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 2vlr_1_I DATA FIRST_RESID 3 DATA SEQUENCE QLLEQSPQFL SIQEGENLTV YcNSSSVFSS LQWYRQEPGE GPVLLVTVVT DATA SEQUENCE GGEVKKLKRL TFQFGDARKD SSLHITAAQP GDTGLYLcAG AGSQGNLIFG DATA SEQUENCE KGTKLSVKPN IQNPDPAVYQ LRDSKSSDKS VcLFTDFDSQ TNVSQSKDSD DATA SEQUENCE VYITDKTVLD MRSMDFKSNS AVAWSNKSDF AcANAFNNSI IPEDTFFPS 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.078 176.000 0.129 0.000 1.003 3 Q CA 0.000 55.835 55.803 0.054 0.000 1.022 3 Q CB 0.000 28.762 28.738 0.040 0.000 1.108 4 L N 2.765 124.093 121.223 0.175 0.000 2.431 4 L HA 0.657 4.996 4.340 -0.002 0.000 0.266 4 L C -1.320 175.651 176.870 0.169 0.000 0.978 4 L CA -0.653 54.274 54.840 0.145 0.000 0.822 4 L CB 1.911 44.027 42.059 0.096 0.000 1.310 4 L HN 0.447 nan 8.230 nan 0.000 0.409 5 L N 2.931 124.203 121.223 0.080 0.000 2.362 5 L HA 0.522 4.861 4.340 -0.002 0.000 0.275 5 L C -0.527 176.350 176.870 0.012 0.000 0.998 5 L CA -0.355 54.485 54.840 0.000 0.000 0.820 5 L CB 2.196 44.158 42.059 -0.160 0.000 1.270 5 L HN 0.565 nan 8.230 nan 0.000 0.415 6 E N 3.455 123.673 120.200 0.030 0.000 2.176 6 E HA 0.340 4.689 4.350 -0.002 0.000 0.267 6 E C -1.300 175.339 176.600 0.064 0.000 0.893 6 E CA -0.606 55.822 56.400 0.046 0.000 0.761 6 E CB 1.496 31.231 29.700 0.058 0.000 1.133 6 E HN 0.530 nan 8.360 nan 0.000 0.409 7 Q N 1.905 121.745 119.800 0.067 0.000 2.256 7 Q HA 0.427 4.766 4.340 -0.002 0.000 0.257 7 Q C -1.143 174.932 176.000 0.125 0.000 0.936 7 Q CA -0.576 55.295 55.803 0.113 0.000 0.903 7 Q CB 2.193 30.991 28.738 0.100 0.000 1.263 7 Q HN 0.327 nan 8.270 nan 0.000 0.440 8 S N 2.491 118.308 115.700 0.195 0.000 2.548 8 S HA 0.606 5.075 4.470 -0.002 0.000 0.276 8 S C -2.640 172.123 174.600 0.271 0.000 1.129 8 S CA -1.448 56.869 58.200 0.195 0.000 0.931 8 S CB 1.372 64.680 63.200 0.181 0.000 1.068 8 S HN 0.361 nan 8.310 nan 0.000 0.480 9 P HA 0.302 nan 4.420 nan 0.000 0.276 9 P C -0.003 177.325 177.300 0.047 0.000 1.252 9 P CA -0.294 62.882 63.100 0.126 0.000 0.802 9 P CB 0.651 32.431 31.700 0.134 0.000 1.035 10 Q N -0.354 119.445 119.800 -0.002 0.000 2.123 10 Q HA 0.026 4.365 4.340 -0.002 0.000 0.199 10 Q C -0.116 175.522 176.000 -0.603 0.000 0.966 10 Q CA 1.405 57.045 55.803 -0.271 0.000 0.845 10 Q CB -0.169 28.410 28.738 -0.265 0.000 0.907 10 Q HN 0.468 nan 8.270 nan 0.000 0.439 11 F N -0.495 119.502 119.950 0.079 0.000 2.578 11 F HA 0.528 5.054 4.527 -0.001 0.000 0.311 11 F C -0.763 175.074 175.800 0.062 0.000 1.094 11 F CA -1.200 56.843 58.000 0.071 0.000 0.923 11 F CB 1.698 40.734 39.000 0.059 0.000 1.230 11 F HN -0.198 nan 8.300 nan 0.000 0.450 12 L N 1.723 123.076 121.223 0.217 0.000 2.482 12 L HA 0.731 5.070 4.340 -0.002 0.000 0.263 12 L C -1.134 175.803 176.870 0.112 0.000 0.957 12 L CA -0.089 54.831 54.840 0.133 0.000 0.836 12 L CB 2.279 44.380 42.059 0.069 0.000 1.324 12 L HN 0.535 nan 8.230 nan 0.000 0.406 13 S N 4.381 120.131 115.700 0.085 0.000 2.647 13 S HA 0.911 5.380 4.470 -0.002 0.000 0.300 13 S C -0.862 173.760 174.600 0.037 0.000 1.129 13 S CA -0.397 57.840 58.200 0.063 0.000 1.029 13 S CB 0.628 63.866 63.200 0.063 0.000 1.007 13 S HN 0.574 nan 8.310 nan 0.000 0.484 14 I N 1.154 121.736 120.570 0.020 0.000 3.279 14 I HA 0.639 4.808 4.170 -0.002 0.000 0.315 14 I C -1.157 174.957 176.117 -0.006 0.000 1.225 14 I CA -1.004 60.298 61.300 0.003 0.000 0.947 14 I CB 1.200 39.191 38.000 -0.014 0.000 1.293 14 I HN 0.278 nan 8.210 nan 0.000 0.468 15 Q N 1.099 120.891 119.800 -0.014 0.000 2.230 15 Q HA 0.349 4.688 4.340 -0.002 0.000 0.253 15 Q C -0.631 175.350 176.000 -0.032 0.000 0.919 15 Q CA -0.659 55.132 55.803 -0.021 0.000 0.908 15 Q CB 1.506 30.233 28.738 -0.018 0.000 1.245 15 Q HN 0.719 nan 8.270 nan 0.000 0.437 16 E N 0.018 120.196 120.200 -0.036 0.000 2.900 16 E HA -0.042 4.307 4.350 -0.002 0.000 0.259 16 E C 0.626 177.201 176.600 -0.042 0.000 0.918 16 E CA 1.351 57.725 56.400 -0.042 0.000 0.960 16 E CB 0.043 29.716 29.700 -0.045 0.000 0.908 16 E HN 0.862 nan 8.360 nan 0.000 0.511 17 G N 3.413 112.184 108.800 -0.049 0.000 2.213 17 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.236 17 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.236 17 G C 0.000 174.869 174.900 -0.052 0.000 0.991 17 G CA 0.209 45.280 45.100 -0.047 0.000 0.629 17 G HN 0.594 nan 8.290 nan 0.000 0.517 18 E N 1.056 121.222 120.200 -0.056 0.000 2.390 18 E HA 0.358 4.707 4.350 -0.002 0.000 0.261 18 E C -0.240 176.301 176.600 -0.099 0.000 1.076 18 E CA -0.316 56.048 56.400 -0.060 0.000 0.905 18 E CB 0.423 30.093 29.700 -0.049 0.000 0.984 18 E HN 0.347 nan 8.360 nan 0.000 0.427 19 N N 1.679 120.323 118.700 -0.094 0.000 2.405 19 N HA 0.499 5.238 4.740 -0.002 0.000 0.299 19 N C -0.761 174.660 175.510 -0.148 0.000 1.075 19 N CA -0.524 52.429 53.050 -0.163 0.000 0.884 19 N CB 1.484 39.937 38.487 -0.057 0.000 1.194 19 N HN 0.314 nan 8.380 nan 0.000 0.491 20 L N -1.947 119.095 121.223 -0.302 0.000 2.506 20 L HA 0.711 5.050 4.340 -0.002 0.000 0.257 20 L C -0.769 175.962 176.870 -0.232 0.000 0.964 20 L CA -0.626 54.092 54.840 -0.203 0.000 0.836 20 L CB 1.956 43.895 42.059 -0.199 0.000 1.384 20 L HN 0.244 nan 8.230 nan 0.000 0.410 21 T N 1.849 116.323 114.554 -0.133 0.000 2.841 21 T HA 0.766 5.115 4.350 -0.002 0.000 0.283 21 T C -0.494 173.849 174.700 -0.595 0.000 1.000 21 T CA -0.451 61.475 62.100 -0.290 0.000 0.977 21 T CB 1.916 70.686 68.868 -0.164 0.000 0.979 21 T HN 0.986 nan 8.240 nan 0.000 0.446 22 V N 0.926 120.409 119.914 -0.718 0.000 2.864 22 V HA 0.846 4.965 4.120 -0.002 0.000 0.314 22 V C -1.881 173.846 176.094 -0.610 0.000 1.073 22 V CA -1.077 60.835 62.300 -0.646 0.000 0.956 22 V CB 1.445 33.110 31.823 -0.263 0.000 1.023 22 V HN 0.844 nan 8.190 nan 0.000 0.435 23 Y N 1.867 122.276 120.300 0.182 0.000 2.485 23 Y HA 0.787 5.335 4.550 -0.002 0.000 0.345 23 Y C 0.027 176.095 175.900 0.279 0.000 0.998 23 Y CA -0.682 57.553 58.100 0.225 0.000 1.059 23 Y CB 2.051 40.590 38.460 0.133 0.000 1.234 23 Y HN 0.959 nan 8.280 nan 0.000 0.461 24 c N 2.996 121.842 118.600 0.411 0.000 2.442 24 c HA 0.629 5.198 4.570 -0.002 0.000 0.335 24 c C -1.305 172.876 174.090 0.152 0.000 1.134 24 c CA -0.692 55.747 56.329 0.184 0.000 1.344 24 c CB -0.867 41.635 42.510 -0.012 0.000 1.956 24 c HN 1.013 nan 8.230 nan 0.000 0.438 25 N N 2.579 121.345 118.700 0.110 0.000 2.240 25 N HA 0.756 5.495 4.740 -0.002 0.000 0.302 25 N C -1.185 174.389 