0.277 131 N C -0.953 174.591 175.510 0.057 0.000 1.126 131 N CA -0.074 52.929 53.050 -0.079 0.000 0.978 131 N CB 2.425 40.667 38.487 -0.407 0.000 1.106 131 N HN 0.177 nan 8.380 nan 0.000 0.461 132 I N 1.475 122.158 120.570 0.189 0.000 2.692 132 I HA 0.363 4.533 4.170 0.000 0.000 0.293 132 I C -1.611 174.683 176.117 0.296 0.000 1.200 132 I CA -0.854 60.608 61.300 0.271 0.000 1.036 132 I CB 2.131 40.242 38.000 0.186 0.000 1.258 132 I HN 0.345 nan 8.210 nan 0.000 0.421 133 L N 7.426 128.830 121.223 0.301 0.000 2.329 133 L HA 0.647 4.988 4.340 0.000 0.000 0.279 133 L C -1.849 175.108 176.870 0.147 0.000 1.014 133 L CA -0.582 54.353 54.840 0.158 0.000 0.814 133 L CB 1.598 43.659 42.059 0.004 0.000 1.257 133 L HN 0.552 nan 8.230 nan 0.000 0.424 134 L N 4.859 126.165 121.223 0.137 0.000 2.346 134 L HA 0.530 4.870 4.340 0.000 0.000 0.276 134 L C -0.525 176.508 176.870 0.272 0.000 1.006 134 L CA -0.179 54.770 54.840 0.183 0.000 0.817 134 L CB 1.764 43.858 42.059 0.059 0.000 1.272 134 L HN 0.515 nan 8.230 nan 0.000 0.421 135 K N 3.109 123.700 120.400 0.318 0.000 2.394 135 K HA 0.336 4.656 4.320 0.000 0.000 0.260 135 K C -0.571 176.179 176.600 0.250 0.000 0.967 135 K CA -0.729 55.712 56.287 0.258 0.000 0.855 135 K CB 1.022 33.608 32.500 0.144 0.000 1.101 135 K HN 0.475 nan 8.250 nan 0.000 0.433 136 K N 2.188 122.694 120.400 0.175 0.000 2.382 136 K HA 0.144 4.465 4.320 0.000 0.000 0.275 136 K C 0.092 176.641 176.600 -0.085 0.000 1.009 136 K CA 0.008 56.115 56.287 -0.299 0.000 0.970 136 K CB 0.750 33.018 32.500 -0.388 0.000 0.934 136 K HN 0.781 nan 8.250 nan 0.000 0.479 137 G N 1.323 110.005 108.800 -0.197 0.000 2.671 137 G HA2 0.317 4.277 3.960 0.000 0.000 0.275 137 G HA3 0.317 4.277 3.960 0.000 0.000 0.275 137 G C -0.997 173.730 174.900 -0.289 0.000 1.368 137 G CA -0.743 44.290 45.100 -0.111 0.000 1.044 137 G HN 0.463 nan 8.290 nan 0.000 0.543 138 V N 1.223 120.890 119.914 -0.413 0.000 2.387 138 V HA 0.181 4.302 4.120 0.000 0.000 0.260 138 V C 0.550 176.527 176.094 -0.195 0.000 1.054 138 V CA -0.287 61.812 62.300 -0.334 0.000 0.967 138 V CB 0.418 32.038 31.823 -0.340 0.000 1.036 138 V HN 0.658 nan 8.190 nan 0.000 0.481 139 T N 8.863 123.315 114.554 -0.169 0.000 2.738 139 T HA 0.079 4.430 4.350 0.000 0.000 0.277 139 T C -1.094 173.551 174.700 -0.091 0.000 0.981 139 T CA -0.414 61.611 62.100 -0.125 0.000 1.211 139 T CB 0.047 68.852 68.868 -0.105 0.000 0.932 139 T HN 0.664 nan 8.240 nan 0.000 0.522 140 P HA 0.000 nan 4.420 nan 0.000 0.216 140 P CA 0.000 63.068 63.100 -0.053 0.000 0.800 140 P CB 0.000 31.674 31.700 -0.044 0.000 0.726