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 2j8y_1_D DATA FIRST_RESID 2 DATA SEQUENCE PAPEAPTSTL PPERPLTNLQ QQIQQLVSRQ PNLTAGLYFF NLDSGASLNV DATA SEQUENCE GGDQVFPAAS TIKFPILVAF FKAVDEGRVT LQERLTMRPD LIAPEAGTLQ DATA SEQUENCE YQKPNSQYAA LEVAELMITI SDNTATNMII DRLGGAAELN QQFQEWGLEN DATA SEQUENCE TVINNPLPDM KGTNTTSPRD LATLMLKIGQ GEILSPRSRD RLLDIMRRTV DATA SEQUENCE TNTLLPAGLG KGATIAHKTG DIGIVVGDAG MVDMPNGQRY VAAMMVKRPY DATA SEQUENCE NDPRGSELIR QVSRMVYQAF EKL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.302 177.300 0.004 0.000 1.155 2 P CA 0.000 63.102 63.100 0.003 0.000 0.800 2 P CB 0.000 31.702 31.700 0.003 0.000 0.726 3 A N 1.843 124.665 122.820 0.003 0.000 2.386 3 A HA 0.596 4.917 4.320 0.002 0.000 0.246 3 A C -1.733 175.853 177.584 0.003 0.000 1.089 3 A CA -0.572 51.467 52.037 0.003 0.000 0.790 3 A CB -1.109 17.892 19.000 0.003 0.000 1.042 3 A HN 0.579 nan 8.150 nan 0.000 0.497 4 P HA 0.191 nan 4.420 nan 0.000 0.271 4 P C -0.193 177.108 177.300 0.003 0.000 1.216 4 P CA -0.091 63.011 63.100 0.003 0.000 0.771 4 P CB 0.901 32.602 31.700 0.003 0.000 0.864 5 E N 0.424 120.626 120.200 0.003 0.000 2.474 5 E HA 0.328 4.679 4.350 0.002 0.000 0.195 5 E C 0.204 176.804 176.600 0.001 0.000 1.039 5 E CA 0.002 56.403 56.400 0.002 0.000 0.881 5 E CB 0.641 30.342 29.700 0.002 0.000 0.970 5 E HN 0.624 nan 8.360 nan 0.000 0.486 6 A N 1.568 124.389 122.820 0.001 0.000 2.594 6 A HA 0.504 4.825 4.320 0.002 0.000 0.296 6 A C -2.625 174.959 177.584 0.001 0.000 1.056 6 A CA -1.146 50.892 52.037 0.001 0.000 0.693 6 A CB 0.598 19.598 19.000 -0.000 0.000 1.278 6 A HN -0.082 nan 8.150 nan 0.000 0.408 7 P HA 0.390 nan 4.420 nan 0.000 0.272 7 P C 0.373 177.674 177.300 0.001 0.000 1.223 7 P CA 0.181 63.282 63.100 0.001 0.000 0.784 7 P CB 0.420 32.121 31.700 0.002 0.000 0.923 8 T N -1.378 113.177 114.554 0.002 0.000 2.868 8 T HA 0.232 4.583 4.350 0.002 0.000 0.292 8 T C 0.303 175.004 174.700 0.001 0.000 1.028 8 T CA -0.631 61.469 62.100 0.001 0.000 1.059 8 T CB 0.156 69.025 68.868 0.002 0.000 0.991 8 T HN 0.257 nan 8.240 nan 0.000 0.531 9 S N 1.411 117.111 115.700 0.000 0.000 2.430 9 S HA 0.376 4.847 4.470 0.002 0.000 0.289 9 S C 0.307 174.910 174.600 0.005 0.000 1.143 9 S CA -0.562 57.640 58.200 0.003 0.000 1.067 9 S CB 0.743 63.944 63.200 0.001 0.000 0.964 9 S HN 0.860 nan 8.310 nan 0.000 0.485 10 T N 3.943 118.504 114.554 0.010 0.000 2.856 10 T HA 0.325 4.676 4.350 0.002 0.000 0.292 10 T C -0.044 174.672 174.700 0.027 0.000 0.980 10 T CA -0.557 61.552 62.100 0.016 0.000 1.091 10 T CB 0.071 68.950 68.868 0.018 0.000 0.936 10 T HN 0.356 nan 8.240 nan 0.000 0.503 11 L N 8.569 129.810 121.223 0.030 0.000 2.453 11 L HA 0.374 4.715 4.340 0.002 0.000 0.272 11 L C -1.705 175.221 176.870 0.093 0.000 1.182 11 L CA -1.319 53.558 54.840 0.061 0.000 0.858 11 L CB 0.256 42.330 42.059 0.025 0.000 1.120 11 L HN 0.526 nan 8.230 nan 0.000 0.474 12 P HA 0.242 nan 4.420 nan 0.000 0.272 12 P C -2.714 174.666 177.300 0.132 0.000 1.230 12 P CA -1.303 61.855 63.100 0.098 0.000 0.788 12 P CB -0.504 31.236 31.700 0.067 0.000 0.949 13 P HA 0.093 nan 4.420 nan 0.000 0.268 13 P C -0.018 177.337 177.300 0.092 0.000 1.205 13 P CA 0.165 63.318 63.100 0.090 0.000 0.771 13 P CB 0.380 32.109 31.700 0.049 0.000 0.858 14 E N 2.892 123.177 120.200 0.142 0.000 2.384 14 E HA 0.012 4.363 4.350 0.002 0.000 0.266 14 E C -0.286 176.308 176.600 -0.009 0.000 1.012 14 E CA -0.187 56.277 56.400 0.105 0.000 0.901 14 E CB 0.320 30.163 29.700 0.239 0.000 0.967 14 E HN 0.262 nan 8.360 nan 0.000 0.435 15 R N 5.574 126.006 120.500 -0.113 0.000 2.443 15 R HA 0.273 4.614 4.340 0.002 0.000 0.287 15 R C -2.474 173.764 176.300 -0.103 0.000 1.425 15 R CA -1.988 54.056 56.100 -0.093 0.000 1.300 15 R CB 1.238 31.475 30.300 -0.105 0.000 1.129 15 R HN 0.411 nan 8.270 nan 0.000 0.577 16 P HA -0.001 nan 4.420 nan 0.000 0.267 16 P C -0.235 177.031 177.300 -0.058 0.000 1.209 16 P CA 0.090 63.159 63.100 -0.052 0.000 0.763 16 P CB 0.643 32.337 31.700 -0.010 0.000 0.816 17 L N 3.497 124.675 121.223 -0.075 0.000 2.375 17 L HA 0.105 4.447 4.340 0.002 0.000 0.276 17 L C 1.774 178.601 176.870 -0.071 0.000 1.162 17 L CA -0.076 54.718 54.840 -0.077 0.000 0.991 17 L CB -0.392 41.606 42.059 -0.102 0.000 1.315 17 L HN 0.473 nan 8.230 nan 0.000 0.431 18 T N -2.118 112.406 114.554 -0.050 0.000 2.904 18 T HA -0.136 4.216 4.350 0.002 0.000 0.267 18 T C 1.339 176.014 174.700 -0.042 0.000 1.059 18 T CA 1.295 63.373 62.100 -0.037 0.000 1.137 18 T CB -0.105 68.749 68.868 -0.023 0.000 0.879 18 T HN 0.519 nan 8.240 nan 0.000 0.467 19 N N 0.638 119.308 118.700 -0.050 0.000 2.207 19 N HA 0.135 4.876 4.740 0.002 0.000 0.182 19 N C 1.660 177.130 175.510 -0.068 0.000 1.020 19 N CA 0.655 53.674 53.050 -0.051 0.000 0.858 19 N CB -0.228 38.230 38.487 -0.048 0.000 0.991 19 N HN 0.128 nan 8.380 nan 0.000 0.427 20 L N 1.614 122.782 121.223 -0.092 0.000 2.046 20 L HA -0.153 4.188 4.340 0.002 0.000 0.208 20 L C 2.272 179.073 176.870 -0.115 0.000 1.077 20 L CA 1.658 56.423 54.840 -0.125 0.000 0.747 20 L CB -0.575 41.374 42.059 -0.184 0.000 0.896 20 L HN 0.208 nan 8.230 nan 0.000 0.432 21 Q N -1.172 118.570 119.800 -0.096 0.000 2.124 21 Q HA -0.264 4.077 4.340 0.002 0.000 0.202 21 Q C 2.218 178.193 176.000 -0.041 0.000 0.977 21 Q CA 1.947 57.710 55.803 -0.067 0.000 0.850 21 Q CB -0.054 28.657 28.738 -0.045 0.000 0.901 21 Q HN 0.649 nan 8.270 nan 0.000 0.429 22 Q N -0.222 119.556 119.800 -0.038 0.000 2.119 22 Q HA -0.227 4.114 4.340 0.002 0.000 0.201 22 Q C 2.078 178.060 176.000 -0.030 0.000 0.972 22 Q CA 1.558 57.346 55.803 -0.025 0.000 0.847 22 Q CB -0.057 28.668 28.738 -0.022 0.000 0.903 22 Q HN 0.471 nan 8.270 nan 0.000 0.433 23 Q N 0.862 120.634 119.800 -0.046 0.000 2.079 23 Q HA -0.180 4.161 4.340 0.002 0.000 0.200 23 Q C 1.948 177.919 176.000 -0.050 0.000 0.974 23 Q CA 1.260 57.033 55.803 -0.049 0.000 0.840 23 Q CB -0.090 28.610 28.738 -0.064 0.000 0.898 23 Q HN 0.395 nan 8.270 nan 0.000 0.430 24 I N 0.697 121.229 120.570 -0.064 0.000 2.226 24 I HA -0.275 3.896 4.170 0.002 0.000 0.245 24 I C 2.648 178.753 176.117 -0.020 0.000 1.100 24 I CA 1.416 62.683 61.300 -0.056 0.000 1.374 24 I CB -0.291 37.659 38.000 -0.083 0.000 1.057 24 I HN 0.347 nan 8.210 nan 0.000 0.413 25 Q N 1.018 120.812 119.800 -0.010 0.000 2.135 25 Q HA -0.281 4.060 4.340 0.002 0.000 0.204 25 Q C 2.163 178.168 176.000 0.008 0.000 0.981 25 Q CA 1.816 57.626 55.803 0.011 0.000 0.856 25 Q CB -0.255 28.492 28.738 0.014 0.000 0.902 25 Q HN 0.452 nan 8.270 nan 0.000 0.425 26 Q N -0.746 119.053 119.800 -0.003 0.000 2.084 26 Q HA -0.171 4.170 4.340 0.002 0.000 0.202 26 Q C 2.019 178.018 176.000 -0.002 0.000 0.978 26 Q CA 1.429 57.231 55.803 -0.003 0.000 0.844 26 Q CB -0.190 28.542 28.738 -0.010 0.000 0.898 26 Q HN 0.481 nan 8.270 nan 0.000 0.426 27 L N 0.337 121.555 121.223 -0.008 0.000 2.012 27 L HA -0.193 4.148 4.340 0.002 0.000 0.210 27 L C 2.362 179.235 176.870 0.005 0.000 1.073 27 L CA 2.025 56.861 54.840 -0.007 0.000 0.748 27 L CB -0.671 41.377 42.059 -0.018 0.000 0.891 27 L HN 0.308 nan 8.230 nan 0.000 0.431 28 V N -4.251 115.671 119.914 0.014 0.000 2.283 28 V HA -0.147 3.974 4.120 0.002 0.000 0.243 28 V C 2.226 178.339 176.094 0.032 0.000 1.039 28 V CA 1.875 64.192 62.300 0.030 0.000 1.016 28 V CB -1.311 30.539 31.823 0.046 0.000 0.650 28 V HN 0.412 nan 8.190 nan 0.000 0.449 29 S N 1.081 116.798 115.700 0.029 0.000 2.547 29 S HA -0.046 4.425 4.470 0.002 0.000 0.235 29 S C 1.671 176.284 174.600 0.021 0.000 0.980 29 S CA 1.357 59.574 58.200 0.028 0.000 0.941 29 S CB -0.509 62.707 63.200 0.026 0.000 0.763 29 S HN 0.887 nan 8.310 nan 0.000 0.532 30 R N 0.704 121.214 120.500 0.016 0.000 2.552 30 R HA 0.215 4.556 4.340 0.002 0.000 0.314 30 R C -0.614 175.694 176.300 0.013 0.000 1.041 30 R CA -0.260 55.848 56.100 0.012 0.000 1.076 30 R CB 0.129 30.433 30.300 0.007 0.000 1.290 30 R HN 0.120 nan 8.270 nan 0.000 0.563 31 Q N 1.884 121.695 119.800 0.018 0.000 2.425 31 Q HA 0.362 4.703 4.340 0.002 0.000 0.254 31 Q C -2.509 173.505 176.000 0.023 0.000 1.032 31 Q CA -2.421 53.394 55.803 0.019 0.000 0.798 31 Q CB 1.607 30.358 28.738 0.022 0.000 1.210 31 Q HN 0.114 nan 8.270 nan 0.000 0.491 32 P HA -0.009 nan 4.420 nan 0.000 0.262 32 P C 0.129 177.445 177.300 0.027 0.000 1.182 32 P CA 0.419 63.532 63.100 0.022 0.000 0.761 32 P CB 0.464 32.175 31.700 0.018 0.000 0.795 33 N N -0.296 118.422 118.700 0.030 0.000 2.948 33 N HA -0.153 4.588 4.740 0.002 0.000 0.239 33 N C -0.669 174.867 175.510 0.044 0.000 0.954 33 N CA 0.825 53.896 53.050 0.035 0.000 0.941 33 N CB -1.493 37.014 38.487 0.033 0.000 1.101 33 N HN 0.386 nan 8.380 nan 0.000 0.579 34 L N 1.240 122.490 121.223 0.046 0.000 2.322 34 L HA 0.468 4.809 4.340 0.002 0.000 0.281 34 L C 0.168 177.085 176.870 0.079 0.000 1.014 34 L CA -0.321 54.556 54.840 0.060 0.000 0.815 34 L CB 1.980 44.069 42.059 0.050 0.000 1.247 34 L HN -0.149 nan 8.230 nan 0.000 0.421 35 T N 2.268 116.891 114.554 0.116 0.000 2.791 35 T HA 0.669 5.020 4.350 0.002 0.000 0.288 35 T C -0.219 174.647 174.700 0.277 0.000 0.999 35 T CA -0.483 61.712 62.100 0.158 0.000 0.952 35 T CB 1.689 70.629 68.868 0.120 0.000 0.938 35 T HN 0.668 nan 8.240 nan 0.000 0.444 36 A N 2.450 125.417 122.820 0.244 0.000 2.355 36 A HA 0.956 5.277 4.320 0.002 0.000 0.324 36 A C 0.109 177.872 177.584 0.298 0.000 1.117 36 A CA -0.859 51.304 52.037 0.210 0.000 0.785 36 A CB 1.522 20.582 19.000 0.100 