175.510 0.106 0.000 1.106 25 N CA -0.225 52.895 53.050 0.116 0.000 0.778 25 N CB 2.222 40.772 38.487 0.106 0.000 1.431 25 N HN 0.658 nan 8.380 nan 0.000 0.479 26 S N -0.831 114.955 115.700 0.143 0.000 2.697 26 S HA 0.454 4.923 4.470 -0.002 0.000 0.289 26 S C 0.160 174.839 174.600 0.131 0.000 1.149 26 S CA -0.491 57.817 58.200 0.181 0.000 0.850 26 S CB 1.460 64.884 63.200 0.372 0.000 1.151 26 S HN 0.469 nan 8.310 nan 0.000 0.491 27 S N 0.687 116.451 115.700 0.107 0.000 2.524 27 S HA 0.305 4.774 4.470 -0.002 0.000 0.215 27 S C 0.309 174.930 174.600 0.034 0.000 0.986 27 S CA 0.541 58.776 58.200 0.059 0.000 0.911 27 S CB -0.321 62.903 63.200 0.041 0.000 0.805 27 S HN 0.823 nan 8.310 nan 0.000 0.501 28 S N 0.143 115.866 115.700 0.038 0.000 2.634 28 S HA 0.761 5.230 4.470 -0.002 0.000 0.296 28 S C -0.675 173.879 174.600 -0.077 0.000 1.104 28 S CA -0.758 57.406 58.200 -0.060 0.000 0.920 28 S CB 1.489 64.601 63.200 -0.146 0.000 1.111 28 S HN 0.053 nan 8.310 nan 0.000 0.493 29 V N 1.904 121.731 119.914 -0.144 0.000 2.530 29 V HA 0.395 4.514 4.120 -0.002 0.000 0.282 29 V C -0.956 174.994 176.094 -0.240 0.000 1.048 29 V CA -0.239 62.005 62.300 -0.094 0.000 0.997 29 V CB -0.103 31.674 31.823 -0.077 0.000 0.987 29 V HN 0.754 nan 8.190 nan 0.000 0.477 30 F N 2.706 122.694 119.950 0.064 0.000 2.427 30 F HA 0.297 4.823 4.527 -0.002 0.000 0.346 30 F C 1.540 177.429 175.800 0.150 0.000 1.120 30 F CA -0.198 57.871 58.000 0.114 0.000 1.033 30 F CB 2.010 41.108 39.000 0.163 0.000 1.126 30 F HN 0.607 nan 8.300 nan 0.000 0.462 31 S N 1.054 116.882 115.700 0.213 0.000 2.382 31 S HA -0.047 4.422 4.470 -0.002 0.000 0.228 31 S C 0.557 175.297 174.600 0.234 0.000 1.027 31 S CA 0.905 59.210 58.200 0.175 0.000 0.991 31 S CB -0.372 62.881 63.200 0.089 0.000 0.823 31 S HN 0.640 nan 8.310 nan 0.000 0.469 32 S N -0.445 115.389 115.700 0.223 0.000 2.570 32 S HA 0.760 5.229 4.470 -0.002 0.000 0.270 32 S C -1.298 173.282 174.600 -0.033 0.000 1.149 32 S CA -0.975 57.284 58.200 0.098 0.000 0.837 32 S CB 1.704 64.921 63.200 0.029 0.000 1.124 32 S HN 0.569 nan 8.310 nan 0.000 0.465 33 L N 0.673 121.733 121.223 -0.273 0.000 2.434 33 L HA 0.742 5.081 4.340 -0.002 0.000 0.260 33 L C -1.848 174.761 176.870 -0.435 0.000 0.983 33 L CA -0.372 54.210 54.840 -0.430 0.000 0.820 33 L CB 2.206 43.885 42.059 -0.633 0.000 1.361 33 L HN 0.853 nan 8.230 nan 0.000 0.410 34 Q N 1.995 121.525 119.800 -0.451 0.000 2.377 34 Q HA 0.548 4.887 4.340 -0.002 0.000 0.271 34 Q C -1.923 173.793 176.000 -0.473 0.000 1.077 34 Q CA 0.002 55.553 55.803 -0.420 0.000 0.820 34 Q CB 2.211 30.742 28.738 -0.344 0.000 1.347 34 Q HN 0.495 nan 8.270 nan 0.000 0.444 35 W N 1.089 122.137 121.300 -0.420 0.000 2.627 35 W HA 0.643 5.302 4.660 -0.002 0.000 0.339 35 W C -0.925 175.376 176.519 -0.362 0.000 1.058 35 W CA -0.301 56.912 57.345 -0.219 0.000 1.223 35 W CB 1.112 30.517 29.460 -0.091 0.000 1.389 35 W HN 0.502 nan 8.180 nan 0.000 0.541 36 Y N 0.887 121.349 120.300 0.270 0.000 2.545 36 Y HA 0.543 5.092 4.550 -0.002 0.000 0.348 36 Y C -0.101 175.881 175.900 0.137 0.000 1.002 36 Y CA -1.574 56.626 58.100 0.167 0.000 1.039 36 Y CB 2.208 40.758 38.460 0.149 0.000 1.271 36 Y HN 0.239 nan 8.280 nan 0.000 0.467 37 R N 2.314 122.897 120.500 0.138 0.000 2.494 37 R HA 0.422 4.761 4.340 -0.002 0.000 0.305 37 R C -1.421 174.831 176.300 -0.081 0.000 0.959 37 R CA -0.612 55.389 56.100 -0.164 0.000 0.864 37 R CB 1.505 31.641 30.300 -0.273 0.000 1.159 37 R HN 0.840 nan 8.270 nan 0.000 0.446 38 Q N 3.014 122.733 119.800 -0.136 0.000 2.340 38 Q HA 0.238 4.577 4.340 -0.002 0.000 0.268 38 Q C -1.127 174.824 176.000 -0.081 0.000 1.031 38 Q CA -0.809 54.950 55.803 -0.074 0.000 0.804 38 Q CB 1.865 30.571 28.738 -0.053 0.000 1.286 38 Q HN 0.508 nan 8.270 nan 0.000 0.448 39 E N 3.352 123.523 120.200 -0.049 0.000 2.242 39 E HA 0.409 4.758 4.350 -0.002 0.000 0.275 39 E C -2.416 174.173 176.600 -0.019 0.000 1.002 39 E CA -2.242 54.140 56.400 -0.029 0.000 0.841 39 E CB 1.091 30.780 29.700 -0.018 0.000 1.109 39 E HN 0.459 nan 8.360 nan 0.000 0.394 40 P HA 0.121 nan 4.420 nan 0.000 0.267 40 P C 0.429 177.727 177.300 -0.004 0.000 1.205 40 P CA 0.434 63.532 63.100 -0.003 0.000 0.765 40 P CB 0.427 32.134 31.700 0.012 0.000 0.828 41 G N 1.452 110.246 108.800 -0.010 0.000 2.147 41 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.244 41 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.244 41 G C -0.159 174.734 174.900 -0.012 0.000 1.005 41 G CA -0.215 44.879 45.100 -0.009 0.000 0.713 41 G HN 0.583 nan 8.290 nan 0.000 0.515 42 E N -0.753 119.437 120.200 -0.016 0.000 2.416 42 E HA 0.580 4.929 4.350 -0.002 0.000 0.273 42 E C 0.428 177.014 176.600 -0.022 0.000 0.935 42 E CA -0.640 55.751 56.400 -0.015 0.000 0.784 42 E CB 1.395 31.089 29.700 -0.010 0.000 1.301 42 E HN 0.487 nan 8.360 nan 0.000 0.454 43 G N 1.818 110.609 108.800 -0.015 0.000 2.406 43 G HA2 0.340 4.299 3.960 -0.002 0.000 0.251 43 G HA3 0.340 4.299 3.960 -0.002 0.000 0.251 43 G C -2.285 172.614 174.900 -0.001 0.000 1.271 43 G CA -0.649 44.442 45.100 -0.016 0.000 0.859 43 G HN 0.144 nan 8.290 nan 0.000 0.540 44 P HA 0.174 nan 4.420 nan 0.000 0.267 44 P C -0.325 177.063 177.300 0.148 0.000 1.200 44 P CA -0.329 62.800 63.100 0.049 0.000 0.772 44 P CB 1.002 32.693 31.700 -0.015 0.000 0.855 45 V N 4.134 124.149 119.914 0.170 0.000 2.394 45 V HA 0.163 4.282 4.120 -0.002 0.000 0.282 45 V C 0.257 176.449 176.094 0.163 0.000 1.031 45 V CA -0.808 61.580 62.300 0.147 0.000 0.881 45 V CB 1.270 33.132 31.823 0.066 0.000 0.982 45 V HN 0.397 nan 8.190 nan 0.000 0.451 46 L N 5.826 127.093 121.223 0.074 0.000 2.410 46 L HA 0.277 4.616 4.340 -0.002 0.000 0.273 46 L C 0.595 177.346 176.870 -0.199 0.000 1.144 46 L CA 0.796 55.485 54.840 -0.251 0.000 0.863 46 L CB 0.336 42.284 42.059 -0.184 0.000 1.140 46 L HN 0.613 nan 8.230 nan 0.000 0.463 47 L N 4.926 125.988 121.223 -0.269 0.000 2.349 47 L HA 0.354 4.693 4.340 -0.002 0.000 0.200 47 L C 0.211 176.916 176.870 -0.275 0.000 1.064 47 L CA 0.135 54.885 54.840 -0.149 0.000 0.821 47 L CB 0.010 42.076 42.059 0.012 0.000 1.027 47 L HN 0.476 nan 8.230 nan 0.000 0.476 48 V N -1.047 118.593 119.914 -0.457 0.000 3.120 48 V HA 0.427 4.546 4.120 -0.002 0.000 0.303 48 V C -1.323 174.528 176.094 -0.405 0.000 1.238 48 V CA -0.337 61.668 62.300 -0.492 0.000 1.008 48 V CB 2.600 33.874 31.823 -0.916 0.000 1.064 48 V HN 0.061 nan 8.190 nan 0.000 0.434 49 T N 3.835 118.214 114.554 -0.291 0.000 2.807 49 T HA 0.666 5.015 4.350 -0.002 0.000 0.279 49 T C -0.705 173.864 174.700 -0.219 0.000 0.993 49 T CA -0.298 61.651 62.100 -0.253 0.000 0.970 49 T CB 1.431 70.192 68.868 -0.178 0.000 0.950 49 T HN 1.004 nan 8.240 nan 0.000 0.441 50 V N 1.641 121.386 119.914 -0.282 0.000 2.667 50 V HA 0.799 4.918 4.120 -0.002 0.000 0.308 50 V C -0.050 175.926 176.094 -0.197 0.000 1.048 50 V CA -0.571 61.574 62.300 -0.259 0.000 0.928 50 V CB 1.635 33.254 31.823 -0.340 0.000 1.004 50 V HN 0.651 nan 8.190 nan 0.000 0.444 51 V N 1.407 121.371 119.914 0.082 0.000 3.251 51 V HA 0.181 4.300 4.120 -0.002 0.000 0.239 51 V C 0.962 177.292 176.094 0.393 0.000 1.332 51 V CA 1.022 63.465 62.300 0.239 0.000 1.224 51 V CB 0.823 32.713 31.823 0.111 0.000 1.004 51 V HN 0.964 nan 8.190 nan 0.000 0.464 52 T N 1.963 116.713 114.554 0.327 0.000 2.771 52 T HA 0.504 4.853 4.350 -0.002 0.000 0.291 52 T C 0.544 175.351 174.700 0.179 0.000 0.954 52 T CA 0.103 62.324 62.100 0.201 0.000 1.045 52 T CB 1.182 70.124 68.868 0.122 0.000 0.917 52 T HN 0.437 nan 8.240 nan 0.000 0.484 53 G N 1.069 109.849 108.800 -0.033 0.000 2.202 53 G HA2 0.372 4.331 3.960 -0.002 0.000 0.251 53 G HA3 0.372 4.331 3.960 -0.002 0.000 0.251 53 G C 1.178 176.070 174.900 -0.013 0.000 1.219 53 G CA 0.103 45.113 45.100 -0.151 0.000 0.943 53 G HN 1.288 nan 8.290 nan 0.000 0.465 54 G N 1.683 110.502 108.800 0.033 0.000 2.217 54 G HA2 -0.264 3.694 3.960 -0.002 0.000 0.246 54 G HA3 -0.264 3.694 3.960 -0.002 0.000 0.246 54 G C 0.503 175.471 174.900 0.113 0.000 0.990 54 G CA 0.505 45.646 45.100 0.068 0.000 0.627 54 G HN 1.264 nan 8.290 nan 0.000 0.522 55 E N 0.504 120.805 120.200 0.167 0.000 2.413 55 E HA 0.456 4.805 4.350 -0.002 0.000 0.263 55 E C -0.147 176.546 176.600 0.154 0.000 1.015 55 E CA -0.339 56.153 56.400 0.153 0.000 0.916 55 E CB 1.435 31.227 29.700 0.154 0.000 0.947 55 E HN 0.269 nan 8.360 nan 0.000 0.440 56 V N 3.221 123.201 119.914 0.109 0.000 2.513 56 V HA 0.417 4.536 4.120 -0.002 0.000 0.299 56 V C -0.016 176.140 176.094 0.103 0.000 1.035 56 V CA -0.748 61.613 62.300 0.101 0.000 0.889 56 V CB 1.590 33.448 31.823 0.058 0.000 0.988 56 V HN 0.683 nan 8.190 nan 0.000 0.440 57 K N 2.851 123.337 120.400 0.143 0.000 2.477 57 K HA 0.678 4.996 4.320 -0.002 0.000 0.255 57 K C -1.265 175.446 176.600 0.186 0.000 0.952 57 K CA -0.974 55.411 56.287 0.163 0.000 0.826 57 K CB 2.829 35.438 32.500 0.181 0.000 1.331 57 K HN 0.539 nan 8.250 nan 0.000 0.437 58 K N 2.162 122.643 120.400 0.135 0.000 2.378 58 K HA 0.561 4.880 4.320 -0.002 0.000 0.252 58 K C -1.469 175.195 176.600 0.107 0.000 0.931 58 K CA -0.883 55.444 56.287 0.067 0.000 0.794 58 K CB 1.324 33.834 32.500 0.017 0.000 1.181 58 K HN 0.159 nan 8.250 nan 0.000 0.425 59 L N 3.645 124.920 121.223 0.087 0.000 2.543 59 L HA 0.313 4.652 4.340 -0.002 0.000 0.265 59 L C 0.337 177.227 176.870 0.033 0.000 0.945 59 L CA -0.679 54.222 54.840 0.100 0.000 0.869 59 L CB 1.329 43.513 42.059 0.209 0.000 1.294 59 L HN 0.689 nan 8.230 nan 0.000 0.405 60 K N 2.080 122.491 120.400 0.018 0.000 1.691 60 K HA -0.310 4.009 4.320 -0.002 0.000 0.123 60 K C 1.067 177.642 176.600 -0.042 0.000 1.045 60 K CA 1.930 58.213 56.287 -0.006 0.000 0.330 60 K CB -0.451 32.051 32.500 0.005 0.000 0.652 60 K HN 0.634 nan 8.250 nan 0.000 0.869 61 R N 0.880 121.340 120.500 -0.066 0.000 2.310 61 R HA 0.126 4.465 4.340 -0.002 0.000 0.202 61 R C -0.118 176.068 176.300 -0.190 0.000 0.933 61 R CA -0.050 55.984 56.100 -0.109 0.000 1.054 61 R CB 0.043 30.282 30.300 -0.102 0.000 0.985 61 R HN 0.040 nan 8.270 nan 0.000 0.489 62 L N -0.040 121.039 121.223 -0.240 0.000 2.334 62 L HA 0.361 4.700 4.340 -0.002 0.000 0.275 62 L C 0.068 176.599 176.870 -0.565 0.000 1.036 62 L CA 0.026 54.582 54.840 -0.474 0.000 0.807 62 L CB 1.971 43.678 42.059 -0.587 0.000 1.231 62 L HN -0.192 nan 8.230 nan 0.000 0.438 63 T N 2.475 116.610 114.554 -0.697 0.000 2.937 63 T HA 0.597 4.946 4.350 -0.002 0.000 0.297 63 T C -0.799 173.518 174.700 -0.637 0.000 0.991 63 T CA -0.274 61.533 62.100 -0.487 0.000 0.990 63 T CB 0.478 69.241 68.868 -0.176 0.000 0.991 63 T HN 0.052 nan 8.240 nan 0.000 0.440 64 F N 1.923 121.799 119.950 -0.124 0.000 2.421 64 F HA 0.590 5.116 4.527 -0.002 0.000 0.337 64 F C 0.736 176.525 175.800 -0.018 0.000 1.105 64 F CA -0.904 57.017 58.000 -0.133 0.000 1.049 64 F CB 1.326 40.259 39.000 -0.112 0.000 1.139 64 F HN 0.188 nan 8.300 nan 0.000 0.479 65 Q N 2.391 122.313 119.800 0.203 0.000 2.323 65 Q HA 0.337 4.676 4.340 -0.002 0.000 0.271 65 Q C -1.671 174.526 176.000 0.327 0.000 1.048 65 Q CA -0.778 55.152 55.803 0.212 0.000 0.792 65 Q CB 3.081 31.904 28.738 0.141 0.000 1.280 65 Q HN 0.511 nan 8.270 nan 0.000 0.441 66 F N 1.395 121.426 119.950 0.136 0.000 2.410 66 F HA 0.458 4.984 4.527 -0.002 0.000 0.349 66 F C 0.732 176.591 175.800 0.098 0.000 1.117 66 F CA -0.888 57.185 58.000 0.122 0.000 1.104 66 F CB 0.994 40.051 39.000 0.095 0.000 1.122 66 F HN 0.603 nan 8.300 nan 0.000 0.483 67 G N 4.296 113.246 108.800 0.250 0.000 2.630 67 G HA2 -0.028 3.931 3.960 -0.002 0.000 0.236 67 G HA3 -0.028 3.931 3.960 -0.002 0.000 0.236 67 G C 0.747 175.589 174.900 -0.097 0.000 1.248 67 G CA -0.398 44.736 45.100 0.057 0.000 0.844 67 G HN 0.675 nan 8.290 nan 0.000 0.588 68 D N 1.275 121.643 120.400 -0.053 0.000 2.144 68 D HA -0.125 4.514 4.640 -0.002 0.000 0.199 68 D C 2.401 178.626 176.300 -0.124 0.000 0.984 68 D CA 1.616 55.571 54.000 -0.075 0.000 0.834 68 D CB -0.048 40.732 40.800 -0.033 0.000 0.955 68 D HN 0.421 nan 8.370 nan 0.000 0.465 69 A N 0.121 122.874 122.820 -0.111 0.000 2.278 69 A HA 0.086 4.405 4.320 -0.002 0.000 0.212 69 A C 0.718 178.195 177.584 -0.178 0.000 1.213 69 A CA -0.079 51.890 52.037 -0.113 0.000 0.840 69 A CB -0.306 18.661 19.000 -0.056 0.000 0.866 69 A HN 0.167 nan 8.150 nan 0.000 0.489 70 R N -1.686 118.599 120.500 -0.358 0.000 3.770 70 R HA -0.200 4.139 4.340 -0.002 0.000 0.305 70 R C 0.417 176.651 176.300 -0.109 0.000 1.184 70 R CA 1.458 57.182 56.100 -0.627 0.000 0.823 70 R CB -1.900 28.040 30.300 -0.600 0.000 1.285 70 R HN 0.586 nan 8.270 nan 0.000 0.499 71 K N 0.254 120.668 120.400 0.023 0.000 2.380 71 K HA 0.054 4.373 4.320 -0.002 0.000 0.198 71 K C -0.143 176.585 176.600 0.215 0.000 1.070 71 K CA 0.852 57.240 56.287 0.168 0.000 1.040 71 K CB 0.554 33.106 32.500 0.087 0.000 0.903 71 K HN 0.402 nan 8.250 nan 