0.000 1.254 36 A HN 0.976 nan 8.150 nan 0.000 0.453 37 G N 0.375 109.257 108.800 0.137 0.000 2.662 37 G HA2 0.713 4.674 3.960 0.002 0.000 0.302 37 G HA3 0.713 4.674 3.960 0.002 0.000 0.302 37 G C -1.097 173.811 174.900 0.013 0.000 1.389 37 G CA -0.399 44.808 45.100 0.178 0.000 0.998 37 G HN 1.620 nan 8.290 nan 0.000 0.502 38 L N -0.336 120.970 121.223 0.139 0.000 2.469 38 L HA 0.904 5.245 4.340 0.002 0.000 0.256 38 L C -1.682 175.361 176.870 0.289 0.000 1.006 38 L CA -1.438 53.504 54.840 0.171 0.000 0.832 38 L CB 2.298 44.527 42.059 0.283 0.000 1.421 38 L HN 0.508 nan 8.230 nan 0.000 0.410 39 Y N 1.264 121.604 120.300 0.067 0.000 2.399 39 Y HA 0.770 5.322 4.550 0.003 0.000 0.327 39 Y C -2.031 173.887 175.900 0.029 0.000 1.111 39 Y CA -0.725 57.454 58.100 0.131 0.000 1.047 39 Y CB 1.770 40.280 38.460 0.084 0.000 1.259 39 Y HN 0.590 nan 8.280 nan 0.000 0.434 40 F N 6.380 126.170 119.950 -0.266 0.000 2.551 40 F HA 0.643 5.171 4.527 0.002 0.000 0.316 40 F C -1.320 174.428 175.800 -0.087 0.000 1.089 40 F CA -1.095 56.883 58.000 -0.037 0.000 0.915 40 F CB 1.992 40.980 39.000 -0.021 0.000 1.186 40 F HN 0.370 nan 8.300 nan 0.000 0.456 41 F N 3.019 123.086 119.950 0.196 0.000 2.588 41 F HA 0.339 4.867 4.527 0.002 0.000 0.318 41 F C -0.847 175.026 175.800 0.120 0.000 1.155 41 F CA -0.820 57.252 58.000 0.119 0.000 0.967 41 F CB 1.208 40.299 39.000 0.151 0.000 1.236 41 F HN 0.391 nan 8.300 nan 0.000 0.455 42 N N 6.614 125.193 118.700 -0.201 0.000 2.406 42 N HA 0.201 4.942 4.740 0.002 0.000 0.251 42 N C 0.818 176.348 175.510 0.033 0.000 1.069 42 N CA 0.009 52.904 53.050 -0.257 0.000 0.947 42 N CB 1.053 39.048 38.487 -0.818 0.000 1.111 42 N HN 0.888 nan 8.380 nan 0.000 0.497 43 L N 2.050 123.381 121.223 0.181 0.000 2.362 43 L HA -0.077 4.264 4.340 0.002 0.000 0.219 43 L C 1.028 177.958 176.870 0.099 0.000 1.134 43 L CA 0.776 55.745 54.840 0.217 0.000 0.807 43 L CB 0.013 42.153 42.059 0.135 0.000 0.927 43 L HN 0.481 nan 8.230 nan 0.000 0.447 44 D N -1.271 119.127 120.400 -0.005 0.000 2.431 44 D HA -0.047 4.594 4.640 0.002 0.000 0.235 44 D C 2.237 178.494 176.300 -0.072 0.000 0.980 44 D CA 1.437 55.415 54.000 -0.036 0.000 0.912 44 D CB 0.274 41.040 40.800 -0.056 0.000 1.056 44 D HN 0.231 nan 8.370 nan 0.000 0.494 45 S N -0.605 115.000 115.700 -0.158 0.000 2.503 45 S HA 0.253 4.724 4.470 0.002 0.000 0.215 45 S C 1.783 176.268 174.600 -0.191 0.000 1.003 45 S CA 0.908 59.002 58.200 -0.176 0.000 0.910 45 S CB 0.580 63.633 63.200 -0.245 0.000 0.790 45 S HN 0.257 nan 8.310 nan 0.000 0.514 46 G N 1.333 109.985 108.800 -0.246 0.000 2.155 46 G HA2 -0.179 3.782 3.960 0.002 0.000 0.257 46 G HA3 -0.179 3.782 3.960 0.002 0.000 0.257 46 G C 0.323 174.834 174.900 -0.649 0.000 0.983 46 G CA 0.133 44.981 45.100 -0.420 0.000 0.676 46 G HN 1.395 nan 8.290 nan 0.000 0.528 47 A N -0.280 122.232 122.820 -0.514 0.000 2.520 47 A HA 0.629 4.950 4.320 0.002 0.000 0.245 47 A C 0.720 178.033 177.584 -0.451 0.000 1.072 47 A CA 1.315 53.143 52.037 -0.348 0.000 0.761 47 A CB 0.580 19.500 19.000 -0.134 0.000 1.004 47 A HN 1.262 nan 8.150 nan 0.000 0.499 48 S N 1.195 116.711 115.700 -0.306 0.000 2.536 48 S HA 0.776 5.247 4.470 0.002 0.000 0.298 48 S C -0.898 173.611 174.600 -0.151 0.000 1.083 48 S CA -0.515 57.522 58.200 -0.272 0.000 0.995 48 S CB 0.545 63.638 63.200 -0.178 0.000 1.058 48 S HN 0.600 nan 8.310 nan 0.000 0.488 49 L N 3.707 124.826 121.223 -0.173 0.000 2.464 49 L HA 0.576 4.917 4.340 0.002 0.000 0.266 49 L C -0.965 175.827 176.870 -0.130 0.000 0.965 49 L CA -0.755 54.012 54.840 -0.121 0.000 0.833 49 L CB 2.166 44.148 42.059 -0.128 0.000 1.296 49 L HN 0.516 nan 8.230 nan 0.000 0.405 50 N N 2.635 121.340 118.700 0.008 0.000 2.519 50 N HA 0.499 5.240 4.740 0.002 0.000 0.286 50 N C -1.825 173.774 175.510 0.148 0.000 1.079 50 N CA -0.240 52.909 53.050 0.165 0.000 0.878 50 N CB 2.252 40.912 38.487 0.288 0.000 1.375 50 N HN 0.243 nan 8.380 nan 0.000 0.514 51 V N 2.412 122.427 119.914 0.169 0.000 2.398 51 V HA 0.492 4.613 4.120 0.002 0.000 0.282 51 V C 1.068 177.263 176.094 0.169 0.000 1.014 51 V CA -0.254 62.127 62.300 0.135 0.000 0.838 51 V CB 1.029 32.909 31.823 0.096 0.000 1.018 51 V HN 0.876 nan 8.190 nan 0.000 0.432 52 G N 3.773 112.672 108.800 0.165 0.000 2.258 52 G HA2 -0.261 3.700 3.960 0.002 0.000 0.274 52 G HA3 -0.261 3.700 3.960 0.002 0.000 0.274 52 G C 1.068 176.118 174.900 0.250 0.000 1.021 52 G CA 0.717 45.935 45.100 0.196 0.000 0.798 52 G HN 1.210 nan 8.290 nan 0.000 0.507 53 G N -0.520 108.428 108.800 0.248 0.000 2.471 53 G HA2 0.028 3.989 3.960 0.002 0.000 0.219 53 G HA3 0.028 3.989 3.960 0.002 0.000 0.219 53 G C 1.109 176.116 174.900 0.178 0.000 1.125 53 G CA 1.210 46.468 45.100 0.264 0.000 0.775 53 G HN 0.538 nan 8.290 nan 0.000 0.548 54 D N 0.176 120.667 120.400 0.152 0.000 2.349 54 D HA -0.001 4.640 4.640 0.002 0.000 0.215 54 D C 1.309 177.672 176.300 0.105 0.000 1.016 54 D CA 0.103 54.160 54.000 0.094 0.000 0.870 54 D CB 0.221 41.063 40.800 0.070 0.000 0.917 54 D HN 0.562 nan 8.370 nan 0.000 0.524 55 Q N 0.939 120.832 119.800 0.155 0.000 2.340 55 Q HA 0.273 4.614 4.340 0.002 0.000 0.249 55 Q C -0.055 175.987 176.000 0.070 0.000 0.957 55 Q CA -0.343 55.496 55.803 0.060 0.000 0.882 55 Q CB 2.155 30.876 28.738 -0.029 0.000 1.235 55 Q HN -0.164 nan 8.270 nan 0.000 0.439 56 V N 3.643 123.518 119.914 -0.065 0.000 2.649 56 V HA 0.394 4.515 4.120 0.002 0.000 0.292 56 V C -1.135 174.848 176.094 -0.185 0.000 1.055 56 V CA -0.096 62.197 62.300 -0.010 0.000 1.023 56 V CB 0.188 32.005 31.823 -0.009 0.000 0.992 56 V HN 0.699 nan 8.190 nan 0.000 0.480 57 F N 5.450 125.412 119.950 0.019 0.000 2.588 57 F HA 0.582 5.110 4.527 0.002 0.000 0.314 57 F C -2.161 173.649 175.800 0.018 0.000 1.069 57 F CA -2.424 55.588 58.000 0.020 0.000 0.931 57 F CB 1.921 40.934 39.000 0.022 0.000 1.260 57 F HN 0.346 nan 8.300 nan 0.000 0.465 58 P HA 0.040 nan 4.420 nan 0.000 0.262 58 P C -0.119 177.264 177.300 0.138 0.000 1.182 58 P CA 0.381 63.561 63.100 0.133 0.000 0.761 58 P CB 0.750 32.514 31.700 0.107 0.000 0.795 59 A N 4.187 127.063 122.820 0.092 0.000 2.067 59 A HA 0.272 4.593 4.320 0.002 0.000 0.217 59 A C 1.273 178.883 177.584 0.043 0.000 1.156 59 A CA 1.354 53.429 52.037 0.063 0.000 0.683 59 A CB -1.111 17.912 19.000 0.039 0.000 0.808 59 A HN 0.713 nan 8.150 nan 0.000 0.455 60 A N -1.214 121.634 122.820 0.046 0.000 5.684 60 A HA -0.276 4.045 4.320 0.002 0.000 0.306 60 A C 1.558 179.159 177.584 0.027 0.000 1.885 60 A CA 1.539 53.596 52.037 0.033 0.000 0.721 60 A CB -1.840 17.173 19.000 0.022 0.000 1.295 60 A HN 0.963 nan 8.150 nan 0.000 0.386 61 S N 0.185 115.897 115.700 0.019 0.000 2.555 61 S HA 0.020 4.491 4.470 0.002 0.000 0.230 61 S C 1.923 176.538 174.600 0.025 0.000 0.978 61 S CA 1.760 59.970 58.200 0.018 0.000 0.934 61 S CB -0.729 62.475 63.200 0.007 0.000 0.766 61 S HN 1.566 nan 8.310 nan 0.000 0.533 62 T N 0.509 115.080 114.554 0.027 0.000 2.881 62 T HA -0.069 4.282 4.350 0.002 0.000 0.270 62 T C 1.638 176.376 174.700 0.063 0.000 1.068 62 T CA 0.718 62.846 62.100 0.047 0.000 1.131 62 T CB -0.565 68.323 68.868 0.033 0.000 0.871 62 T HN 0.280 nan 8.240 nan 0.000 0.479 63 I N 1.654 122.240 120.570 0.027 0.000 2.502 63 I HA -0.135 4.036 4.170 0.002 0.000 0.258 63 I C 2.162 178.292 176.117 0.020 0.000 1.172 63 I CA 1.230 62.527 61.300 -0.006 0.000 1.430 63 I CB -0.344 37.667 38.000 0.018 0.000 1.086 63 I HN 0.254 nan 8.210 nan 0.000 0.440 64 K N -0.758 119.676 120.400 0.057 0.000 2.283 64 K HA -0.186 4.135 4.320 0.002 0.000 0.202 64 K C 1.974 178.653 176.600 0.132 0.000 1.048 64 K CA 1.356 57.688 56.287 0.075 0.000 0.948 64 K CB -0.383 32.146 32.500 0.048 0.000 0.742 64 K HN 0.373 nan 8.250 nan 0.000 0.458 65 F N 2.640 122.587 119.950 -0.006 0.000 2.074 65 F HA -0.009 4.519 4.527 0.002 0.000 0.293 65 F C -1.289 174.531 175.800 0.034 0.000 1.116 65 F CA 0.194 58.195 58.000 0.001 0.000 1.212 65 F CB -1.326 37.654 39.000 -0.033 0.000 0.998 65 F HN -0.107 nan 8.300 nan 0.000 0.471 66 P HA -0.180 nan 4.420 nan 0.000 0.216 66 P C 2.106 179.457 177.300 0.085 0.000 1.150 66 P CA 2.145 64.969 63.100 -0.462 0.000 0.843 66 P CB -0.203 31.060 31.700 -0.729 0.000 0.787 67 I N -1.630 119.033 120.570 0.155 0.000 2.226 67 I HA -0.235 3.936 4.170 0.002 0.000 0.245 67 I C 2.232 178.495 176.117 0.243 0.000 1.100 67 I CA 1.097 62.559 61.300 0.269 0.000 1.374 67 I CB -0.660 37.450 38.000 0.183 0.000 1.057 67 I HN -0.075 nan 8.210 nan 0.000 0.413 68 L N 0.280 121.623 121.223 0.200 0.000 2.083 68 L HA -0.149 4.193 4.340 0.002 0.000 0.209 68 L C 2.391 179.508 176.870 0.412 0.000 1.083 68 L CA 1.623 56.628 54.840 0.274 0.000 0.752 68 L CB -0.315 41.920 42.059 0.294 0.000 0.899 68 L HN -0.012 nan 8.230 nan 0.000 0.433 69 V N -0.220 119.858 119.914 0.274 0.000 2.343 69 V HA -0.282 3.839 4.120 0.002 0.000 0.247 69 V C 2.721 179.059 176.094 0.408 0.000 1.051 69 V CA 1.614 64.052 62.300 0.230 0.000 1.036 69 V CB -1.383 30.339 31.823 -0.168 0.000 0.654 69 V HN 0.579 nan 8.190 nan 0.000 0.451 70 A N -0.651 122.485 122.820 0.526 0.000 1.969 70 A HA -0.170 4.151 4.320 0.002 0.000 0.218 70 A C 2.070 179.815 177.584 0.268 0.000 1.169 70 A CA 1.577 53.889 52.037 0.457 0.000 0.635 70 A CB -0.628 18.552 19.000 0.301 0.000 0.810 70 A HN 0.527 nan 8.150 nan 0.000 0.445 71 F N -0.288 119.721 119.950 0.100 0.000 2.075 71 F HA -0.153 4.375 4.527 0.001 0.000 0.297 71 F C 1.788 177.523 175.800 -0.109 0.000 1.113 