0.000 0.549 72 D N -1.492 119.038 120.400 0.216 0.000 2.596 72 D HA 0.352 4.991 4.640 -0.002 0.000 0.262 72 D C -1.032 175.486 176.300 0.364 0.000 1.210 72 D CA -0.825 53.320 54.000 0.242 0.000 0.873 72 D CB 1.773 42.687 40.800 0.190 0.000 1.408 72 D HN -0.149 nan 8.370 nan 0.000 0.441 73 S N -0.667 115.241 115.700 0.346 0.000 2.550 73 S HA 0.746 5.215 4.470 -0.002 0.000 0.270 73 S C -1.593 173.300 174.600 0.488 0.000 1.145 73 S CA -0.553 57.908 58.200 0.435 0.000 0.852 73 S CB 1.145 64.578 63.200 0.388 0.000 1.119 73 S HN 0.968 nan 8.310 nan 0.000 0.465 74 S N 2.927 118.860 115.700 0.388 0.000 2.568 74 S HA 0.780 5.249 4.470 -0.002 0.000 0.293 74 S C -1.181 173.325 174.600 -0.158 0.000 1.089 74 S CA -0.814 57.491 58.200 0.176 0.000 0.945 74 S CB 1.470 64.734 63.200 0.106 0.000 1.077 74 S HN 0.918 nan 8.310 nan 0.000 0.485 75 L N 3.061 123.957 121.223 -0.546 0.000 2.342 75 L HA 0.486 4.825 4.340 -0.002 0.000 0.276 75 L C -0.795 175.724 176.870 -0.586 0.000 0.997 75 L CA -0.478 53.863 54.840 -0.831 0.000 0.838 75 L CB 1.098 42.323 42.059 -1.390 0.000 1.224 75 L HN 0.977 nan 8.230 nan 0.000 0.416 76 H N 6.373 125.098 119.070 -0.576 0.000 2.488 76 H HA 0.428 4.983 4.556 -0.002 0.000 0.322 76 H C -1.040 174.027 175.328 -0.435 0.000 1.078 76 H CA -0.605 55.187 56.048 -0.427 0.000 1.260 76 H CB 1.509 31.091 29.762 -0.300 0.000 1.425 76 H HN 0.568 nan 8.280 nan 0.000 0.471 77 I N 4.868 124.982 120.570 -0.761 0.000 2.339 77 I HA 0.090 4.259 4.170 -0.002 0.000 0.290 77 I C 0.194 175.915 176.117 -0.660 0.000 0.994 77 I CA -0.557 60.377 61.300 -0.611 0.000 1.191 77 I CB 1.699 39.435 38.000 -0.440 0.000 1.343 77 I HN 0.483 nan 8.210 nan 0.000 0.458 78 T N 5.251 119.551 114.554 -0.423 0.000 2.771 78 T HA 0.425 4.774 4.350 -0.002 0.000 0.291 78 T C 0.552 175.153 174.700 -0.165 0.000 0.954 78 T CA -0.139 61.813 62.100 -0.246 0.000 1.045 78 T CB 1.202 70.016 68.868 -0.089 0.000 0.917 78 T HN 0.850 nan 8.240 nan 0.000 0.484 79 A N 2.275 125.016 122.820 -0.131 0.000 2.416 79 A HA 0.082 4.401 4.320 -0.002 0.000 0.293 79 A C 0.828 178.353 177.584 -0.099 0.000 1.452 79 A CA 0.110 52.090 52.037 -0.094 0.000 0.738 79 A CB -1.975 16.986 19.000 -0.066 0.000 1.123 79 A HN 1.544 nan 8.150 nan 0.000 0.389 80 A N 0.685 123.435 122.820 -0.116 0.000 2.536 80 A HA 0.454 4.773 4.320 -0.002 0.000 0.234 80 A C 0.700 178.244 177.584 -0.066 0.000 1.076 80 A CA 1.160 53.136 52.037 -0.102 0.000 0.769 80 A CB 0.159 19.093 19.000 -0.109 0.000 1.020 80 A HN 1.027 nan 8.150 nan 0.000 0.508 81 Q N 0.332 120.103 119.800 -0.049 0.000 2.626 81 Q HA 0.289 4.627 4.340 -0.002 0.000 0.300 81 Q C -2.216 173.772 176.000 -0.020 0.000 0.988 81 Q CA -1.753 54.029 55.803 -0.035 0.000 0.761 81 Q CB 1.435 30.154 28.738 -0.033 0.000 1.494 81 Q HN 0.389 nan 8.270 nan 0.000 0.439 82 P HA -0.151 nan 4.420 nan 0.000 0.214 82 P C 0.973 178.274 177.300 0.002 0.000 1.163 82 P CA 1.649 64.740 63.100 -0.014 0.000 0.889 82 P CB -0.107 31.578 31.700 -0.025 0.000 0.790 83 G N -0.926 107.875 108.800 0.002 0.000 3.094 83 G HA2 -0.128 3.831 3.960 -0.002 0.000 0.208 83 G HA3 -0.128 3.831 3.960 -0.002 0.000 0.208 83 G C 0.741 175.661 174.900 0.034 0.000 1.189 83 G CA 0.188 45.296 45.100 0.013 0.000 0.856 83 G HN 0.187 nan 8.290 nan 0.000 0.510 84 D N -0.218 120.210 120.400 0.046 0.000 2.366 84 D HA 0.025 4.664 4.640 -0.002 0.000 0.205 84 D C 1.056 177.459 176.300 0.171 0.000 1.022 84 D CA 0.321 54.384 54.000 0.104 0.000 0.868 84 D CB 0.253 41.083 40.800 0.050 0.000 0.953 84 D HN 0.050 nan 8.370 nan 0.000 0.514 85 T N 0.889 115.504 114.554 0.101 0.000 2.933 85 T HA 0.415 4.764 4.350 -0.002 0.000 0.306 85 T C 0.619 175.363 174.700 0.074 0.000 1.045 85 T CA 0.589 62.751 62.100 0.103 0.000 1.143 85 T CB 0.981 69.884 68.868 0.058 0.000 1.003 85 T HN 0.279 nan 8.240 nan 0.000 0.540 86 G N 1.530 110.381 108.800 0.084 0.000 2.341 86 G HA2 0.353 4.311 3.960 -0.002 0.000 0.293 86 G HA3 0.353 4.311 3.960 -0.002 0.000 0.293 86 G C -2.109 172.770 174.900 -0.034 0.000 1.298 86 G CA -1.078 43.995 45.100 -0.046 0.000 0.868 86 G HN 0.743 nan 8.290 nan 0.000 0.540 87 L N 0.502 121.655 121.223 -0.117 0.000 2.264 87 L HA 0.783 5.122 4.340 -0.002 0.000 0.289 87 L C -1.256 175.531 176.870 -0.138 0.000 1.044 87 L CA -1.035 53.782 54.840 -0.040 0.000 0.807 87 L CB 0.453 42.501 42.059 -0.018 0.000 1.192 87 L HN 0.470 nan 8.230 nan 0.000 0.425 88 Y N 5.880 126.262 120.300 0.137 0.000 2.353 88 Y HA 0.572 5.121 4.550 -0.002 0.000 0.340 88 Y C -0.462 175.622 175.900 0.307 0.000 0.972 88 Y CA -0.386 57.863 58.100 0.249 0.000 1.157 88 Y CB 1.195 39.799 38.460 0.241 0.000 1.157 88 Y HN 0.442 nan 8.280 nan 0.000 0.495 89 L N 4.505 125.992 121.223 0.440 0.000 2.329 89 L HA 0.617 4.956 4.340 -0.002 0.000 0.279 89 L C -0.339 176.641 176.870 0.184 0.000 1.014 89 L CA -0.823 54.208 54.840 0.318 0.000 0.814 89 L CB 1.259 43.502 42.059 0.307 0.000 1.257 89 L HN 0.722 nan 8.230 nan 0.000 0.424 90 c N 1.352 119.789 118.600 -0.273 0.000 2.365 90 c HA 1.001 5.570 4.570 -0.002 0.000 0.349 90 c C 0.138 173.909 174.090 -0.532 0.000 1.191 90 c CA -0.617 55.251 56.329 -0.768 0.000 2.114 90 c CB 0.724 42.300 42.510 -1.556 0.000 2.367 90 c HN 0.971 nan 8.230 nan 0.000 0.530 91 A N 1.679 124.108 122.820 -0.651 0.000 2.520 91 A HA 0.945 5.264 4.320 -0.002 0.000 0.298 91 A C -0.340 176.873 177.584 -0.617 0.000 1.051 91 A CA 0.217 51.790 52.037 -0.773 0.000 0.690 91 A CB 1.266 19.580 19.000 -1.143 0.000 1.281 91 A HN 2.091 nan 8.150 nan 0.000 0.402 92 G N 0.066 108.540 108.800 -0.543 0.000 2.519 92 G HA2 0.736 4.695 3.960 -0.002 0.000 0.307 92 G HA3 0.736 4.695 3.960 -0.002 0.000 0.307 92 G C 0.037 174.946 174.900 0.014 0.000 1.266 92 G CA 0.001 44.866 45.100 -0.392 0.000 0.970 92 G HN 1.844 nan 8.290 nan 0.000 0.481 93 A N 0.015 122.925 122.820 0.149 0.000 2.573 93 A HA 0.507 4.826 4.320 -0.002 0.000 0.250 93 A C 1.020 178.708 177.584 0.174 0.000 1.049 93 A CA 0.787 52.908 52.037 0.140 0.000 0.767 93 A CB -0.147 18.927 19.000 0.123 0.000 0.965 93 A HN 1.478 nan 8.150 nan 0.000 0.514 94 G N 1.258 110.112 108.800 0.091 0.000 2.348 94 G HA2 0.427 4.386 3.960 -0.002 0.000 0.312 94 G HA3 0.427 4.386 3.960 -0.002 0.000 0.312 94 G C 0.970 175.884 174.900 0.024 0.000 1.126 94 G CA 0.269 45.407 45.100 0.065 0.000 0.865 94 G HN 1.319 nan 8.290 nan 0.000 0.474 95 S N 1.326 117.025 115.700 -0.003 0.000 2.474 95 S HA -0.091 4.378 4.470 -0.002 0.000 0.235 95 S C 1.182 175.780 174.600 -0.003 0.000 0.997 95 S CA 0.733 58.925 58.200 -0.014 0.000 0.949 95 S CB 0.104 63.281 63.200 -0.039 0.000 0.766 95 S HN 0.474 nan 8.310 nan 0.000 0.517 96 Q N 0.742 120.546 119.800 0.007 0.000 2.201 96 Q HA 0.380 4.719 4.340 -0.002 0.000 0.217 96 Q C 1.032 177.041 176.000 0.015 0.000 0.860 96 Q CA 0.406 56.215 55.803 0.010 0.000 0.984 96 Q CB 0.069 28.814 28.738 0.011 0.000 1.095 96 Q HN 0.723 nan 8.270 nan 0.000 0.477 97 G N 1.739 110.549 108.800 0.017 0.000 2.131 97 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.223 97 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.223 97 G C 0.013 174.928 174.900 0.026 0.000 0.990 97 G CA 0.352 45.464 45.100 0.019 0.000 0.671 97 G HN 0.570 nan 8.290 nan 0.000 0.521 98 N N -1.483 117.236 118.700 0.032 0.000 3.102 98 N HA 0.762 5.501 4.740 -0.002 0.000 0.299 98 N C -0.450 175.081 175.510 0.034 0.000 1.482 98 N CA -1.396 51.679 53.050 0.040 0.000 0.785 98 N CB 1.268 39.786 38.487 0.051 0.000 1.680 98 N HN 0.079 nan 8.380 nan 0.000 0.594 99 L N 0.974 122.214 121.223 0.029 0.000 2.307 99 L HA 0.428 4.767 4.340 -0.002 0.000 0.282 99 L C -0.343 176.511 176.870 -0.027 0.000 1.051 99 L CA -1.090 53.714 54.840 -0.060 0.000 0.804 99 L CB 1.280 43.208 42.059 -0.218 0.000 1.197 99 L HN 0.494 nan 8.230 nan 0.000 0.431 100 I N 3.067 123.603 120.570 -0.057 0.000 2.312 100 I HA 0.234 4.403 4.170 -0.002 0.000 0.291 100 I C -0.231 175.797 176.117 -0.147 0.000 1.031 100 I CA 0.109 61.414 61.300 0.008 0.000 1.293 100 I CB 0.453 38.541 38.000 0.146 0.000 1.403 100 I HN 0.342 nan 8.210 nan 0.000 0.484 101 F N 3.364 123.279 119.950 -0.059 0.000 2.443 101 F HA 0.570 5.096 4.527 -0.002 0.000 0.335 101 F C 1.181 176.926 175.800 -0.091 0.000 1.104 101 F CA -0.277 57.663 58.000 -0.100 0.000 1.013 101 F CB 1.856 40.795 39.000 -0.100 0.000 1.136 101 F HN 0.523 nan 8.300 nan 0.000 0.470 102 G N 2.488 111.326 108.800 0.063 0.000 2.651 102 G HA2 0.168 4.127 3.960 -0.002 0.000 0.260 102 G HA3 0.168 4.127 3.960 -0.002 0.000 0.260 102 G C 0.489 175.436 174.900 0.078 0.000 1.216 102 G CA -0.526 44.596 45.100 0.035 0.000 0.913 102 G HN 0.606 nan 8.290 nan 0.000 0.535 103 K N -0.001 120.422 120.400 0.038 0.000 2.393 103 K HA 0.236 4.555 4.320 -0.002 0.000 0.193 103 K C 1.036 177.635 176.600 -0.001 0.000 1.026 103 K CA 0.757 57.053 56.287 0.014 0.000 1.064 103 K CB 0.434 32.935 32.500 0.002 0.000 0.833 103 K HN 1.030 nan 8.250 nan 0.000 0.521 104 G N 0.814 109.632 108.800 0.029 0.000 2.587 104 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.686 104 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.686 104 G C -0.913 173.999 174.900 0.020 0.000 1.236 104 G CA -0.986 44.144 45.100 0.050 0.000 0.820 104 G HN -0.042 nan 8.290 nan 0.000 0.645 105 T N 1.552 116.165 114.554 0.098 0.000 2.815 105 T HA 0.495 4.843 4.350 -0.002 0.000 0.289 105 T C 0.253 175.005 174.700 0.087 0.000 1.000 105 T CA -0.531 61.598 62.100 0.047 0.000 0.958 105 T CB 1.430 70.367 68.868 0.114 0.000 0.944 105 T HN 0.658 nan 8.240 nan 0.000 0.442 106 K N 3.894 124.272 120.400 -0.037 0.000 2.284 106 K HA 0.379 4.698 4.320 -0.002 0.000 0.287 106 K C -0.798 175.900 176.600 0.163 0.000 1.081 106 K CA -0.695 55.644 56.287 0.086 0.000 0.910 106 K CB 0.363 32.926 32.500 0.106 0.000 1.088 106 K HN 0.321 nan 8.250 nan 0.000 0.478 107 L N 3.610 124.955 121.223 0.203 0.000 2.282 107 L HA 0.356 4.695 4.340 -0.002 0.000 0.288 107 L C -1.167 175.790 176.870 0.145 0.000 1.033 107 L CA 0.199 55.141 54.840 0.170 0.000 0.807 107 L CB 1.676 43.849 42.059 0.190 0.000 1.209 107 L HN 0.530 nan 8.230 nan 0.000 0.423 108 S N 4.187 119.952 115.700 0.109 0.000 2.519 108 S HA 0.706 5.175 4.470 -0.002 0.000 0.309 108 S C -0.764 173.864 174.600 0.046 0.000 1.100 108 S CA -0.750 57.497 58.200 0.078 0.000 1.059 108 S CB 1.670 64.917 63.200 0.078 0.000 1.008 108 S HN 0.369 nan 8.310 nan 0.000 0.478 109 V N 3.557 123.489 119.914 0.030 0.000 2.370 109 V HA 0.353 4.472 4.120 -0.002 0.000 0.283 109 V C -0.050 176.042 176.094 -0.004 0.000 1.023 109 V CA -0.752 61.550 62.300 0.005 0.000 0.857 109 V CB 1.036 32.855 31.823 -0.006 0.000 0.985 109 V HN 0.755 nan 8.190 nan 0.000 0.443 110 K N 6.786 127.180 120.400 -0.010 0.000 2.248 110 K HA 0.382 4.701 4.320 -0.002 0.000 0.281 110 K C -2.495 174.080 176.600 -0.043 0.000 1.054 110 K CA -1.599 54.676 56.287 -0.021 0.000 0.903 110 K CB 1.210 33.704 32.500 -0.011 0.000 1.077 110 K HN 0.412 nan 8.250 nan 0.000 0.474 111 P HA -0.073 nan 4.420 nan 0.000 0.267 111 P C -0.795 176.448 177.300 -0.096 0.000 1.200 111 P CA -0.094 62.954 63.100 -0.087 0.000 0.772 111 P CB 0.534 32.162 31.700 -0.119 0.000 0.855 112 N N 2.473 121.118 118.700 -0.092 0.000 2.434 112 N HA 0.262 5.001 4.740 -0.002 0.000 0.272 112 N C -0.455 174.982 175.510 -0.122 0.000 1.040 112 N CA -0.257 52.740 53.050 -0.088 0.000 0.956 112 N CB 0.529 38.979 38.487 -0.061 0.000 1.108 112 N HN 0.255 nan 8.380 nan 0.000 0.481 113 I N 2.750 123.242 120.570 -0.129 0.000 2.406 113 I HA 0.180 4.349 4.170 -0.002 0.000 0.290 113 I C 1.384 177.452 176.117 -0.082 0.000 0.999 113 I CA -0.530 60.669 61.300 -0.169 0.000 1.124 113 I CB 1.842 39.702 38.000 -0.234 0.000 1.289 113 I HN 0.299 nan 8.210 nan 0.000 0.441 114 Q N 3.723 123.495 119.800 -0.047 0.000 2.046 114 Q HA -0.025 4.314 4.340 -0.002 0.000 0.200 114 Q C -0.014 176.005 176.000 0.032 0.000 0.975 114 Q CA 1.466 57.273 55.803 0.008 0.000 0.836 114 Q CB 0.047 28.810 28.738 0.041 0.000 0.896 114 Q HN 0.597 nan 8.270 nan 0.000 0.428 115 N N 1.481 120.227 118.700 0.076 0.000 2.804 115 N HA 0.252 4.991 4.740 -0.002 0.000 0.251 115 N C -2.554 173.019 175.510 0.104 0.000 1.250 115 N CA -0.949 52.158 53.050 0.095 0.000 0.820 115 N CB 1.412 39.973 38.487 0.122 0.000 1.156 115 N HN 0.090 nan 8.380 nan 0.000 0.512 116 P HA 0.125 nan 4.420 nan 0.000 0.267 116 P C -0.391 176.949 177.300 0.066 0.000 1.200 116 P CA 0.300 63.427 63.100 0.046 0.000 0.772 116 P CB 1.209 32.932 31.700 0.037 0.000 0.855 117 D N 1.688 122.133 120.400 0.074 0.000 3.060 117 D HA 0.178 4.817 4.640 -0.002 0.000 0.326 117 D C -2.456 173.894 176.300 0.084 0.000 1.253 117 D CA -1.554 52.490 54.000 0.075 0.000 0.737 117 D CB 0.116 40.966 40.800 0.083 0.000 1.260 117 D HN 0.160 nan 8.370 nan 0.000 0.542 118 P HA 0.277 nan 4.420 nan 0.000 0.258 118 P C -0.804 176.546 177.300 0.084 0.000 1.172 118 P CA 0.192 63.378 63.100 