71 F CA 1.820 59.777 58.000 -0.072 0.000 1.218 71 F CB -0.356 38.515 39.000 -0.216 0.000 0.984 71 F HN 0.207 nan 8.300 nan 0.000 0.472 72 F N 0.777 120.810 119.950 0.138 0.000 2.325 72 F HA -0.022 4.506 4.527 0.002 0.000 0.299 72 F C 2.407 178.198 175.800 -0.014 0.000 1.090 72 F CA 1.329 59.337 58.000 0.013 0.000 1.392 72 F CB -0.785 38.298 39.000 0.139 0.000 1.053 72 F HN -0.066 nan 8.300 nan 0.000 0.521 73 K N 0.640 121.170 120.400 0.216 0.000 2.063 73 K HA -0.177 4.144 4.320 0.002 0.000 0.208 73 K C 2.263 178.890 176.600 0.046 0.000 1.048 73 K CA 1.318 57.701 56.287 0.159 0.000 0.928 73 K CB -0.273 32.386 32.500 0.265 0.000 0.713 73 K HN 0.184 nan 8.250 nan 0.000 0.442 74 A N 0.447 123.243 122.820 -0.040 0.000 1.972 74 A HA -0.087 4.234 4.320 0.002 0.000 0.219 74 A C 2.189 179.670 177.584 -0.171 0.000 1.169 74 A CA 1.490 53.455 52.037 -0.121 0.000 0.635 74 A CB -0.464 18.430 19.000 -0.176 0.000 0.810 74 A HN 0.180 nan 8.150 nan 0.000 0.446 75 V N 0.480 120.244 119.914 -0.250 0.000 2.307 75 V HA -0.218 3.903 4.120 0.002 0.000 0.245 75 V C 2.186 178.251 176.094 -0.048 0.000 1.045 75 V CA 2.203 64.387 62.300 -0.194 0.000 1.024 75 V CB -0.799 30.882 31.823 -0.236 0.000 0.651 75 V HN 0.473 nan 8.190 nan 0.000 0.449 76 D N 0.241 120.648 120.400 0.012 0.000 2.133 76 D HA -0.185 4.457 4.640 0.002 0.000 0.195 76 D C 2.076 178.382 176.300 0.010 0.000 0.997 76 D CA 1.390 55.409 54.000 0.032 0.000 0.840 76 D CB -0.211 40.623 40.800 0.057 0.000 0.947 76 D HN 0.556 nan 8.370 nan 0.000 0.452 77 E N -0.540 119.659 120.200 -0.001 0.000 2.511 77 E HA 0.165 4.516 4.350 0.002 0.000 0.196 77 E C 1.146 177.734 176.600 -0.021 0.000 1.066 77 E CA 0.324 56.720 56.400 -0.007 0.000 0.871 77 E CB 0.180 29.877 29.700 -0.005 0.000 0.863 77 E HN 0.305 nan 8.360 nan 0.000 0.520 78 G N 1.819 110.600 108.800 -0.031 0.000 2.155 78 G HA2 -0.372 3.589 3.960 0.002 0.000 0.257 78 G HA3 -0.372 3.589 3.960 0.002 0.000 0.257 78 G C 0.923 175.795 174.900 -0.045 0.000 0.983 78 G CA 0.664 45.743 45.100 -0.034 0.000 0.676 78 G HN 0.290 nan 8.290 nan 0.000 0.528 79 R N -0.785 119.678 120.500 -0.061 0.000 2.173 79 R HA 0.418 4.759 4.340 0.002 0.000 0.208 79 R C 1.271 177.523 176.300 -0.081 0.000 1.035 79 R CA 1.166 57.229 56.100 -0.062 0.000 1.004 79 R CB 0.484 30.748 30.300 -0.061 0.000 0.917 79 R HN 0.902 nan 8.270 nan 0.000 0.462 80 V N -1.132 118.705 119.914 -0.127 0.000 2.962 80 V HA 0.636 4.757 4.120 0.002 0.000 0.313 80 V C -0.494 175.509 176.094 -0.151 0.000 1.099 80 V CA -0.761 61.451 62.300 -0.147 0.000 0.971 80 V CB 2.138 33.821 31.823 -0.234 0.000 1.028 80 V HN 0.169 nan 8.190 nan 0.000 0.430 81 T N 1.467 115.966 114.554 -0.090 0.000 2.912 81 T HA 0.579 4.930 4.350 0.002 0.000 0.288 81 T C 0.770 175.466 174.700 -0.006 0.000 1.030 81 T CA -0.677 61.392 62.100 -0.051 0.000 1.020 81 T CB 1.635 70.495 68.868 -0.014 0.000 1.056 81 T HN 0.703 nan 8.240 nan 0.000 0.480 82 L N 0.496 121.740 121.223 0.035 0.000 2.291 82 L HA -0.013 4.328 4.340 0.002 0.000 0.214 82 L C 2.265 179.203 176.870 0.113 0.000 1.120 82 L CA 0.969 55.881 54.840 0.121 0.000 0.799 82 L CB -0.348 41.796 42.059 0.142 0.000 0.925 82 L HN 0.684 nan 8.230 nan 0.000 0.446 83 Q N -0.508 119.336 119.800 0.074 0.000 2.319 83 Q HA 0.028 4.370 4.340 0.002 0.000 0.209 83 Q C 0.304 176.335 176.000 0.052 0.000 0.884 83 Q CA -0.080 55.759 55.803 0.061 0.000 0.938 83 Q CB 0.270 29.035 28.738 0.045 0.000 1.098 83 Q HN 0.490 nan 8.270 nan 0.000 0.517 84 E N 0.867 121.098 120.200 0.051 0.000 2.404 84 E HA 0.133 4.485 4.350 0.002 0.000 0.261 84 E C -0.397 176.234 176.600 0.052 0.000 1.074 84 E CA -0.428 55.996 56.400 0.041 0.000 0.917 84 E CB 0.685 30.403 29.700 0.030 0.000 0.965 84 E HN -0.144 nan 8.360 nan 0.000 0.433 85 R N 2.581 123.102 120.500 0.035 0.000 2.234 85 R HA 0.331 4.673 4.340 0.002 0.000 0.324 85 R C -0.417 175.910 176.300 0.046 0.000 1.054 85 R CA -0.426 55.693 56.100 0.032 0.000 0.912 85 R CB 0.377 30.679 30.300 0.003 0.000 1.030 85 R HN 0.558 nan 8.270 nan 0.000 0.455 86 L N 2.029 123.297 121.223 0.075 0.000 2.325 86 L HA 0.450 4.791 4.340 0.002 0.000 0.278 86 L C 0.326 177.260 176.870 0.107 0.000 1.023 86 L CA -0.642 54.251 54.840 0.088 0.000 0.811 86 L CB 1.924 44.044 42.059 0.103 0.000 1.249 86 L HN 0.405 nan 8.230 nan 0.000 0.431 87 T N 3.215 117.818 114.554 0.081 0.000 2.770 87 T HA 0.295 4.646 4.350 0.002 0.000 0.283 87 T C 0.111 174.868 174.700 0.095 0.000 0.988 87 T CA -0.351 61.795 62.100 0.075 0.000 0.957 87 T CB 1.273 70.162 68.868 0.035 0.000 0.930 87 T HN 0.502 nan 8.240 nan 0.000 0.443 88 M N 5.214 124.901 119.600 0.145 0.000 3.042 88 M HA 0.163 4.644 4.480 0.002 0.000 0.283 88 M C 0.176 176.513 176.300 0.061 0.000 1.473 88 M CA -0.226 55.141 55.300 0.112 0.000 1.583 88 M CB -0.340 32.364 32.600 0.174 0.000 1.221 88 M HN 0.391 nan 8.290 nan 0.000 0.518 89 R N 3.360 123.882 120.500 0.037 0.000 2.594 89 R HA 0.167 4.508 4.340 0.002 0.000 0.272 89 R C -1.820 174.486 176.300 0.011 0.000 1.074 89 R CA -1.520 54.593 56.100 0.021 0.000 1.105 89 R CB -0.202 30.107 30.300 0.015 0.000 1.008 89 R HN 0.366 nan 8.270 nan 0.000 0.472 90 P HA -0.262 nan 4.420 nan 0.000 0.216 90 P C 0.643 177.940 177.300 -0.005 0.000 1.154 90 P CA 1.596 64.696 63.100 -0.001 0.000 0.865 90 P CB -0.010 31.690 31.700 0.001 0.000 0.789 91 D N -0.807 119.591 120.400 -0.003 0.000 2.350 91 D HA -0.112 4.529 4.640 0.002 0.000 0.216 91 D C 1.457 177.752 176.300 -0.008 0.000 0.968 91 D CA 0.839 54.836 54.000 -0.005 0.000 0.894 91 D CB -0.450 40.348 40.800 -0.003 0.000 0.909 91 D HN 0.269 nan 8.370 nan 0.000 0.520 92 L N 0.224 121.442 121.223 -0.009 0.000 2.590 92 L HA 0.263 4.604 4.340 0.002 0.000 0.227 92 L C 1.121 177.975 176.870 -0.027 0.000 1.099 92 L CA -0.197 54.635 54.840 -0.013 0.000 0.872 92 L CB 0.357 42.412 42.059 -0.008 0.000 1.088 92 L HN -0.119 nan 8.230 nan 0.000 0.479 93 I N 1.292 121.844 120.570 -0.031 0.000 2.533 93 I HA 0.229 4.400 4.170 0.002 0.000 0.284 93 I C 0.401 176.484 176.117 -0.057 0.000 1.109 93 I CA 0.024 61.292 61.300 -0.053 0.000 1.412 93 I CB 0.768 38.736 38.000 -0.054 0.000 1.396 93 I HN 0.028 nan 8.210 nan 0.000 0.543 94 A N 9.232 132.008 122.820 -0.073 0.000 2.423 94 A HA 0.901 5.222 4.320 0.002 0.000 0.304 94 A C -2.547 174.984 177.584 -0.088 0.000 1.104 94 A CA -1.402 50.597 52.037 -0.063 0.000 0.757 94 A CB 1.699 20.673 19.000 -0.043 0.000 1.313 94 A HN 0.465 nan 8.150 nan 0.000 0.423 95 P HA 0.452 nan 4.420 nan 0.000 0.312 95 P C -0.370 176.906 177.300 -0.039 0.000 1.308 95 P CA 0.206 63.267 63.100 -0.065 0.000 0.743 95 P CB 0.416 32.099 31.700 -0.028 0.000 1.364 96 E N -2.589 117.608 120.200 -0.005 0.000 3.148 96 E HA -0.233 4.118 4.350 0.002 0.000 0.288 96 E C 0.345 176.958 176.600 0.021 0.000 1.422 96 E CA 1.392 57.804 56.400 0.020 0.000 1.799 96 E CB -2.412 27.300 29.700 0.019 0.000 1.952 96 E HN 0.740 nan 8.360 nan 0.000 0.525 97 A N 1.535 124.363 122.820 0.014 0.000 2.567 97 A HA 0.428 4.749 4.320 0.002 0.000 0.240 97 A C 0.898 178.479 177.584 -0.005 0.000 1.053 97 A CA 1.869 53.913 52.037 0.011 0.000 0.755 97 A CB -0.445 18.556 19.000 0.001 0.000 0.978 97 A HN 1.619 nan 8.150 nan 0.000 0.507 98 G N 0.661 109.470 108.800 0.014 0.000 2.362 98 G HA2 0.370 4.331 3.960 0.002 0.000 0.656 98 G HA3 0.370 4.331 3.960 0.002 0.000 0.656 98 G C 0.098 175.028 174.900 0.050 0.000 1.376 98 G CA 0.469 45.566 45.100 -0.006 0.000 0.971 98 G HN 1.865 nan 8.290 nan 0.000 0.636 99 T N -1.331 113.239 114.554 0.027 0.000 2.959 99 T HA 0.294 4.646 4.350 0.002 0.000 0.254 99 T C 2.374 177.098 174.700 0.040 0.000 1.003 99 T CA 0.878 63.046 62.100 0.112 0.000 0.950 99 T CB -0.045 68.866 68.868 0.071 0.000 1.090 99 T HN 0.493 nan 8.240 nan 0.000 0.503 100 L N 1.790 122.951 121.223 -0.104 0.000 2.042 100 L HA -0.168 4.173 4.340 0.002 0.000 0.210 100 L C 3.160 179.948 176.870 -0.136 0.000 1.076 100 L CA 2.110 56.834 54.840 -0.192 0.000 0.749 100 L CB -0.857 41.006 42.059 -0.327 0.000 0.893 100 L HN 0.477 nan 8.230 nan 0.000 0.432 101 Q N -0.113 119.549 119.800 -0.229 0.000 2.268 101 Q HA -0.250 4.091 4.340 0.002 0.000 0.210 101 Q C 1.103 176.865 176.000 -0.395 0.000 0.988 101 Q CA 1.983 57.570 55.803 -0.361 0.000 0.883 101 Q CB -0.582 27.834 28.738 -0.536 0.000 0.911 101 Q HN 0.541 nan 8.270 nan 0.000 0.430 102 Y N 1.216 121.516 120.300 -0.000 0.000 2.532 102 Y HA 0.258 4.810 4.550 0.003 0.000 0.283 102 Y C 0.510 176.429 175.900 0.031 0.000 1.181 102 Y CA -0.391 57.717 58.100 0.013 0.000 1.256 102 Y CB 0.270 38.735 38.460 0.008 0.000 1.112 102 Y HN 0.096 nan 8.280 nan 0.000 0.521 103 Q N 0.367 120.250 119.800 0.138 0.000 2.195 103 Q HA 0.261 4.602 4.340 0.002 0.000 0.250 103 Q C -0.375 175.691 176.000 0.110 0.000 0.988 103 Q CA -1.069 54.822 55.803 0.146 0.000 0.911 103 Q CB 1.646 30.517 28.738 0.222 0.000 1.258 103 Q HN 0.147 nan 8.270 nan 0.000 0.475 104 K N 1.755 122.213 120.400 0.096 0.000 2.412 104 K HA 0.166 4.487 4.320 0.002 0.000 0.281 104 K C -2.225 174.414 176.600 0.064 0.000 1.027 104 K CA -1.370 54.955 56.287 0.064 0.000 0.989 104 K CB 0.170 32.695 32.500 0.042 0.000 0.935 104 K HN 0.208 nan 8.250 nan 0.000 0.475 105 P HA -0.034 nan 4.420 nan 0.000 0.268 105 P C -0.723 176.599 177.300 0.037 0.000 1.208 105 P CA 0.195 63.320 63.100 0.042 0.000 0.777 105 P CB 0.378 32.092 31.700 0.023 0.000 0.875 106 N N -2.203 116.522 118.700 0.042 0.000 2.753 106 N HA -0.144 4.597 4.740 0.002 0.000 0.251 