0.144 0.000 0.762 118 P CB 0.736 32.554 31.700 0.196 0.000 0.764 119 A N 3.470 126.300 122.820 0.017 0.000 2.555 119 A HA 0.495 4.814 4.320 -0.002 0.000 0.297 119 A C -1.169 176.190 177.584 -0.376 0.000 1.060 119 A CA -0.557 51.321 52.037 -0.264 0.000 0.710 119 A CB 1.313 20.162 19.000 -0.252 0.000 1.282 119 A HN 0.226 nan 8.150 nan 0.000 0.399 120 V N 2.691 122.215 119.914 -0.651 0.000 2.398 120 V HA 0.575 4.694 4.120 -0.002 0.000 0.286 120 V C -0.987 174.865 176.094 -0.403 0.000 1.026 120 V CA -0.343 61.723 62.300 -0.389 0.000 0.868 120 V CB 0.891 32.519 31.823 -0.326 0.000 0.982 120 V HN 0.759 nan 8.190 nan 0.000 0.443 121 Y N 2.040 122.363 120.300 0.038 0.000 2.509 121 Y HA 0.560 5.109 4.550 -0.001 0.000 0.341 121 Y C 0.221 176.173 175.900 0.087 0.000 1.038 121 Y CA -0.836 57.285 58.100 0.036 0.000 1.089 121 Y CB 1.674 40.162 38.460 0.047 0.000 1.241 121 Y HN 0.529 nan 8.280 nan 0.000 0.468 122 Q N 2.096 122.043 119.800 0.246 0.000 2.307 122 Q HA 0.562 4.901 4.340 -0.002 0.000 0.262 122 Q C -1.750 174.339 176.000 0.148 0.000 0.961 122 Q CA -0.680 55.231 55.803 0.180 0.000 0.882 122 Q CB 0.992 29.805 28.738 0.125 0.000 1.264 122 Q HN 0.645 nan 8.270 nan 0.000 0.446 123 L N 3.074 124.382 121.223 0.142 0.000 2.365 123 L HA 0.614 4.953 4.340 -0.002 0.000 0.267 123 L C -0.371 176.546 176.870 0.079 0.000 1.033 123 L CA -0.599 54.298 54.840 0.095 0.000 0.802 123 L CB 1.093 43.207 42.059 0.090 0.000 1.267 123 L HN 0.624 nan 8.230 nan 0.000 0.457 124 R N -0.056 120.474 120.500 0.050 0.000 2.628 124 R HA 0.416 4.755 4.340 -0.002 0.000 0.288 124 R C -1.326 174.987 176.300 0.023 0.000 0.980 124 R CA -0.790 55.335 56.100 0.041 0.000 0.891 124 R CB 0.939 31.260 30.300 0.035 0.000 1.188 124 R HN 0.512 nan 8.270 nan 0.000 0.450 125 D N 1.294 121.706 120.400 0.019 0.000 2.425 125 D HA -0.020 4.619 4.640 -0.002 0.000 0.247 125 D C 0.737 177.038 176.300 0.001 0.000 1.147 125 D CA 0.331 54.332 54.000 0.001 0.000 0.879 125 D CB 1.093 41.892 40.800 -0.003 0.000 1.179 125 D HN 0.589 nan 8.370 nan 0.000 0.456 126 S N 2.646 118.343 115.700 -0.006 0.000 2.603 126 S HA 0.006 4.474 4.470 -0.002 0.000 0.220 126 S C 1.252 175.849 174.600 -0.005 0.000 0.967 126 S CA 0.293 58.490 58.200 -0.005 0.000 0.920 126 S CB 0.193 63.387 63.200 -0.009 0.000 0.773 126 S HN 0.532 nan 8.310 nan 0.000 0.529 127 K N 0.438 120.834 120.400 -0.006 0.000 2.562 127 K HA 0.199 4.517 4.320 -0.002 0.000 0.218 127 K C 0.808 177.406 176.600 -0.003 0.000 1.374 127 K CA 0.566 56.849 56.287 -0.006 0.000 0.996 127 K CB 0.920 33.413 32.500 -0.011 0.000 1.127 127 K HN 0.446 nan 8.250 nan 0.000 0.603 128 S N -1.503 114.197 115.700 -0.000 0.000 3.362 128 S HA 0.544 5.013 4.470 -0.002 0.000 0.235 128 S C -0.359 174.247 174.600 0.010 0.000 1.026 128 S CA -0.521 57.681 58.200 0.004 0.000 1.257 128 S CB 1.417 64.618 63.200 0.002 0.000 1.187 128 S HN -0.073 nan 8.310 nan 0.000 0.660 129 S N 0.186 115.895 115.700 0.015 0.000 2.562 129 S HA 0.511 4.980 4.470 -0.002 0.000 0.274 129 S C -1.353 173.265 174.600 0.030 0.000 1.160 129 S CA -0.220 57.993 58.200 0.022 0.000 0.933 129 S CB 0.489 63.700 63.200 0.019 0.000 1.100 129 S HN 0.945 nan 8.310 nan 0.000 0.468 130 D N 2.185 122.609 120.400 0.039 0.000 5.134 130 D HA -0.204 4.435 4.640 -0.002 0.000 0.314 130 D C -0.670 175.668 176.300 0.063 0.000 2.492 130 D CA 1.972 56.004 54.000 0.054 0.000 1.177 130 D CB -0.307 40.524 40.800 0.052 0.000 1.155 130 D HN 1.166 nan 8.370 nan 0.000 1.318 131 K N -0.574 119.878 120.400 0.086 0.000 6.402 131 K HA -0.169 4.150 4.320 -0.002 0.000 0.650 131 K C -1.244 175.423 176.600 0.111 0.000 1.670 131 K CA 1.164 57.512 56.287 0.102 0.000 1.619 131 K CB -1.502 31.041 32.500 0.070 0.000 1.825 131 K HN 0.659 nan 8.250 nan 0.000 0.338 132 S N 1.564 117.367 115.700 0.171 0.000 2.599 132 S HA 0.800 5.269 4.470 -0.002 0.000 0.287 132 S C 0.073 174.833 174.600 0.267 0.000 1.105 132 S CA -0.399 57.907 58.200 0.176 0.000 0.899 132 S CB 2.218 65.511 63.200 0.155 0.000 1.100 132 S HN 1.029 nan 8.310 nan 0.000 0.482 133 V N -1.706 118.348 119.914 0.233 0.000 2.966 133 V HA 0.856 4.975 4.120 -0.002 0.000 0.317 133 V C -0.447 175.836 176.094 0.315 0.000 1.070 133 V CA -0.800 61.690 62.300 0.317 0.000 1.008 133 V CB 0.658 32.617 31.823 0.228 0.000 1.070 133 V HN 1.118 nan 8.190 nan 0.000 0.457 134 c N 3.791 122.622 118.600 0.385 0.000 2.408 134 c HA 0.703 5.272 4.570 -0.002 0.000 0.321 134 c C -0.319 174.028 174.090 0.428 0.000 1.245 134 c CA -0.506 56.043 56.329 0.367 0.000 1.523 134 c CB 0.503 43.230 42.510 0.360 0.000 2.178 134 c HN 0.949 nan 8.230 nan 0.000 0.488 135 L N 4.014 125.465 121.223 0.379 0.000 2.265 135 L HA 0.607 4.946 4.340 -0.002 0.000 0.289 135 L C -0.777 176.308 176.870 0.360 0.000 1.033 135 L CA -0.078 54.989 54.840 0.378 0.000 0.814 135 L CB 0.248 42.504 42.059 0.328 0.000 1.203 135 L HN 0.640 nan 8.230 nan 0.000 0.423 136 F N 5.227 125.260 119.950 0.138 0.000 2.385 136 F HA 0.683 5.209 4.527 -0.001 0.000 0.360 136 F C -0.197 175.698 175.800 0.157 0.000 1.122 136 F CA -0.084 57.851 58.000 -0.107 0.000 1.090 136 F CB 1.040 39.594 39.000 -0.742 0.000 1.150 136 F HN 0.560 nan 8.300 nan 0.000 0.472 137 T N 3.957 118.384 114.554 -0.212 0.000 2.864 137 T HA 0.357 4.706 4.350 -0.002 0.000 0.299 137 T C -0.641 173.974 174.700 -0.142 0.000 1.166 137 T CA -0.215 61.815 62.100 -0.118 0.000 1.007 137 T CB 1.129 70.046 68.868 0.083 0.000 1.219 137 T HN 0.620 nan 8.240 nan 0.000 0.506 138 D N -0.174 120.091 120.400 -0.226 0.000 2.946 138 D HA -0.142 4.497 4.640 -0.002 0.000 0.202 138 D C 0.117 176.310 176.300 -0.179 0.000 1.068 138 D CA 1.415 55.335 54.000 -0.133 0.000 1.011 138 D CB -1.960 38.885 40.800 0.074 0.000 1.105 138 D HN 0.518 nan 8.370 nan 0.000 0.425 139 F N 1.897 121.678 119.950 -0.280 0.000 2.440 139 F HA 0.416 4.942 4.527 -0.001 0.000 0.323 139 F C 1.077 176.800 175.800 -0.128 0.000 1.192 139 F CA -1.190 56.686 58.000 -0.206 0.000 1.252 139 F CB 0.245 39.066 39.000 -0.299 0.000 1.214 139 F HN -0.193 nan 8.300 nan 0.000 0.578 140 D N -0.530 119.936 120.400 0.111 0.000 2.358 140 D HA 0.150 4.789 4.640 -0.002 0.000 0.244 140 D C 0.504 176.830 176.300 0.043 0.000 1.163 140 D CA -0.565 53.447 54.000 0.019 0.000 0.945 140 D CB 1.026 41.846 40.800 0.034 0.000 1.152 140 D HN 0.504 nan 8.370 nan 0.000 0.451 141 S N -0.142 115.545 115.700 -0.022 0.000 2.603 141 S HA -0.089 4.380 4.470 -0.002 0.000 0.229 141 S C 1.258 175.886 174.600 0.046 0.000 0.972 141 S CA 0.364 58.558 58.200 -0.010 0.000 0.935 141 S CB -0.211 62.959 63.200 -0.049 0.000 0.769 141 S HN 0.431 nan 8.310 nan 0.000 0.536 142 Q N 0.697 120.535 119.800 0.064 0.000 2.398 142 Q HA 0.153 4.492 4.340 -0.002 0.000 0.204 142 Q C 0.505 176.564 176.000 0.098 0.000 0.932 142 Q CA 0.476 56.320 55.803 0.067 0.000 0.916 142 Q CB -0.018 28.750 28.738 0.051 0.000 1.024 142 Q HN 0.253 nan 8.270 nan 0.000 0.504 143 T N 1.712 116.362 114.554 0.159 0.000 2.901 143 T HA 0.237 4.586 4.350 -0.002 0.000 0.301 143 T C -0.133 174.666 174.700 0.166 0.000 1.012 143 T CA -0.262 61.941 62.100 0.173 0.000 1.135 143 T CB 0.346 69.368 68.868 0.257 0.000 0.936 143 T HN 0.075 nan 8.240 nan 0.000 0.539 144 N N 1.219 119.973 118.700 0.090 0.000 2.370 144 N HA 0.624 5.363 4.740 -0.002 0.000 0.303 144 N C -1.200 174.341 175.510 0.053 0.000 1.103 144 N CA -0.607 52.493 53.050 0.082 0.000 0.848 144 N CB 1.722 40.243 38.487 0.058 0.000 1.235 144 N HN 0.281 nan 8.380 nan 0.000 0.496 145 V N 0.954 120.917 119.914 0.081 0.000 2.444 145 V HA 0.538 4.656 4.120 -0.002 0.000 0.294 145 V C -0.293 175.857 176.094 0.094 0.000 1.022 145 V CA -0.564 61.793 62.300 0.095 0.000 0.850 145 V CB 1.424 33.341 31.823 0.157 0.000 0.992 145 V HN 0.663 nan 8.190 nan 0.000 0.426 146 S N 3.205 118.954 115.700 0.082 0.000 2.718 146 S HA 0.631 5.100 4.470 -0.002 0.000 0.300 146 S C -0.192 174.432 174.600 0.040 0.000 1.117 146 S CA -0.785 57.444 58.200 0.049 0.000 1.002 146 S CB 1.958 65.172 63.200 0.023 0.000 1.092 146 S HN 0.765 nan 8.310 nan 0.000 0.542 147 Q N 1.012 120.813 119.800 0.002 0.000 2.422 147 Q HA 0.486 4.825 4.340 -0.002 0.000 0.179 147 Q C 0.222 176.176 176.000 -0.076 0.000 1.119 147 Q CA -0.431 55.349 55.803 -0.037 0.000 1.063 147 Q CB 0.076 28.785 28.738 -0.047 0.000 2.493 147 Q HN 0.766 nan 8.270 nan 0.000 0.545 148 S N -1.519 114.109 115.700 -0.119 0.000 2.566 148 S HA 0.476 4.945 4.470 -0.002 0.000 0.298 148 S C 0.221 174.743 174.600 -0.129 0.000 1.083 148 S CA -0.823 57.288 58.200 -0.148 0.000 0.978 148 S CB 1.813 64.876 63.200 -0.229 0.000 1.073 148 S HN 0.499 nan 8.310 nan 0.000 0.491 149 K N 0.832 121.163 120.400 -0.115 0.000 2.103 149 K HA 0.095 4.414 4.320 -0.002 0.000 0.204 149 K C -0.188 176.341 176.600 -0.118 0.000 1.052 149 K CA 1.333 57.562 56.287 -0.097 0.000 0.945 149 K CB -0.219 32.236 32.500 -0.075 0.000 0.722 149 K HN 0.711 nan 8.250 nan 0.000 0.443 150 D N -0.631 119.677 120.400 -0.154 0.000 2.225 150 D HA 0.009 4.648 4.640 -0.002 0.000 0.249 150 D C 0.216 176.360 176.300 -0.259 0.000 1.052 150 D CA 0.021 53.912 54.000 -0.181 0.000 0.909 150 D CB 1.878 42.566 40.800 -0.187 0.000 1.186 150 D HN 0.028 nan 8.370 nan 0.000 0.431 151 S N 0.553 116.110 115.700 -0.237 0.000 2.461 151 S HA -0.135 4.334 4.470 -0.002 0.000 0.228 151 S C 0.666 174.971 174.600 -0.491 0.000 1.005 151 S CA 0.768 58.796 58.200 -0.288 0.000 0.942 151 S CB -0.030 63.072 63.200 -0.163 0.000 0.776 151 S HN 0.515 nan 8.310 nan 0.000 0.514 152 D N 0.327 120.458 120.400 -0.450 0.000 2.559 152 D HA 0.255 4.894 4.640 -0.002 0.000 0.234 152 D C -0.411 175.520 176.300 -0.614 0.000 1.226 152 D CA -0.323 53.359 54.000 -0.530 0.000 0.830 152 D CB 0.500 41.203 40.800 -0.162 0.000 1.028 152 D HN 0.127 nan 8.370 nan 0.000 0.492 153 V N 1.278 120.749 119.914 -0.740 0.000 2.417 153 V HA 0.345 4.464 4.120 -0.002 0.000 0.291 153 V C -1.070 174.483 176.094 -0.901 0.000 1.024 153 V CA -0.860 61.017 62.300 -0.705 0.000 0.861 153 V CB 0.728 32.289 31.823 -0.437 0.000 0.985 153 V HN 0.117 nan 8.190 nan 0.000 0.436 154 Y N 5.294 125.142 120.300 -0.753 0.000 2.328 154 Y HA 0.715 5.264 4.550 -0.002 0.000 0.337 154 Y C 0.102 175.500 175.900 -0.836 0.000 0.966 154 Y CA -0.654 56.889 58.100 -0.928 0.000 1.136 154 Y CB 1.356 38.878 38.460 -1.564 0.000 1.170 154 Y HN 0.442 nan 8.280 nan 0.000 0.470 155 I N 2.861 123.217 120.570 -0.356 0.000 2.545 155 I HA 0.459 4.627 4.170 -0.002 0.000 0.292 155 I C -0.059 176.062 176.117 0.005 0.000 1.040 155 I CA -0.942 60.268 61.300 -0.150 0.000 1.068 155 I CB 2.463 40.388 38.000 -0.127 0.000 1.251 155 I HN 0.578 nan 8.210 nan 0.000 0.424 156 T N -0.193 114.456 114.554 0.158 0.000 2.936 156 T HA 0.422 4.770 4.350 -0.002 0.000 0.282 156 T C -0.290 174.536 174.700 0.210 0.000 1.003 156 T CA -0.836 61.386 62.100 0.203 0.000 1.005 156 T CB 1.532 70.570 68.868 0.284 0.000 1.097 156 T HN 0.345 nan 8.240 nan 0.000 0.532 157 D N 0.830 121.335 120.400 0.175 0.000 2.354 157 D HA 0.242 4.881 4.640 -0.002 0.000 0.247 157 D C 0.127 176.543 176.300 0.194 0.000 1.138 157 D CA -0.424 53.676 54.000 0.167 0.000 0.958 157 D CB 0.743 41.616 40.800 0.122 0.000 1.144 157 D HN 0.733 nan 8.370 nan 0.000 0.458 158 K N -0.771 119.752 120.400 0.205 0.000 2.378 158 K HA 0.278 4.597 4.320 -0.002 0.000 0.288 158 K C 0.129 176.798 176.600 0.115 0.000 1.057 158 K CA -0.504 55.911 56.287 0.214 0.000 0.971 158 K CB 0.076 32.754 32.500 0.297 0.000 0.975 158 K HN 0.325 nan 8.250 nan 0.000 0.475 159 T N -0.500 114.106 114.554 0.086 0.000 2.944 159 T HA 0.472 4.821 4.350 -0.002 0.000 0.284 159 T C -0.080 174.605 174.700 -0.024 0.000 1.010 159 T CA -0.974 61.148 62.100 0.037 0.000 1.025 159 T CB 1.320 70.217 68.868 0.048 0.000 1.079 159 T HN 0.312 nan 8.240 nan 0.000 0.516 160 V N 2.231 122.121 119.914 -0.040 0.000 2.555 160 V HA 0.623 4.742 4.120 -0.002 0.000 0.302 160 V C -0.306 175.748 176.094 -0.066 0.000 1.038 160 V CA -0.981 61.267 62.300 -0.088 0.000 0.887 160 V CB 1.349 33.117 31.823 -0.093 0.000 0.991 160 V HN 0.968 nan 8.190 nan 0.000 0.434 161 L N 3.172 124.344 121.223 -0.085 0.000 2.365 161 L HA 0.788 5.127 4.340 -0.002 0.000 0.273 161 L C -1.292 175.542 176.870 -0.060 0.000 1.000 161 L CA -0.261 54.550 54.840 -0.049 0.000 0.819 161 L CB 2.141 44.187 42.059 -0.022 0.000 1.284 161 L HN 0.764 nan 8.230 nan 0.000 0.418 162 D N 4.854 125.235 120.400 -0.032 0.000 2.481 162 D HA 0.411 5.050 4.640 -0.002 0.000 0.246 162 D C -1.039 175.268 176.300 0.011 0.000 1.109 162 D CA -0.174 53.811 54.000 -0.026 0.000 0.845 162 D CB 1.383 42.163 40.800 -0.033 0.000 1.160 162 D HN 0.447 nan 8.370 nan 0.000 0.534 163 M N 4.505 124.132 119.600 0.045 0.000 2.088 163 M HA 0.333 4.812 4.480 -0.002 0.000 0.346 163 M C 1.327 177.654 176.300 0.046 0.000 1.111 163 M CA -0.868 54.465 55.300 0.056 0.000 1.017 163 M CB 1.730 34.385 32.600 