106 N C -0.311 175.205 175.510 0.010 0.000 1.097 106 N CA 1.225 54.292 53.050 0.028 0.000 0.786 106 N CB -1.845 36.649 38.487 0.012 0.000 1.137 106 N HN 0.602 nan 8.380 nan 0.000 0.566 107 S N -0.245 115.469 115.700 0.023 0.000 2.585 107 S HA 0.399 4.870 4.470 0.002 0.000 0.273 107 S C 0.285 174.783 174.600 -0.169 0.000 1.339 107 S CA -0.387 57.765 58.200 -0.079 0.000 1.028 107 S CB 1.989 65.156 63.200 -0.055 0.000 0.906 107 S HN 0.194 nan 8.310 nan 0.000 0.528 108 Q N 0.509 120.069 119.800 -0.400 0.000 2.301 108 Q HA 0.584 4.925 4.340 0.002 0.000 0.267 108 Q C -1.690 173.868 176.000 -0.736 0.000 1.035 108 Q CA -0.628 54.969 55.803 -0.344 0.000 0.856 108 Q CB 1.742 30.387 28.738 -0.155 0.000 1.337 108 Q HN 0.787 nan 8.270 nan 0.000 0.450 109 Y N -0.680 119.622 120.300 0.004 0.000 2.504 109 Y HA 0.507 5.058 4.550 0.002 0.000 0.344 109 Y C -0.286 175.620 175.900 0.010 0.000 1.023 109 Y CA -1.182 56.920 58.100 0.004 0.000 1.020 109 Y CB 1.697 40.154 38.460 -0.004 0.000 1.282 109 Y HN 0.721 nan 8.280 nan 0.000 0.454 110 A N 1.299 124.204 122.820 0.142 0.000 2.540 110 A HA 0.434 4.755 4.320 0.002 0.000 0.239 110 A C 1.354 179.006 177.584 0.114 0.000 1.061 110 A CA 0.407 52.508 52.037 0.106 0.000 0.758 110 A CB -0.038 19.014 19.000 0.087 0.000 0.991 110 A HN 1.143 nan 8.150 nan 0.000 0.502 111 A N 2.239 125.132 122.820 0.122 0.000 1.917 111 A HA -0.129 4.192 4.320 0.002 0.000 0.219 111 A C 1.964 179.585 177.584 0.062 0.000 1.182 111 A CA 1.975 54.100 52.037 0.146 0.000 0.633 111 A CB -0.582 18.587 19.000 0.282 0.000 0.819 111 A HN 1.166 nan 8.150 nan 0.000 0.448 112 L N 0.099 121.397 121.223 0.125 0.000 1.994 112 L HA -0.170 4.171 4.340 0.002 0.000 0.208 112 L C 2.300 179.156 176.870 -0.024 0.000 1.071 112 L CA 2.608 57.486 54.840 0.063 0.000 0.745 112 L CB -0.913 41.234 42.059 0.146 0.000 0.892 112 L HN 0.606 nan 8.230 nan 0.000 0.431 113 E N -0.914 119.299 120.200 0.022 0.000 2.097 113 E HA -0.230 4.121 4.350 0.002 0.000 0.196 113 E C 2.058 178.620 176.600 -0.062 0.000 1.000 113 E CA 2.006 58.411 56.400 0.008 0.000 0.804 113 E CB -0.012 29.730 29.700 0.069 0.000 0.740 113 E HN 0.427 nan 8.360 nan 0.000 0.454 114 V N 1.011 120.873 119.914 -0.086 0.000 2.270 114 V HA -0.257 3.864 4.120 0.002 0.000 0.245 114 V C 2.490 178.444 176.094 -0.232 0.000 1.043 114 V CA 1.824 64.032 62.300 -0.153 0.000 1.014 114 V CB -0.875 30.878 31.823 -0.116 0.000 0.645 114 V HN 0.402 nan 8.190 nan 0.000 0.447 115 A N -0.485 122.098 122.820 -0.395 0.000 1.940 115 A HA -0.277 4.044 4.320 0.002 0.000 0.219 115 A C 2.165 179.602 177.584 -0.245 0.000 1.176 115 A CA 2.096 53.816 52.037 -0.528 0.000 0.631 115 A CB -0.502 17.785 19.000 -1.189 0.000 0.814 115 A HN 0.654 nan 8.150 nan 0.000 0.446 116 E N -0.367 119.744 120.200 -0.149 0.000 2.072 116 E HA -0.126 4.226 4.350 0.002 0.000 0.191 116 E C 1.964 178.525 176.600 -0.065 0.000 0.985 116 E CA 1.124 57.489 56.400 -0.057 0.000 0.801 116 E CB -0.261 29.429 29.700 -0.015 0.000 0.750 116 E HN 0.637 nan 8.360 nan 0.000 0.452 117 L N 0.597 121.769 121.223 -0.086 0.000 2.093 117 L HA -0.162 4.179 4.340 0.002 0.000 0.208 117 L C 2.690 179.510 176.870 -0.083 0.000 1.085 117 L CA 0.790 55.580 54.840 -0.084 0.000 0.755 117 L CB -0.310 41.681 42.059 -0.113 0.000 0.904 117 L HN 0.257 nan 8.230 nan 0.000 0.435 118 M N -0.397 119.142 119.600 -0.101 0.000 2.143 118 M HA -0.283 4.198 4.480 0.002 0.000 0.258 118 M C 1.995 178.262 176.300 -0.054 0.000 1.071 118 M CA 1.908 57.159 55.300 -0.081 0.000 1.088 118 M CB 0.095 32.635 32.600 -0.101 0.000 1.360 118 M HN 0.164 nan 8.290 nan 0.000 0.404 119 I N -0.694 119.845 120.570 -0.051 0.000 2.729 119 I HA -0.111 4.060 4.170 0.002 0.000 0.256 119 I C 2.574 178.655 176.117 -0.060 0.000 1.115 119 I CA 1.680 62.956 61.300 -0.041 0.000 1.446 119 I CB -1.551 36.439 38.000 -0.017 0.000 1.176 119 I HN 0.419 nan 8.210 nan 0.000 0.446 120 T N 0.593 115.115 114.554 -0.053 0.000 2.777 120 T HA -0.098 4.253 4.350 0.002 0.000 0.266 120 T C 1.576 176.248 174.700 -0.046 0.000 1.040 120 T CA 1.365 63.434 62.100 -0.052 0.000 1.141 120 T CB -0.586 68.261 68.868 -0.035 0.000 0.868 120 T HN 0.489 nan 8.240 nan 0.000 0.444 121 I N -3.016 117.530 120.570 -0.039 0.000 4.154 121 I HA 0.554 4.726 4.170 0.002 0.000 0.334 121 I C 0.767 176.868 176.117 -0.028 0.000 1.371 121 I CA -0.447 60.837 61.300 -0.028 0.000 1.110 121 I CB 0.320 38.309 38.000 -0.018 0.000 1.085 121 I HN 0.167 nan 8.210 nan 0.000 0.398 122 S N 2.398 118.076 115.700 -0.036 0.000 3.749 122 S HA -0.200 4.271 4.470 0.002 0.000 0.348 122 S C 0.264 174.845 174.600 -0.031 0.000 1.045 122 S CA 0.770 58.952 58.200 -0.031 0.000 1.051 122 S CB -1.762 61.425 63.200 -0.022 0.000 0.898 122 S HN 0.804 nan 8.310 nan 0.000 0.472 123 D N 1.038 121.411 120.400 -0.045 0.000 2.389 123 D HA 0.074 4.715 4.640 0.002 0.000 0.263 123 D C 1.373 177.638 176.300 -0.059 0.000 1.255 123 D CA -0.064 53.902 54.000 -0.058 0.000 0.914 123 D CB 0.293 41.043 40.800 -0.084 0.000 1.116 123 D HN 0.437 nan 8.370 nan 0.000 0.502 124 N N 2.399 121.069 118.700 -0.051 0.000 2.142 124 N HA -0.118 4.623 4.740 0.002 0.000 0.186 124 N C 1.556 177.033 175.510 -0.055 0.000 1.023 124 N CA 1.014 54.038 53.050 -0.043 0.000 0.852 124 N CB -0.105 38.363 38.487 -0.032 0.000 0.998 124 N HN 0.442 nan 8.380 nan 0.000 0.424 125 T N 1.602 116.110 114.554 -0.078 0.000 2.684 125 T HA -0.102 4.249 4.350 0.002 0.000 0.267 125 T C 2.062 176.711 174.700 -0.085 0.000 1.036 125 T CA 1.481 63.530 62.100 -0.084 0.000 1.148 125 T CB -0.410 68.391 68.868 -0.113 0.000 0.863 125 T HN 0.331 nan 8.240 nan 0.000 0.436 126 A N 1.539 124.293 122.820 -0.109 0.000 1.892 126 A HA -0.214 4.107 4.320 0.002 0.000 0.218 126 A C 2.559 180.091 177.584 -0.087 0.000 1.188 126 A CA 2.462 54.428 52.037 -0.118 0.000 0.631 126 A CB -1.478 17.439 19.000 -0.138 0.000 0.822 126 A HN 0.523 nan 8.150 nan 0.000 0.447 127 T N 0.810 115.325 114.554 -0.065 0.000 2.684 127 T HA -0.172 4.179 4.350 0.002 0.000 0.267 127 T C 1.805 176.493 174.700 -0.021 0.000 1.036 127 T CA 1.526 63.604 62.100 -0.037 0.000 1.148 127 T CB -0.503 68.354 68.868 -0.018 0.000 0.863 127 T HN 0.542 nan 8.240 nan 0.000 0.436 128 N N 1.095 119.782 118.700 -0.022 0.000 2.166 128 N HA 0.011 4.752 4.740 0.002 0.000 0.186 128 N C 1.891 177.395 175.510 -0.010 0.000 1.019 128 N CA 1.070 54.113 53.050 -0.012 0.000 0.856 128 N CB -0.410 38.068 38.487 -0.016 0.000 0.993 128 N HN 0.425 nan 8.380 nan 0.000 0.426 129 M N 0.229 119.817 119.600 -0.020 0.000 2.080 129 M HA -0.117 4.365 4.480 0.002 0.000 0.260 129 M C 1.693 177.994 176.300 0.001 0.000 1.068 129 M CA 1.151 56.445 55.300 -0.009 0.000 1.109 129 M CB -0.163 32.426 32.600 -0.019 0.000 1.342 129 M HN 0.038 nan 8.290 nan 0.000 0.405 130 I N 0.439 121.000 120.570 -0.015 0.000 2.179 130 I HA -0.256 3.916 4.170 0.002 0.000 0.242 130 I C 2.370 178.512 176.117 0.042 0.000 1.088 130 I CA 1.805 63.111 61.300 0.011 0.000 1.357 130 I CB -1.134 36.839 38.000 -0.046 0.000 1.051 130 I HN 0.318 nan 8.210 nan 0.000 0.409 131 I N 0.929 121.515 120.570 0.028 0.000 2.208 131 I HA -0.343 3.828 4.170 0.002 0.000 0.245 131 I C 2.330 178.452 176.117 0.009 0.000 1.097 131 I CA 1.946 63.260 61.300 0.025 0.000 1.363 131 I CB -0.432 37.583 38.000 0.023 0.000 1.051 131 I HN 0.261 nan 8.210 nan 0.000 0.413 132 D N 0.693 121.099 120.400 0.009 0.000 2.097 132 D HA -0.266 4.375 4.640 0.002 0.000 0.195 132 D C 2.274 178.578 176.300 0.008 0.000 0.989 132 D CA 1.287 55.289 54.000 0.004 0.000 0.827 132 D CB 0.017 40.820 40.800 0.005 0.000 0.966 132 D HN -0.040 nan 8.370 nan 0.000 0.456 133 R N 0.121 120.635 120.500 0.024 0.000 2.115 133 R HA 0.063 4.404 4.340 0.002 0.000 0.230 133 R C 1.752 178.066 176.300 0.023 0.000 1.111 133 R CA 1.073 57.193 56.100 0.033 0.000 0.976 133 R CB -0.560 29.779 30.300 0.065 0.000 0.870 133 R HN 0.333 nan 8.270 nan 0.000 0.445 134 L N -0.814 120.424 121.223 0.026 0.000 2.612 134 L HA 0.283 4.624 4.340 0.002 0.000 0.230 134 L C 0.908 177.754 176.870 -0.039 0.000 1.140 134 L CA 0.493 55.333 54.840 -0.000 0.000 0.896 134 L CB 0.093 42.166 42.059 0.024 0.000 1.065 134 L HN 0.578 nan 8.230 nan 0.000 0.447 135 G N -0.730 108.050 108.800 -0.034 0.000 2.163 135 G HA2 -0.012 3.950 3.960 0.002 0.000 0.213 135 G HA3 -0.012 3.950 3.960 0.002 0.000 0.213 135 G C 0.518 175.385 174.900 -0.056 0.000 0.991 135 G CA -0.249 44.822 45.100 -0.049 0.000 0.653 135 G HN 0.814 nan 8.290 nan 0.000 0.518 136 G N -1.489 107.282 108.800 -0.049 0.000 2.663 136 G HA2 0.415 4.376 3.960 0.002 0.000 0.686 136 G HA3 0.415 4.376 3.960 0.002 0.000 0.686 136 G C 1.047 175.905 174.900 -0.070 0.000 1.288 136 G CA 0.759 45.831 45.100 -0.047 0.000 0.836 136 G HN 1.853 nan 8.290 nan 0.000 0.584 137 A N 0.227 123.017 122.820 -0.050 0.000 1.892 137 A HA 0.168 4.489 4.320 0.002 0.000 0.218 137 A C 3.031 180.555 177.584 -0.100 0.000 1.188 137 A CA 3.941 55.945 52.037 -0.054 0.000 0.631 137 A CB -1.048 17.943 19.000 -0.014 0.000 0.822 137 A HN 2.574 nan 8.150 nan 0.000 0.447 138 A N -0.537 122.231 122.820 -0.086 0.000 1.908 138 A HA -0.183 4.138 4.320 0.002 0.000 0.218 138 A C 1.994 179.486 177.584 -0.153 0.000 1.181 138 A CA 2.290 54.267 52.037 -0.099 0.000 0.627 138 A CB -0.502 18.455 19.000 -0.072 0.000 0.818 138 A HN 0.602 nan 8.150 nan 0.000 0.445 139 E N 0.178 120.281 120.200 -0.162 0.000 2.047 139 E HA -0.105 4.246 4.350 0.002 0.000 0.191 139 E C 1.837 178.235 176.600 -0.335 0.000 0.987 139 E CA 1.281 57.559 56.400 -0.203 0.000 0.799 139 E CB -0.423 29.183 29.700 -0.155 0.000 0.752 139 E HN 0.575 nan 8.360 nan 0.000 0.449 140 L N 0.613 121.596 121.223 -0.400 0.000 2.083 140 L HA -0.166 4.175 4.340 0.002 0.000 0.209 140 L C 2.092 178.278 176.870 -1.141 0.000 1.083 140 L CA 1.061 55.438 54.840 -0.771 0.000 0.752 140 L CB -0.545 41.150 42.059 -0.607 0.000 0.899 140 L HN 0.193 nan 8.230 nan 0.000 0.433 141 N N -0.222 118.125 118.700 -0.588 0.000 2.120 141 N HA -0.229 4.512 4.740 0.002 0.000 0.188 141 N C 1.872 177.210 175.510 -0.288 0.000 1.024 141 N CA 1.066 53.916 53.050 -0.333 0.000 0.852 141 N CB -0.249 38.174 38.487 -0.107 0.000 1.003 141 N HN 0.264 nan 8.380 nan 0.000 0.424 142 Q N 1.171 120.795 119.800 -0.294 0.000 2.124 142 Q HA -0.145 4.196 4.340 0.002 0.000 0.202 142 Q C 1.953 177.752 176.000 -0.335 0.000 0.977 142 Q CA 1.487 57.146 55.803 -0.241 0.000 0.850 142 Q CB -0.343 28.275 28.738 -0.200 0.000 0.901 142 Q HN 0.283 nan 8.270 nan 0.000 0.429 143 Q N -0.798 118.681 119.800 -0.535 0.000 2.084 143 Q HA -0.112 4.229 4.340 0.002 0.000 0.202 143 Q C 1.545 177.086 176.000 -0.765 0.000 0.978 143 Q CA 1.719 57.059 55.803 -0.772 0.000 0.844 143 Q CB -0.440 27.723 28.738 -0.958 0.000 0.898 143 Q HN 0.425 nan 8.270 nan 0.000 0.426 144 F N 0.594 120.281 119.950 -0.439 0.000 2.095 144 F HA -0.182 4.345 4.527 -0.001 0.000 0.298 144 F C 2.341 178.098 175.800 -0.072 0.000 1.104 144 F CA 1.160 59.069 58.000 -0.152 0.000 1.232 144 F CB -1.177 37.801 39.000 -0.035 0.000 0.987 144 F HN 0.181 nan 8.300 nan 0.000 0.475 145 Q N 0.671 120.506 119.800 0.058 0.000 2.061 145 Q HA -0.211 4.130 4.340 0.002 0.000 0.204 145 Q C 2.145 178.149 176.000 0.007 0.000 0.984 145 Q CA 1.632 57.452 55.803 0.029 0.000 0.846 145 Q CB -0.726 28.003 28.738 -0.015 0.000 0.902 145 Q HN 0.553 nan 8.270 nan 0.000 0.421 146 E N -0.792 119.353 120.200 -0.091 0.000 2.160 146 E HA -0.175 4.176 4.350 0.002 0.000 0.195 146 E C 1.491 178.132 176.600 0.068 0.000 0.991 146 E CA 0.615 56.967 56.400 -0.080 0.000 0.810 146 E CB -0.065 29.513 29.700 -0.204 0.000 0.742 146 E HN 0.426 nan 8.360 nan 0.000 0.466 147 W N 0.000 121.326 121.300 0.042 0.000 3.077 147 W HA 0.177 4.839 4.660 0.003 0.000 0.245 147 W C 1.317 177.845 176.519 0.014 0.000 1.316 147 W CA 1.089 58.454 57.345 0.032 0.000 1.537 147 W CB -0.181 29.310 29.460 0.051 0.000 1.131 147 W HN 0.209 nan 8.180 nan 0.000 0.695 148 G N 0.345 109.272 108.800 0.211 0.000 2.141 148 G HA2 -0.277 3.684 3.960 0.002 0.000 0.242 148 G HA3 -0.277 3.684 3.960 0.002 0.000 0.242 148 G C 0.095 175.055 174.900 0.099 0.000 0.982 148 G CA -0.287 44.884 45.100 0.119 0.000 0.662 148 G HN 0.160 nan 8.290 nan 0.000 0.527 149 L N 1.184 122.494 121.223 0.144 0.000 2.395 149 L HA 0.256 4.597 4.340 0.002 0.000 0.268 149 L C 1.659 178.578 176.870 0.081 0.000 1.223 149 L CA -0.346 54.553 54.840 0.098 0.000 1.093 149 L CB -0.050 42.075 42.059 0.110 0.000 1.349 149 L HN 0.292 nan 8.230 nan 0.000 0.427 150 E N 1.386 121.616 120.200 0.050 0.000 2.171 150 E HA -0.230 4.122 4.350 0.002 0.000 0.197 150 E C 0.606 177.232 176.600 0.044 0.000 0.997 150 E CA 1.564 57.989 56.400 0.041 0.000 0.810 150 E CB 0.053 29.768 29.700 0.025 0.000 0.738 150 E HN 0.705 nan 8.360 nan 0.000 0.467 151 N N -0.761 117.964 118.700 0.042 0.000 2.194 151 N HA 0.052 4.794 4.740 0.002 0.000 0.231 151 N C -1.174 174.364 175.510 0.047 0.000 1.247 151 N CA -0.027 53.049 53.050 0.043 0.000 0.884 151 N CB 1.515 40.026 38.487 0.041 0.000 1.146 151 N HN -0.156 nan 8.380 nan 0.000 0.516 152 T N 1.076 115.658 114.554 0.047 0.000 2.743 152 T HA 0.488 4.839 4.350 0.002 0.000 0.292 152 T C -0.630 174.152 174.700 0.136 0.000 0.972 152 T CA -0.240 61.867 62.100 0.012 0.000 0.967 152 T CB 1.429 70.211 68.868 -0.144 0.000 0.926 152 T HN -0.268 nan 8.240 nan 0.000 0.459 153 V N 5.053 125.045 119.914 0.130 0.000 2.711 153 V HA 0.414 4.535 4.120 0.002 0.000 0.304 153 V C -0.503 175.679 176.094 0.146 0.000 1.097 153 V CA -0.855 61.544 62.300 0.165 0.000 0.906 153 V CB 2.036 33.915 31.823 0.095 0.000 1.015 153 V HN 0.815 nan 8.190 nan 0.000 0.427 154 I N 4.608 125.282 120.570 0.173 0.000 2.301 154 I HA 0.365 4.536 4.170 0.002 0.000 0.292 154 I C 0.916 177.072 176.117 0.066 0.000 1.046 154 I CA -0.068 61.305 61.300 0.121 0.000 1.282 154 I CB 0.939 39.022 38.000 0.138 0.000 1.409 154 I HN 0.602 nan 8.210 nan 0.000 0.484 155 N N 4.566 123.297 118.700 0.052 0.000 2.368 155 N HA 0.165 4.907 4.740 0.002 0.000 0.178 155 N C -0.021 175.504 175.510 0.026 0.000 1.076 155 N CA 0.428 53.498 53.050 0.033 0.000 0.889 155 N CB 0.420 38.926 38.487 0.031 0.000 1.040 155 N HN 0.572 nan 8.380 nan 0.000 0.463 156 N N -0.040 118.678 118.700 0.030 0.000 2.708 156 N HA 0.313 5.054 4.740 0.002 0.000 0.257 156 N C -2.877 172.648 175.510 0.025 0.000 1.373 156 N CA -0.861 52.203 53.050 0.023 0.000 0.843 156 N CB 2.662 41.162 38.487 0.022 0.000 1.503 156 N HN -0.142 nan 8.380 nan 0.000 0.504 157 P HA 0.139 nan 4.420 nan 0.000 0.272 157 P C -0.180 177.128 177.300 0.014 0.000 1.223 157 P CA -0.374 62.734 63.100 0.014 0.000 0.784 157 P CB 0.802 32.505 31.700 0.005 0.000 0.923 158 L N 3.844 125.074 121.223 0.012 0.000 2.439 158 L HA 0.096 4.437 4.340 0.002 0.000 0.269 158 L C -0.788 176.083 176.870 0.001 0.000 1.179 158 L CA -1.280 53.565 54.840 0.009 0.000 0.828 158 L CB 0.039 42.101 42.059 0.005 0.000 1.106 158 L HN 0.360 nan 8.230 nan 0.000 0.467 159 P HA -0.079 nan 4.420 nan 0.000 0.236 159 P C 0.119 177.433 177.300 0.023 0.000 1.177 159 P CA 0.239 63.347 63.100 0.013 0.000 0.773 159 P CB 0.177 31.886 31.700 0.014 0.000 0.878 160 D N -0.739 119.675 120.400 0.024 0.000 2.737 160 D HA -0.168 4.473 4.640 0.002 0.000 0.238 160 D C 1.008 177.331 176.300 0.038 0.000 1.157 160 D CA 0.229 54.247 54.000 0.030 0.000 0.694 160 D CB -0.914 39.906 40.800 0.032 0.000 1.021 160 D HN -0.097 nan 8.370 nan 0.000 0.420 161 M N 0.411 120.036 119.600 0.041 0.000 2.213 161 M HA -0.118 4.363 4.480 0.002 0.000 0.263 161 M C 1.910 178.247 176.300 0.062 0.000 1.062 161 M CA 1.409 56.743 55.300 0.057 0.000 1.105 161 M CB -0.529 32.109 32.600 0.062 0.000 1.385 161 M HN 0.299 nan 8.290 nan 0.000 0.417 162 K N -0.208 120.222 120.400 0.049 0.000 2.439 162 K HA 0.094 4.415 4.320 0.002 0.000 0.197 162 K C 0.890 177.519 176.600 0.049 0.000 1.041 162 K CA 0.613 56.929 56.287 0.047 0.000 0.970 162 K CB -0.120 32.401 32.500 0.035 0.000 0.773 162 K HN 0.559 nan 8.250 nan 0.000 0.479 163 G N 2.213 111.043 108.800 0.049 0.000 2.225 163 G HA2 -0.274 3.687 3.960 0.002 0.000 0.264 163 G HA3 -0.274 3.687 3.960 0.002 0.000 0.264 163 G C 0.739 175.667 174.900 0.048 0.000 1.060 163 G CA 0.700 45.832 45.100 0.053 0.000 0.833 163 G HN 0.414 nan 8.290 nan 0.000 0.498 164 T N -2.622 111.957 114.554 0.041 0.000 2.985 164 T HA 0.054 4.405 4.350 0.002 0.000 0.266 164 T C 1.022 175.748 174.700 0.042 0.000 1.076 164 T CA 0.971 63.093 62.100 0.037 0.000 1.135 164 T CB 0.128 69.014 68.868 0.030 0.000 0.890 164 T HN 0.349 nan 8.240 nan 0.000 0.480 165 N N 1.840 120.569 118.700 0.048 0.000 2.530 165 N HA 0.390 5.131 4.740 0.002 0.000 0.273 165 N C -0.615 174.931 175.510 0.060 0.000 1.173 165 N CA 0.130 53.213 53.050 0.056 0.000 0.967 165 N CB 1.366 39.888 38.487 0.058 0.000 1.109 165 N HN 0.238 nan 8.380 nan 0.000 0.453 166 T N -0.219 114.372 114.554 0.061 0.000 2.893 166 T HA 0.639 4.990 4.350 0.002 0.000 0.291 166 T C -0.546 174.187 174.700 0.054 0.000 1.028 166 T CA -0.327 61.812 62.100 0.065 0.000 0.995 166 T CB 1.351 70.253 68.868 0.057 0.000 1.051 166 T HN 0.470 nan 8.240 nan 0.000 0.470 167 T N 0.890 115.489 114.554 0.076 0.000 2.665 167 T HA 0.740 5.091 4.350 0.002 0.000 0.303 167 T C -1.515 173.258 174.700 0.122 0.000 1.334 167 T CA -0.293 61.840 62.100 0.056 0.000 1.011 167 T CB 1.204 70.078 68.868 0.009 0.000 1.573 167 T HN 0.884 nan 8.240 nan 0.000 0.492 168 S N 0.309 116.067 115.700 0.097 0.000 2.627 168 S HA 0.655 5.126 4.470 0.002 0.000 0.283 168 S C -2.458 172.184 174.600 0.069 0.000 1.127 168 S CA -1.243 57.052 58.200 0.159 0.000 0.863 168 S CB 1.668 64.949 63.200 0.136 0.000 1.121 168 S HN 0.444 nan 8.310 nan 0.000 0.479 169 P HA -0.070 nan 4.420 nan 0.000 0.215 169 P C 1.575 178.882 177.300 0.013 0.000 1.153 169 P CA 1.087 64.193 63.100 0.010 0.000 0.853 169 P CB 0.024 31.736 31.700 0.021 0.000 0.788 170 R N 0.030 120.507 120.500 -0.039 0.000 2.096 170 R HA -0.147 4.194 4.340 0.002 0.000 0.235 170 R C 1.742 177.919 176.300 -0.205 0.000 1.127 170 R CA 1.841 57.758 56.100 -0.303 0.000 0.968 170 R CB -1.133 28.926 30.300 -0.402 0.000 0.861 170 R HN 0.026 nan 8.270 nan 0.000 0.440 171 D N 0.227 120.573 120.400 -0.090 0.000 2.092 171 D HA -0.169 4.472 4.640 0.002 0.000 0.193 171 D C 1.879 178.159 176.300 -0.032 0.000 0.994 171 D CA 1.575 55.541 54.000 -0.057 0.000 0.828 171 D CB -0.196 40.585 40.800 -0.031 0.000 0.963 171 D HN 0.253 nan 8.370 nan 0.000 0.450 172 L N 0.378 121.605 121.223 0.007 0.000 2.017 172 L HA -0.150 4.191 4.340 0.002 0.000 0.208 172 L C 2.512 179.473 176.870 0.152 0.000 1.073 172 L CA 1.320 56.224 54.840 0.107 0.000 0.745 172 L CB -0.483 41.637 42.059 0.101 0.000 0.894 172 L HN -0.011 nan 8.230 nan 0.000 0.432 173 A N -0.637 122.225 122.820 0.071 0.000 1.930 173 A HA -0.169 4.152 4.320 0.002 0.000 0.217 173 A C 2.354 179.987 177.584 0.082 0.000 1.175 173 A CA 2.200 54.298 52.037 0.103 0.000 0.627 173 A CB -0.826 18.312 19.000 0.230 0.000 0.815 173 A HN 0.395 nan 8.150 nan 0.000 0.443 174 T N 0.041 114.589 114.554 -0.011 0.000 2.777 174 T HA -0.094 4.257 4.350 0.002 0.000 0.266 174 T C 1.837 176.515 174.700 -0.038 0.000 1.040 174 T CA 1.375 63.439 62.100 -0.060 0.000 1.141 174 T CB -0.341 68.445 68.868 -0.137 0.000 0.868 174 T HN 0.318 nan 8.240 nan 0.000 0.444 175 L N 0.950 122.161 121.223 -0.019 0.000 2.012 175 L HA -0.012 4.329 4.340 0.002 0.000 0.210 175 L C 2.351 179.243 176.870 0.037 0.000 1.073 175 L CA 1.820 56.616 54.840 -0.073 0.000 0.748 175 L CB -0.666 41.280 42.059 -0.188 0.000 0.891 175 L HN 0.150 nan 8.230 nan 0.000 0.431 176 M N -0.983 118.751 119.600 0.224 0.000 2.149 176 M HA -0.200 4.281 4.480 0.002 0.000 0.261 176 M C 2.076 178.402 176.300 0.042 0.000 1.064 176 M CA 1.754 57.156 55.300 0.170 0.000 1.102 176 M CB -0.653 31.969 32.600 0.037 0.000 1.369 176 M HN 0.421 nan 8.290 nan 0.000 0.408 177 L N -0.579 120.656 121.223 0.019 0.000 2.027 177 L HA -0.250 4.091 4.340 0.002 0.000 0.206 177 L C 2.124 178.962 176.870 -0.053 0.000 1.074 177 L CA 1.604 56.432 54.840 -0.020 0.000 0.745 177 L CB -0.423 41.596 42.059 -0.066 0.000 0.898 177 L HN 0.241 nan 8.230 nan 0.000 0.433 178 K N 0.127 120.482 120.400 -0.075 0.000 2.044 178 K HA -0.214 4.107 4.320 0.002 0.000 0.210 178 K C 2.009 178.558 176.600 -0.086 0.000 1.049 178 K CA 2.066 58.297 56.287 -0.094 0.000 0.927 178 K CB -0.380 32.038 32.500 -0.138 0.000 0.713 178 K HN 0.378 nan 8.250 nan 0.000 0.443 179 I N 0.717 121.236 120.570 -0.084 0.000 2.127 179 I HA -0.239 3.932 4.170 0.002 0.000 0.241 179 I C 2.572 178.664 176.117 -0.042 0.000 1.075 179 I CA 1.560 62.821 61.300 -0.064 0.000 1.334 179 I CB -0.898 37.085 38.000 -0.028 0.000 1.040 179 I HN 0.327 nan 8.210 nan 0.000 0.405 180 G N 0.093 108.876 108.800 -0.028 0.000 2.475 180 G HA2 -0.230 3.731 3.960 0.002 0.000 0.220 180 G HA3 -0.230 3.731 3.960 0.002 0.000 0.220 180 G C 1.485 176.374 174.900 -0.019 0.000 1.125 180 G CA 0.457 45.546 45.100 -0.020 0.000 0.755 180 G HN 0.343 nan 8.290 nan 0.000 0.565 181 Q N 0.023 119.807 119.800 -0.027 0.000 2.415 181 Q HA 0.165 4.506 4.340 0.002 0.000 0.206 181 Q C 1.739 177.724 176.000 -0.024 0.000 0.946 181 Q CA 0.630 56.419 55.803 -0.023 0.000 0.951 181 Q CB 0.248 28.968 28.738 -0.031 0.000 1.026 181 Q HN 0.595 nan 8.270 nan 0.000 0.510 182 G N 1.052 109.834 108.800 -0.029 0.000 2.157 182 G HA2 -0.253 3.709 3.960 0.002 0.000 0.248 182 G HA3 -0.253 3.709 3.960 0.002 0.000 0.248 182 G C -0.080 174.801 174.900 -0.031 0.000 0.979 182 G CA 0.150 45.233 45.100 -0.027 0.000 0.650 182 G HN 0.403 nan 8.290 nan 0.000 0.529 183 E N -0.935 119.239 120.200 -0.044 0.000 2.280 183 E HA 0.742 5.093 4.350 0.002 0.000 0.264 183 E C 1.600 178.153 176.600 -0.079 0.000 1.064 183 E CA -0.381 55.989 56.400 -0.050 0.000 0.900 183 E CB 1.103 30.770 29.700 -0.055 0.000 1.123 183 E HN 0.313 nan 8.360 nan 0.000 0.418 184 I N -1.822 118.711 120.570 -0.062 0.000 4.519 184 I HA -0.417 3.754 4.170 0.002 0.000 0.056 184 I C 0.119 176.231 176.117 -0.009 0.000 0.610 184 I CA 1.266 62.525 61.300 -0.068 0.000 0.951 184 I CB -0.996 36.817 38.000 -0.312 0.000 0.858 184 I HN 0.415 nan 8.210 nan 0.000 0.164 185 L N 1.769 122.972 121.223 -0.034 0.000 2.334 185 L HA 0.437 4.778 4.340 0.002 0.000 0.275 185 L C 0.846 177.714 176.870 -0.004 0.000 1.036 185 L CA -0.359 54.481 54.840 0.000 0.000 0.807 185 L CB 1.619 43.666 42.059 -0.020 0.000 1.231 185 L HN 0.401 nan 8.230 nan 0.000 0.438 186 S N 1.315 117.022 115.700 0.011 0.000 2.569 186 S HA 0.080 4.552 4.470 0.002 0.000 0.274 186 S C -1.869 172.719 174.600 -0.020 0.000 1.353 186 S CA -0.854 57.347 58.200 0.002 0.000 1.023 186 S CB 0.498 63.706 63.200 0.015 0.000 0.876 186 S HN 0.444 nan 8.310 nan 0.000 0.540 187 P HA -0.158 nan 4.420 nan 0.000 0.216 187 P C 1.722 178.996 177.300 -0.043 0.000 1.157 187 P CA 1.369 64.451 63.100 -0.029 0.000 0.880 187 P CB -0.018 31.671 31.700 -0.019 0.000 0.791 188 R N -0.542 119.939 120.500 -0.031 0.000 2.083 188 R HA -0.113 4.228 4.340 0.002 0.000 0.237 188 R C 2.291 178.536 176.300 -0.092 0.000 1.137 188 R CA 2.055 58.132 56.100 -0.039 0.000 0.951 188 R CB -0.668 29.628 30.300 -0.006 0.000 0.851 188 R HN 0.093 nan 8.270 nan 0.000 0.434 189 S N 0.010 115.650 115.700 -0.100 0.000 2.383 189 S HA -0.133 4.338 4.470 0.002 0.000 0.227 189 S C 1.748 176.133 174.600 -0.357 0.000 1.026 189 S CA 1.229 59.274 58.200 -0.259 0.000 0.981 189 S CB -0.241 62.919 63.200 -0.067 0.000 0.818 189 S HN 0.376 nan 8.310 nan 0.000 0.472 190 R N 1.344 121.735 120.500 -0.181 0.000 2.096 190 R HA -0.165 4.176 4.340 0.002 0.000 0.240 190 R C 1.475 177.681 176.300 -0.156 0.000 1.139 190 R CA 2.046 58.060 56.100 -0.145 0.000 0.952 190 R CB -0.380 29.870 30.300 -0.083 0.000 0.854 190 R HN 0.250 nan 8.270 nan 0.000 0.436 191 D N -0.060 120.259 120.400 -0.135 0.000 2.092 191 D HA -0.175 4.466 4.640 0.002 0.000 0.193 191 D C 2.042 178.257 176.300 -0.142 0.000 0.994 191 D CA 0.978 54.913 54.000 -0.109 0.000 0.828 191 D CB -0.277 40.478 40.800 -0.075 0.000 0.963 191 D HN 0.102 nan 8.370 nan 0.000 0.450 192 R N 0.519 120.888 120.500 -0.218 0.000 2.080 192 R HA -0.088 4.253 4.340 0.002 0.000 0.236 192 R C 2.496 178.634 176.300 -0.270 0.000 1.137 192 R CA 0.521 56.474 56.100 -0.245 0.000 0.943 192 R CB -1.272 28.778 30.300 -0.416 0.000 0.846 192 R HN 0.296 nan 8.270 nan 0.000 0.431 193 L N 0.720 121.671 121.223 -0.454 0.000 2.013 193 L HA -0.188 4.153 4.340 0.002 0.000 0.212 193 L C 2.199 179.020 176.870 -0.082 0.000 1.073 193 L CA 1.604 56.308 54.840 -0.227 0.000 0.753 193 L CB -0.284 41.664 42.059 -0.184 0.000 0.890 193 L HN 0.130 nan 8.230 nan 0.000 0.432 194 L N -0.649 120.513 121.223 -0.102 0.000 2.109 194 L HA -0.179 4.162 4.340 0.002 0.000 0.207 194 L C 2.228 179.062 176.870 -0.060 0.000 1.086 194 L CA 1.413 56.206 54.840 -0.078 0.000 0.760 194 L CB -0.739 41.274 42.059 -0.077 0.000 0.910 194 L HN 0.389 nan 8.230 nan 0.000 0.437 195 D N 0.737 121.103 120.400 -0.057 0.000 2.104 195 D HA -0.214 4.427 4.640 0.002 0.000 0.194 195 D C 2.171 178.458 176.300 -0.021 0.000 0.994 195 D CA 1.442 55.422 54.000 -0.034 0.000 0.830 195 D CB 0.027 40.811 40.800 -0.027 0.000 0.959 195 D HN 0.222 nan 8.370 nan 0.000 0.452 196 I N -0.049 120.516 120.570 -0.009 0.000 2.127 196 I HA -0.284 3.887 4.170 0.002 0.000 0.241 196 I C 2.405 178.505 176.117 -0.027 0.000 1.075 196 I CA 1.075 62.381 61.300 0.010 0.000 1.334 196 I CB -0.304 37.737 38.000 0.069 0.000 1.040 196 I HN 0.158 nan 8.210 nan 0.000 0.405 197 M N -0.262 119.312 119.600 -0.045 0.000 2.549 197 M HA -0.112 4.369 4.480 0.002 0.000 0.260 197 M C 1.780 178.017 176.300 -0.105 0.000 1.076 197 M CA 1.283 56.520 55.300 -0.105 0.000 1.090 197 M CB -0.248 32.276 32.600 -0.128 0.000 1.418 197 M HN 0.148 nan 8.290 nan 0.000 0.486 198 R N -0.187 120.282 120.500 -0.052 0.000 2.317 198 R HA 0.114 4.456 4.340 0.002 0.000 0.208 198 R C 0.754 177.046 176.300 -0.014 0.000 0.914 198 R CA 0.212 56.303 56.100 -0.016 0.000 1.060 198 R CB 0.269 30.563 30.300 -0.011 0.000 1.015 198 R HN 0.325 nan 8.270 nan 0.000 0.498 199 R N 0.919 121.400 120.500 -0.031 0.000 2.696 199 R HA 0.077 4.419 4.340 0.002 0.000 0.355 199 R C 0.144 176.422 176.300 -0.037 0.000 1.138 199 R CA -0.053 56.034 56.100 -0.022 0.000 1.059 199 R CB 0.852 31.144 30.300 -0.013 0.000 1.380 199 R HN 0.068 nan 8.270 nan 0.000 0.578 200 T N -2.094 112.419 114.554 -0.070 0.000 2.868 200 T HA 0.147 4.498 4.350 0.002 0.000 0.292 200 T C 1.246 175.927 174.700 -0.031 0.000 1.028 200 T CA -0.633 61.415 62.100 -0.087 0.000 1.059 200 T CB 1.703 70.445 68.868 -0.210 0.000 0.991 200 T HN 0.027 nan 8.240 nan 0.000 0.531 201 V N -1.344 118.556 119.914 -0.023 0.000 3.444 201 V HA 0.402 4.523 4.120 0.002 0.000 0.308 201 V C 0.733 176.835 176.094 0.013 0.000 1.371 201 V CA 0.096 62.395 62.300 -0.001 0.000 1.141 201 V CB -0.394 31.426 31.823 -0.004 0.000 1.037 201 V HN 0.981 nan 8.190 nan 0.000 0.433 202 T N 2.211 116.778 114.554 0.023 0.000 3.150 202 T HA 0.429 4.780 4.350 0.002 0.000 0.383 202 T C 0.044 174.825 174.700 0.135 0.000 1.313 202 T CA -0.323 61.805 62.100 0.046 0.000 1.235 202 T CB -0.221 68.657 68.868 0.017 0.000 1.088 202 T HN 0.484 nan 8.240 nan 0.000 0.556 203 N N 1.883 120.641 118.700 0.096 0.000 2.365 203 N HA 0.077 4.818 4.740 0.002 0.000 0.257 203 N C 1.269 176.776 175.510 -0.005 0.000 1.287 203 N CA 0.032 53.133 53.050 0.085 0.000 0.882 203 N CB 1.322 39.852 38.487 0.073 0.000 1.250 203 N HN 0.663 nan 8.380 nan 0.000 0.507 204 T N -2.608 111.949 114.554 0.004 0.000 3.086 204 T HA 0.316 4.667 4.350 0.002 0.000 0.250 204 T C 1.367 176.048 174.700 -0.030 0.000 1.074 204 T CA 0.062 62.151 62.100 -0.018 0.000 0.988 204 T CB 0.361 69.225 68.868 -0.008 0.000 0.988 204 T HN -0.012 nan 8.240 nan 0.000 0.530 205 L N -0.454 120.744 121.223 -0.042 0.000 2.675 205 L HA 0.464 4.805 4.340 0.002 0.000 0.190 205 L C 2.260 179.087 176.870 -0.071 0.000 1.372 205 L CA -0.500 54.314 54.840 -0.043 0.000 2.736 205 L CB -0.579 41.465 42.059 -0.024 0.000 2.582 205 L HN 0.005 nan 8.230 nan 0.000 1.043 206 L N 0.502 121.667 121.223 -0.097 0.000 2.021 206 L HA -0.187 4.154 4.340 0.002 0.000 0.215 206 L C -0.498 176.287 176.870 -0.142 0.000 1.074 206 L CA 1.747 56.532 54.840 -0.092 0.000 0.760 206 L CB -1.672 40.319 42.059 -0.114 0.000 0.889 206 L HN 0.322 nan 8.230 nan 0.000 0.433 207 P HA -0.125 nan 4.420 nan 0.000 0.222 207 P C 1.127 178.341 177.300 -0.145 0.000 1.147 207 P CA 1.407 64.372 63.100 -0.225 0.000 0.790 207 P CB -0.014 31.521 31.700 -0.276 0.000 0.780 208 A N -0.397 122.355 122.820 -0.113 0.000 2.206 208 A HA 0.161 4.482 4.320 0.002 0.000 0.211 208 A C 2.065 179.597 177.584 -0.088 0.000 1.158 208 A CA 1.278 53.263 52.037 -0.087 0.000 0.761 208 A CB -1.292 17.671 19.000 -0.062 0.000 0.801 208 A HN 0.293 nan 8.150 nan 0.000 0.473 209 G N -0.806 107.941 108.800 -0.088 0.000 3.126 209 G HA2 0.417 4.378 3.960 0.002 0.000 0.224 209 G HA3 0.417 4.378 3.960 0.002 0.000 0.224 209 G C 0.326 175.120 174.900 -0.176 0.000 1.142 209 G CA -0.286 44.763 45.100 -0.084 0.000 0.759 209 G HN 0.354 nan 8.290 nan 0.000 0.550 210 L N 1.112 122.171 121.223 -0.273 0.000 2.357 210 L HA 0.572 4.913 4.340 0.002 0.000 0.273 210 L C 1.206 177.664 176.870 -0.686 0.000 1.080 210 L CA -0.991 53.474 54.840 -0.625 0.000 0.803 210 L CB 1.187 43.009 42.059 -0.396 0.000 1.174 210 L HN 0.080 nan 8.230 nan 0.000 0.443 211 G N 1.248 109.302 108.800 -1.242 0.000 2.667 211 G HA2 0.126 4.088 3.960 0.002 0.000 0.250 211 G HA3 0.126 4.088 3.960 0.002 0.000 0.250 211 G C -0.182 174.585 174.900 -0.222 0.000 1.212 211 G CA -0.636 44.165 45.100 -0.499 0.000 0.874 211 G HN 0.434 nan 8.290 nan 0.000 0.561 212 K N 0.104 120.459 120.400 -0.076 0.000 2.484 212 K HA 0.246 4.567 4.320 0.002 0.000 0.280 212 K C 1.299 177.906 176.600 0.012 0.000 1.013 212 K CA 1.137 57.405 56.287 -0.031 0.000 1.029 212 K CB 0.703 33.198 32.500 -0.009 0.000 0.902 212 K HN 1.163 nan 8.250 nan 0.000 0.481 213 G N 1.325 110.127 108.800 0.003 0.000 2.241 213 G HA2 -0.300 3.661 3.960 0.002 0.000 0.244 213 G HA3 -0.300 3.661 3.960 0.002 0.000 0.244 213 G C 0.348 175.273 174.900 0.041 0.000 0.998 213 G CA 0.186 45.301 45.100 0.026 0.000 0.621 213 G HN 0.868 nan 8.290 nan 0.000 0.519 214 A N 0.434 123.284 122.820 0.050 0.000 2.386 214 A HA 0.736 5.057 4.320 0.002 0.000 0.248 214 A C 0.803 178.394 177.584 0.011 0.000 1.082 214 A CA 1.401 53.485 52.037 0.079 0.000 0.789 214 A CB 0.362 19.457 19.000 0.159 0.000 1.025 214 A HN 1.856 nan 8.150 nan 0.000 0.490 215 T N -0.977 113.580 114.554 0.006 0.000 2.924 215 T HA 0.695 5.046 4.350 0.002 0.000 0.291 215 T C -0.524 174.148 174.700 -0.047 0.000 1.045 215 T CA -0.548 61.540 62.100 -0.020 0.000 1.015 215 T CB 1.275 70.135 68.868 -0.014 0.000 1.103 215 T HN 0.972 nan 8.240 nan 0.000 0.496 216 I N 1.030 121.575 120.570 -0.041 0.000 2.571 216 I HA 0.634 4.806 4.170 0.002 0.000 0.289 216 I C -1.045 175.095 176.117 0.038 0.000 1.115 216 I CA -1.091 60.178 61.300 -0.051 0.000 1.045 216 I CB 1.515 39.442 38.000 -0.122 0.000 1.238 216 I HN 1.050 nan 8.210 nan 0.000 0.424 217 A N 6.440 129.251 122.820 -0.014 0.000 2.252 217 A HA 0.723 5.045 4.320 0.002 0.000 0.309 217 A C -0.894 176.662 177.584 -0.046 0.000 1.285 217 A CA -0.019 51.998 52.037 -0.034 0.000 0.900 217 A CB -0.149 18.796 19.000 -0.092 0.000 1.157 217 A HN 0.960 nan 8.150 nan 0.000 0.536 218 H N -0.330 118.633 119.070 -0.178 0.000 3.017 218 H HA 0.827 5.384 4.556 0.002 0.000 0.346 218 H C -1.210 174.026 175.328 -0.153 0.000 1.286 218 H CA -1.012 54.914 56.048 -0.203 0.000 1.120 218 H CB 1.323 30.995 29.762 -0.149 0.000 1.860 218 H HN 0.369 nan 8.280 nan 0.000 0.542 219 K N 1.465 121.728 120.400 -0.228 0.000 2.541 219 K HA 0.341 4.662 4.320 0.002 0.000 0.250 219 K C -0.878 175.704 176.600 -0.030 0.000 0.950 219 K CA -0.167 56.015 56.287 -0.176 0.000 0.805 219 K CB 1.634 34.091 32.500 -0.072 0.000 1.166 219 K HN 0.935 nan 8.250 nan 0.000 0.430 220 T N -0.039 114.505 114.554 -0.017 0.000 2.849 220 T HA 0.789 5.140 4.350 0.002 0.000 0.284 220 T C 0.421 175.123 174.700 0.003 0.000 1.004 220 T CA -0.469 61.645 62.100 0.024 0.000 1.021 220 T CB 1.413 70.306 68.868 0.042 0.000 1.013 220 T HN 0.583 nan 8.240 nan 0.000 0.527 221 G N -0.168 108.633 108.800 0.002 0.000 2.733 221 G HA2 0.518 4.480 3.960 0.002 0.000 0.297 221 G HA3 0.518 4.480 3.960 0.002 0.000 0.297 221 G C -2.170 172.723 174.900 -0.011 0.000 1.422 221 G CA -0.689 44.410 45.100 -0.002 0.000 0.942 221 G HN 0.819 nan 8.290 nan 0.000 0.510 222 D N 0.627 121.018 120.400 -0.014 0.000 2.764 222 D HA 0.244 4.885 4.640 0.002 0.000 0.227 222 D C 0.541 176.823 176.300 -0.030 0.000 1.347 222 D CA -0.589 53.391 54.000 -0.034 0.000 0.953 222 D CB 1.273 42.045 40.800 -0.046 0.000 1.476 222 D HN 0.517 nan 8.370 nan 0.000 0.585 223 I N 1.224 121.776 120.570 -0.031 0.000 3.856 223 I HA 0.636 4.807 4.170 0.002 0.000 0.330 223 I C 1.135 177.218 176.117 -0.056 0.000 1.546 223 I CA -0.087 61.209 61.300 -0.007 0.000 1.132 223 I CB 0.533 38.555 38.000 0.036 0.000 1.157 223 I HN 0.525 nan 8.210 nan 0.000 0.440 224 G N 3.616 112.275 108.800 -0.234 0.000 3.586 224 G HA2 -0.353 3.608 3.960 0.002 0.000 0.212 224 G HA3 -0.353 3.608 3.960 0.002 0.000 0.212 224 G C 0.780 175.432 174.900 -0.414 0.000 1.411 224 G CA 0.472 45.155 45.100 -0.695 0.000 0.898 224 G HN 0.622 nan 8.290 nan 0.000 0.575 225 I N -0.214 120.293 120.570 -0.105 0.000 3.793 225 I HA 0.632 4.803 4.170 0.002 0.000 0.315 225 I C 0.052 176.187 176.117 0.030 0.000 1.275 225 I CA -0.204 61.106 61.300 0.017 0.000 1.214 225 I CB 0.356 38.425 38.000 0.116 0.000 1.018 225 I HN 0.145 nan 8.210 nan 0.000 0.439 226 V N 1.203 121.121 119.914 0.007 0.000 2.777 226 V HA 0.461 4.582 4.120 0.002 0.000 0.306 226 V C -0.698 175.391 176.094 -0.009 0.000 1.112 226 V CA -0.715 61.609 62.300 0.039 0.000 0.917 226 V CB 2.410 34.289 31.823 0.094 0.000 1.018 226 V HN 0.056 nan 8.190 nan 0.000 0.426 227 V N 3.309 123.211 119.914 -0.020 0.000 2.823 227 V HA 1.069 5.190 4.120 0.002 0.000 0.312 227 V C 0.097 176.157 176.094 -0.056 0.000 1.072 227 V CA 0.652 62.929 62.300 -0.039 0.000 0.937 227 V CB 1.935 33.730 31.823 -0.045 0.000 1.013 227 V HN 1.237 nan 8.190 nan 0.000 0.430 228 G N 3.366 112.136 108.800 -0.051 0.000 2.550 228 G HA2 0.605 4.566 3.960 0.002 0.000 0.293 228 G HA3 0.605 4.566 3.960 0.002 0.000 0.293 228 G C -2.277 172.602 174.900 -0.036 0.000 1.402 228 G CA -0.297 44.760 45.100 -0.072 0.000 0.784 228 G HN 0.795 nan 8.290 nan 0.000 0.482 229 D N -1.295 119.080 120.400 -0.043 0.000 2.706 229 D HA 0.697 5.338 4.640 0.002 0.000 0.225 229 D C -0.833 175.442 176.300 -0.042 0.000 1.241 229 D CA 0.379 54.377 54.000 -0.004 0.000 0.784 229 D CB 2.079 42.887 40.800 0.013 0.000 1.521 229 D HN 1.072 nan 8.370 nan 0.000 0.461 230 A N 1.030 123.832 122.820 -0.030 0.000 2.517 230 A HA 0.904 5.226 4.320 0.002 0.000 0.297 230 A C -0.242 177.257 177.584 -0.142 0.000 1.050 230 A CA 0.183 52.166 52.037 -0.090 0.000 0.694 230 A CB 1.675 20.643 19.000 -0.054 0.000 1.277 230 A HN 0.827 nan 8.150 nan 0.000 0.400 231 G N -0.190 108.508 108.800 -0.169 0.000 2.428 231 G HA2 0.587 4.548 3.960 0.002 0.000 0.305 231 G HA3 0.587 4.548 3.960 0.002 0.000 0.305 231 G C -1.495 173.296 174.900 -0.182 0.000 1.260 231 G CA -0.082 44.885 45.100 -0.222 0.000 0.853 231 G HN 1.269 nan 8.290 nan 0.000 0.480 232 M N 1.120 120.612 119.600 -0.181 0.000 2.190 232 M HA 0.687 5.168 4.480 0.002 0.000 0.312 232 M C -1.214 174.960 176.300 -0.211 0.000 0.990 232 M CA -0.559 54.642 55.300 -0.166 0.000 0.927 232 M CB 1.935 34.458 32.600 -0.129 0.000 1.571 232 M HN 0.328 nan 8.290 nan 0.000 0.427 233 V N 4.219 123.909 119.914 -0.375 0.000 2.427 233 V HA 0.449 4.570 4.120 0.002 0.000 0.286 233 V C -0.703 175.219 176.094 -0.288 0.000 1.034 233 V CA -0.591 61.438 62.300 -0.453 0.000 0.893 233 V CB 1.715 32.952 31.823 -0.976 0.000 0.982 233 V HN 0.720 nan 8.190 nan 0.000 0.452 234 D N 4.799 125.125 120.400 -0.124 0.000 2.344 234 D HA 0.522 5.163 4.640 0.002 0.000 0.239 234 D C -0.294 176.034 176.300 0.046 0.000 1.064 234 D CA -0.173 53.807 54.000 -0.034 0.000 0.829 234 D CB 1.797 42.582 40.800 -0.025 0.000 1.129 234 D HN 0.378 nan 8.370 nan 0.000 0.506 235 M N 2.376 122.029 119.600 0.089 0.000 2.409 235 M HA 0.269 4.750 4.480 0.002 0.000 0.329 235 M C -1.426 174.933 176.300 0.099 0.000 1.180 235 M CA -1.811 53.583 55.300 0.156 0.000 1.053 235 M CB 1.586 34.258 32.600 0.118 0.000 1.586 235 M HN 0.020 nan 8.290 nan 0.000 0.461 236 P HA -0.105 nan 4.420 nan 0.000 0.219 236 P C 0.420 177.747 177.300 0.045 0.000 1.150 236 P CA 1.167 64.311 63.100 0.074 0.000 0.814 236 P CB -0.262 31.491 31.700 0.087 0.000 0.787 237 N N -0.589 118.134 118.700 0.039 0.000 2.626 237 N HA -0.004 4.737 4.740 0.002 0.000 0.193 237 N C 1.287 176.798 175.510 0.003 0.000 1.213 237 N CA 1.215 54.272 53.050 0.012 0.000 0.914 237 N CB -1.156 37.328 38.487 -0.006 0.000 0.994 237 N HN 0.240 nan 8.380 nan 0.000 0.447 238 G N -1.399 107.407 108.800 0.011 0.000 2.258 238 G HA2 -0.286 3.675 3.960 0.002 0.000 0.233 238 G HA3 -0.286 3.675 3.960 0.002 0.000 0.233 238 G C -0.195 174.704 174.900 -0.001 0.000 1.006 238 G CA 0.091 45.193 45.100 0.003 0.000 0.620 238 G HN 0.506 nan 8.290 nan 0.000 0.511 239 Q N 0.193 119.990 119.800 -0.004 0.000 2.354 239 Q HA 0.564 4.906 4.340 0.002 0.000 0.244 239 Q C 0.291 176.306 176.000 0.026 0.000 0.969 239 Q CA -0.186 55.610 55.803 -0.013 0.000 0.885 239 Q CB 1.206 29.907 28.738 -0.061 0.000 1.241 239 Q HN 0.446 nan 8.270 nan 0.000 0.461 240 R N 1.647 122.162 120.500 0.025 0.000 2.562 240 R HA 0.444 4.785 4.340 0.002 0.000 0.298 240 R C -1.720 174.656 176.300 0.127 0.000 0.961 240 R CA -0.422 55.701 56.100 0.038 0.000 0.881 240 R CB 0.976 31.286 30.300 0.016 0.000 1.159 240 R HN 0.674 nan 8.270 nan 0.000 0.450 241 Y N 1.147 121.467 120.300 0.034 0.000 2.597 241 Y HA 0.596 5.147 4.550 0.001 0.000 0.340 241 Y C -1.375 174.604 175.900 0.131 0.000 1.097 241 Y CA -1.332 56.822 58.100 0.089 0.000 1.037 241 Y CB 1.044 39.568 38.460 0.106 0.000 1.305 241 Y HN 0.287 nan 8.280 nan 0.000 0.463 242 V N 0.264 120.410 119.914 0.387 0.000 2.532 242 V HA 1.034 5.155 4.120 0.002 0.000 0.295 242 V C -0.348 175.907 176.094 0.268 0.000 1.041 242 V CA -0.386 62.050 62.300 0.227 0.000 0.926 242 V CB 0.708 32.639 31.823 0.180 0.000 0.992 242 V HN 1.535 nan 8.190 nan 0.000 0.457 243 A N 3.081 125.896 122.820 -0.007 0.000 2.488 243 A HA 1.023 5.344 4.320 0.002 0.000 0.298 243 A C -0.395 176.963 177.584 -0.377 0.000 1.044 243 A CA -0.176 51.596 52.037 -0.443 0.000 0.693 243 A CB 1.739 20.568 19.000 -0.285 0.000 1.272 243 A HN 2.480 nan 8.150 nan 0.000 0.402 244 A N 1.785 124.311 122.820 -0.490 0.000 2.459 244 A HA 0.815 5.136 4.320 0.002 0.000 0.296 244 A C -0.923 176.525 177.584 -0.226 0.000 1.039 244 A CA -0.163 51.732 52.037 -0.236 0.000 0.698 244 A CB 1.312 20.258 19.000 -0.090 0.000 1.261 244 A HN 1.590 nan 8.150 nan 0.000 0.405 245 M N 3.164 122.669 119.600 -0.160 0.000 2.433 245 M HA 0.721 5.203 4.480 0.002 0.000 0.290 245 M C -1.941 174.228 176.300 -0.218 0.000 1.173 245 M CA -0.533 54.686 55.300 -0.135 0.000 0.905 245 M CB 1.856 34.441 32.600 -0.025 0.000 1.692 245 M HN 0.675 nan 8.290 nan 0.000 0.462 246 M N 4.031 123.384 119.600 -0.412 0.000 2.464 246 M HA 0.644 5.125 4.480 0.002 0.000 0.308 246 M C -1.491 174.477 176.300 -0.554 0.000 1.127 246 M CA -0.837 54.105 55.300 -0.597 0.000 0.913 246 M CB 1.957 33.903 32.600 -1.091 0.000 1.689 246 M HN 0.486 nan 8.290 nan 0.000 0.445 247 V N 2.677 122.451 119.914 -0.233 0.000 2.524 247 V HA 0.367 4.488 4.120 0.002 0.000 0.297 247 V C -0.308 175.851 176.094 0.110 0.000 1.035 247 V CA -1.011 61.285 62.300 -0.008 0.000 0.867 247 V CB 2.367 34.184 31.823 -0.009 0.000 1.004 247 V HN 0.736 nan 8.190 nan 0.000 0.426 248 K N 5.346 125.893 120.400 0.245 0.000 2.249 248 K HA 0.720 5.042 4.320 0.002 0.000 0.280 248 K C -0.115 176.547 176.600 0.104 0.000 1.033 248 K CA -0.555 55.840 56.287 0.181 0.000 0.946 248 K CB 1.154 33.765 32.500 0.184 0.000 1.005 248 K HN 0.804 nan 8.250 nan 0.000 0.469 249 R N 1.271 121.813 120.500 0.070 0.000 2.710 249 R HA 0.446 4.787 4.340 0.002 0.000 0.270 249 R C -3.164 173.167 176.300 0.052 0.000 1.021 249 R CA -2.202 53.927 56.100 0.048 0.000 0.889 249 R CB 0.428 30.741 30.300 0.021 0.000 1.243 249 R HN 0.229 nan 8.270 nan 0.000 0.464 250 P HA -0.104 nan 4.420 nan 0.000 0.267 250 P C -1.037 176.317 177.300 0.090 0.000 1.200 250 P CA -0.011 63.137 63.100 0.080 0.000 0.772 250 P CB 0.140 31.881 31.700 0.067 0.000 0.855 251 Y N 3.411 123.725 120.300 0.024 0.000 2.865 251 Y HA -0.211 4.339 4.550 -0.000 0.000 0.338 251 Y C 1.399 177.311 175.900 0.020 0.000 1.269 251 Y CA 1.450 59.564 58.100 0.023 0.000 1.585 251 Y CB -0.590 37.882 38.460 0.020 0.000 1.224 251 Y HN 0.503 nan 8.280 nan 0.000 0.554 252 N N 1.845 120.327 118.700 -0.363 0.000 2.863 252 N HA -0.290 4.452 4.740 0.002 0.000 0.245 252 N C -0.953 174.520 175.510 -0.062 0.000 1.001 252 N CA 1.165 54.087 53.050 -0.213 0.000 0.901 252 N CB -1.278 37.175 38.487 -0.056 0.000 1.124 252 N HN 0.734 nan 8.380 nan 0.000 0.582 253 D N 0.307 120.686 120.400 -0.034 0.000 2.412 253 D HA 0.036 4.677 4.640 0.002 0.000 0.257 253 D C -1.041 175.253 176.300 -0.011 0.000 1.217 253 D CA -1.142 52.858 54.000 -0.001 0.000 0.897 253 D CB 0.842 41.650 40.800 0.013 0.000 1.132 253 D HN 0.246 nan 8.370 nan 0.000 0.493 254 P HA -0.126 nan 4.420 nan 0.000 0.222 254 P C 1.125 178.422 177.300 -0.005 0.000 1.147 254 P CA 0.704 63.800 63.100 -0.007 0.000 0.790 254 P CB 0.334 32.033 31.700 -0.002 0.000 0.780 255 R N -0.247 120.253 120.500 0.001 0.000 2.120 255 R HA -0.052 4.289 4.340 0.002 0.000 0.234 255 R C 2.657 178.959 176.300 0.002 0.000 1.123 255 R CA 1.521 57.623 56.100 0.003 0.000 0.975 255 R CB -1.194 29.111 30.300 0.009 0.000 0.866 255 R HN 0.259 nan 8.270 nan 0.000 0.446 256 G N 0.806 109.606 108.800 0.000 0.000 2.421 256 G HA2 -0.296 3.665 3.960 0.002 0.000 0.216 256 G HA3 -0.296 3.665 3.960 0.002 0.000 0.216 256 G C 1.561 176.456 174.900 -0.008 0.000 1.171 256 G CA 1.021 46.121 45.100 -0.000 0.000 0.775 256 G HN 0.449 nan 8.290 nan 0.000 0.543 257 S N 0.797 116.488 115.700 -0.015 0.000 2.383 257 S HA -0.094 4.377 4.470 0.002 0.000 0.227 257 S C 2.054 176.647 174.600 -0.012 0.000 1.026 257 S CA 1.732 59.922 58.200 -0.017 0.000 0.981 257 S CB -0.248 62.939 63.200 -0.021 0.000 0.818 257 S HN 0.354 nan 8.310 nan 0.000 0.472 258 E N 1.544 121.738 120.200 -0.010 0.000 2.085 258 E HA -0.103 4.248 4.350 0.002 0.000 0.194 258 E C 1.853 178.449 176.600 -0.006 0.000 0.994 258 E CA 1.018 57.413 56.400 -0.009 0.000 0.801 258 E CB -0.709 28.987 29.700 -0.007 0.000 0.743 258 E HN 0.461 nan 8.360 nan 0.000 0.453 259 L N 0.285 121.507 121.223 -0.002 0.000 2.079 259 L HA -0.103 4.239 4.340 0.002 0.000 0.210 259 L C 2.165 179.040 176.870 0.008 0.000 1.081 259 L CA 1.585 56.427 54.840 0.003 0.000 0.752 259 L CB -0.347 41.718 42.059 0.010 0.000 0.896 259 L HN 0.276 nan 8.230 nan 0.000 0.433 260 I N -1.109 119.465 120.570 0.007 0.000 2.226 260 I HA -0.299 3.873 4.170 0.002 0.000 0.245 260 I C 2.590 178.721 176.117 0.023 0.000 1.100 260 I CA 1.160 62.472 61.300 0.021 0.000 1.374 260 I CB -0.382 37.620 38.000 0.004 0.000 1.057 260 I HN 0.232 nan 8.210 nan 0.000 0.413 261 R N 0.367 120.868 120.500 0.001 0.000 2.081 261 R HA -0.157 4.184 4.340 0.002 0.000 0.235 261 R C 2.414 178.708 176.300 -0.011 0.000 1.131 261 R CA 1.141 57.236 56.100 -0.009 0.000 0.960 261 R CB -0.268 30.019 30.300 -0.021 0.000 0.856 261 R HN 0.420 nan 8.270 nan 0.000 0.436 262 Q N 0.226 120.017 119.800 -0.014 0.000 2.050 262 Q HA -0.124 4.217 4.340 0.002 0.000 0.202 262 Q C 2.309 178.285 176.000 -0.040 0.000 0.980 262 Q CA 1.410 57.197 55.803 -0.027 0.000 0.840 262 Q CB -0.252 28.471 28.738 -0.025 0.000 0.898 262 Q HN 0.221 nan 8.270 nan 0.000 0.424 263 V N 0.728 120.625 119.914 -0.027 0.000 2.358 263 V HA -0.210 3.911 4.120 0.002 0.000 0.246 263 V C 2.547 178.588 176.094 -0.088 0.000 1.047 263 V CA 1.720 63.980 62.300 -0.067 0.000 1.035 263 V CB -0.657 31.159 31.823 -0.012 0.000 0.658 263 V HN 0.345 nan 8.190 nan 0.000 0.452 264 S N -0.120 115.604 115.700 0.040 0.000 2.359 264 S HA -0.320 4.151 4.470 0.002 0.000 0.223 264 S C 2.244 176.862 174.600 0.030 0.000 1.039 264 S CA 2.352 60.617 58.200 0.110 0.000 1.042 264 S CB -0.353 62.919 63.200 0.120 0.000 0.915 264 S HN 0.565 nan 8.310 nan 0.000 0.439 265 R N -0.088 120.406 120.500 -0.009 0.000 2.083 265 R HA -0.061 4.280 4.340 0.002 0.000 0.237 265 R C 2.539 178.806 176.300 -0.055 0.000 1.137 265 R CA 1.987 58.078 56.100 -0.014 0.000 0.951 265 R CB -0.346 29.934 30.300 -0.034 0.000 0.851 265 R HN 0.484 nan 8.270 nan 0.000 0.434 266 M N -0.262 119.262 119.600 -0.127 0.000 2.108 266 M HA -0.181 4.300 4.480 0.002 0.000 0.261 266 M C 2.179 178.288 176.300 -0.318 0.000 1.066 266 M CA 1.535 56.721 55.300 -0.190 0.000 1.107 266 M CB -0.003 32.476 32.600 -0.201 0.000 1.356 266 M HN 0.071 nan 8.290 nan 0.000 0.406 267 V N -1.260 118.377 119.914 -0.462 0.000 2.346 267 V HA -0.255 3.866 4.120 0.002 0.000 0.244 267 V C 2.045 177.676 176.094 -0.773 0.000 1.037 267 V CA 1.625 63.424 62.300 -0.835 0.000 1.029 267 V CB -0.897 30.174 31.823 -1.252 0.000 0.663 267 V HN 0.389 nan 8.190 nan 0.000 0.454 268 Y N 1.171 121.227 120.300 -0.407 0.000 2.114 268 Y HA -0.320 4.231 4.550 0.002 0.000 0.282 268 Y C 2.706 178.529 175.900 -0.128 0.000 1.165 268 Y CA 2.188 60.205 58.100 -0.138 0.000 1.148 268 Y CB -0.181 38.313 38.460 0.056 0.000 0.972 268 Y HN 0.292 nan 8.280 nan 0.000 0.504 269 Q N -0.600 119.203 119.800 0.005 0.000 2.119 269 Q HA -0.158 4.183 4.340 0.002 0.000 0.201 269 Q C 2.542 178.463 176.000 -0.130 0.000 0.972 269 Q CA 1.124 56.916 55.803 -0.018 0.000 0.847 269 Q CB -0.359 28.382 28.738 0.004 0.000 0.903 269 Q HN 0.612 nan 8.270 nan 0.000 0.433 270 A N 0.726 123.403 122.820 -0.239 0.000 1.908 270 A HA -0.186 4.135 4.320 0.002 0.000 0.218 270 A C 1.699 179.203 177.584 -0.132 0.000 1.181 270 A CA 1.307 53.200 52.037 -0.240 0.000 0.627 270 A CB -0.644 18.129 19.000 -0.380 0.000 0.818 270 A HN 0.286 nan 8.150 nan 0.000 0.445 271 F N 0.718 120.495 119.950 -0.288 0.000 2.325 271 F HA -0.052 4.476 4.527 0.001 0.000 0.299 271 F C 2.445 178.090 175.800 -0.258 0.000 1.090 271 F CA 0.908 58.726 58.000 -0.304 0.000 1.392 271 F CB -0.678 38.073 39.000 -0.415 0.000 1.053 271 F HN 0.628 nan 8.300 nan 0.000 0.521 272 E N 1.105 121.248 120.200 -0.095 0.000 2.299 272 E HA -0.156 4.195 4.350 0.002 0.000 0.193 272 E C 1.575 178.146 176.600 -0.049 0.000 0.998 272 E CA 0.809 57.148 56.400 -0.102 0.000 0.851 272 E CB -0.522 29.099 29.700 -0.131 0.000 0.795 272 E HN 0.467 nan 8.360 nan 0.000 0.492 273 K N 0.891 121.265 120.400 -0.044 0.000 2.487 273 K HA 0.154 4.475 4.320 0.002 0.000 0.192 273 K C 0.624 177.205 176.600 -0.031 0.000 1.027 273 K CA 0.082 56.349 56.287 -0.034 0.000 1.054 273 K CB 0.155 32.632 32.500 -0.038 0.000 0.824 273 K HN 0.103 nan 8.250 nan 0.000 0.510 274 L N 0.000 121.207 121.223 -0.027 0.000 2.949 274 L HA 0.000 4.341 4.340 0.002 0.000 0.249 274 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 274 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502