0.091 0.000 1.568 163 M HN 0.245 nan 8.290 nan 0.000 0.445 164 R N 1.031 121.547 120.500 0.026 0.000 2.075 164 R HA -0.067 4.272 4.340 -0.002 0.000 0.230 164 R C 1.707 178.020 176.300 0.022 0.000 1.140 164 R CA 1.770 57.881 56.100 0.018 0.000 0.928 164 R CB -1.128 29.178 30.300 0.010 0.000 0.834 164 R HN 0.752 nan 8.270 nan 0.000 0.429 165 S N 0.079 115.790 115.700 0.018 0.000 2.906 165 S HA 0.139 4.607 4.470 -0.002 0.000 0.234 165 S C 1.425 176.035 174.600 0.018 0.000 0.973 165 S CA 0.291 58.500 58.200 0.014 0.000 1.036 165 S CB -0.189 63.015 63.200 0.006 0.000 0.798 165 S HN 0.241 nan 8.310 nan 0.000 0.498 166 M N -0.144 119.478 119.600 0.036 0.000 2.198 166 M HA 0.219 4.698 4.480 -0.002 0.000 0.326 166 M C -0.533 175.818 176.300 0.085 0.000 0.924 166 M CA 0.067 55.397 55.300 0.049 0.000 1.118 166 M CB 0.359 32.989 32.600 0.050 0.000 1.947 166 M HN 0.111 nan 8.290 nan 0.000 0.662 167 D N 0.461 120.907 120.400 0.077 0.000 3.076 167 D HA -0.193 4.446 4.640 -0.002 0.000 0.218 167 D C -0.487 175.875 176.300 0.103 0.000 1.156 167 D CA 0.925 54.964 54.000 0.066 0.000 0.921 167 D CB -1.670 39.156 40.800 0.044 0.000 1.113 167 D HN 0.312 nan 8.370 nan 0.000 0.418 168 F N 1.308 121.241 119.950 -0.028 0.000 2.394 168 F HA 0.400 4.926 4.527 -0.002 0.000 0.340 168 F C 0.589 176.363 175.800 -0.043 0.000 1.105 168 F CA -0.230 57.749 58.000 -0.035 0.000 1.124 168 F CB 0.710 39.691 39.000 -0.033 0.000 1.145 168 F HN -0.316 nan 8.300 nan 0.000 0.505 169 K N 3.723 123.714 120.400 -0.683 0.000 2.259 169 K HA 0.665 4.984 4.320 -0.002 0.000 0.252 169 K C -1.309 174.799 176.600 -0.819 0.000 0.936 169 K CA -0.933 55.036 56.287 -0.530 0.000 0.810 169 K CB 1.990 34.281 32.500 -0.349 0.000 1.143 169 K HN 0.629 nan 8.250 nan 0.000 0.427 170 S N 1.323 116.762 115.700 -0.434 0.000 2.572 170 S HA 0.349 4.817 4.470 -0.002 0.000 0.274 170 S C -0.750 173.665 174.600 -0.309 0.000 1.150 170 S CA -1.210 56.777 58.200 -0.354 0.000 0.944 170 S CB 1.022 64.179 63.200 -0.072 0.000 1.071 170 S HN 0.482 nan 8.310 nan 0.000 0.479 171 N N 1.933 120.345 118.700 -0.480 0.000 2.483 171 N HA 0.649 5.388 4.740 -0.002 0.000 0.269 171 N C -0.293 174.900 175.510 -0.528 0.000 1.209 171 N CA -0.114 52.595 53.050 -0.569 0.000 0.969 171 N CB 1.454 39.349 38.487 -0.988 0.000 1.173 171 N HN 0.934 nan 8.380 nan 0.000 0.475 172 S N -1.493 114.070 115.700 -0.228 0.000 2.565 172 S HA 0.732 5.201 4.470 -0.002 0.000 0.274 172 S C -1.438 173.294 174.600 0.219 0.000 1.144 172 S CA -1.101 57.117 58.200 0.030 0.000 0.849 172 S CB 1.459 64.686 63.200 0.044 0.000 1.103 172 S HN 0.746 nan 8.310 nan 0.000 0.455 173 A N 1.083 124.103 122.820 0.333 0.000 2.454 173 A HA 0.905 5.224 4.320 -0.002 0.000 0.302 173 A C -0.938 176.930 177.584 0.474 0.000 1.079 173 A CA -0.902 51.373 52.037 0.398 0.000 0.731 173 A CB 1.636 20.920 19.000 0.473 0.000 1.299 173 A HN 1.269 nan 8.150 nan 0.000 0.413 174 V N 0.214 120.417 119.914 0.481 0.000 2.667 174 V HA 0.838 4.957 4.120 -0.002 0.000 0.308 174 V C 0.333 176.752 176.094 0.542 0.000 1.048 174 V CA -0.204 62.412 62.300 0.526 0.000 0.928 174 V CB 1.596 33.698 31.823 0.464 0.000 1.004 174 V HN 1.443 nan 8.190 nan 0.000 0.444 175 A N 3.450 126.576 122.820 0.510 0.000 2.393 175 A HA 0.948 5.267 4.320 -0.002 0.000 0.306 175 A C -1.413 176.460 177.584 0.482 0.000 1.050 175 A CA -0.587 51.617 52.037 0.278 0.000 0.724 175 A CB 1.378 20.332 19.000 -0.076 0.000 1.248 175 A HN 1.316 nan 8.150 nan 0.000 0.424 176 W N 0.927 122.265 121.300 0.064 0.000 3.167 176 W HA 0.825 5.484 4.660 -0.002 0.000 0.324 176 W C -0.742 175.573 176.519 -0.341 0.000 1.230 176 W CA -0.606 56.716 57.345 -0.039 0.000 1.184 176 W CB 1.187 30.665 29.460 0.030 0.000 1.414 176 W HN 0.938 nan 8.180 nan 0.000 0.551 177 S N 0.347 115.811 115.700 -0.393 0.000 2.565 177 S HA 0.296 4.764 4.470 -0.002 0.000 0.269 177 S C -0.509 174.007 174.600 -0.140 0.000 1.153 177 S CA -0.701 57.212 58.200 -0.479 0.000 0.835 177 S CB 1.619 64.119 63.200 -1.166 0.000 1.122 177 S HN 0.732 nan 8.310 nan 0.000 0.462 178 N N 0.574 119.249 118.700 -0.041 0.000 2.405 178 N HA 0.059 4.798 4.740 -0.002 0.000 0.175 178 N C -0.349 175.180 175.510 0.032 0.000 1.051 178 N CA 0.140 53.209 53.050 0.032 0.000 0.899 178 N CB 0.094 38.614 38.487 0.054 0.000 1.000 178 N HN 0.423 nan 8.380 nan 0.000 0.451 179 K N 1.401 121.797 120.400 -0.007 0.000 2.543 179 K HA -0.075 4.243 4.320 -0.002 0.000 0.279 179 K C 0.810 177.471 176.600 0.102 0.000 1.001 179 K CA 0.185 56.494 56.287 0.037 0.000 1.088 179 K CB 0.856 33.372 32.500 0.028 0.000 0.863 179 K HN -0.036 nan 8.250 nan 0.000 0.488 180 S N 1.645 117.389 115.700 0.073 0.000 2.515 180 S HA -0.097 4.372 4.470 -0.002 0.000 0.231 180 S C 0.862 175.508 174.600 0.077 0.000 0.987 180 S CA 1.165 59.408 58.200 0.072 0.000 0.936 180 S CB 0.030 63.257 63.200 0.045 0.000 0.766 180 S HN 0.641 nan 8.310 nan 0.000 0.528 181 D N -0.527 119.927 120.400 0.089 0.000 2.440 181 D HA 0.046 4.685 4.640 -0.002 0.000 0.216 181 D C 0.037 176.399 176.300 0.103 0.000 1.150 181 D CA -0.569 53.473 54.000 0.070 0.000 0.832 181 D CB -0.662 40.161 40.800 0.038 0.000 0.992 181 D HN 0.390 nan 8.370 nan 0.000 0.502 182 F N 2.016 121.964 119.950 -0.005 0.000 2.443 182 F HA 0.463 4.989 4.527 -0.001 0.000 0.353 182 F C -0.300 175.506 175.800 0.011 0.000 1.101 182 F CA -0.194 57.803 58.000 -0.005 0.000 1.226 182 F CB 0.893 39.895 39.000 0.003 0.000 1.140 182 F HN 0.088 nan 8.300 nan 0.000 0.557 183 A N 4.659 127.060 122.820 -0.698 0.000 2.512 183 A HA 0.346 4.665 4.320 -0.002 0.000 0.294 183 A C 0.320 177.563 177.584 -0.568 0.000 1.054 183 A CA -0.700 51.046 52.037 -0.486 0.000 0.756 183 A CB 0.019 18.895 19.000 -0.206 0.000 1.293 183 A HN 0.962 nan 8.150 nan 0.000 0.395 184 c N 1.565 119.932 118.600 -0.388 0.000 2.365 184 c HA -0.209 4.360 4.570 -0.002 0.000 0.269 184 c C 2.334 176.404 174.090 -0.032 0.000 1.131 184 c CA 1.891 58.126 56.329 -0.157 0.000 1.827 184 c CB -1.295 41.252 42.510 0.063 0.000 2.131 184 c HN 1.336 nan 8.230 nan 0.000 0.450 185 A N 0.959 123.732 122.820 -0.077 0.000 2.958 185 A HA 0.281 4.600 4.320 -0.002 0.000 0.247 185 A C 0.960 178.414 177.584 -0.218 0.000 1.679 185 A CA 0.729 52.647 52.037 -0.198 0.000 1.345 185 A CB -1.108 17.646 19.000 -0.410 0.000 1.013 185 A HN 0.960 nan 8.150 nan 0.000 0.641 186 N N -2.878 115.721 118.700 -0.168 0.000 1.837 186 N HA 0.079 4.818 4.740 -0.002 0.000 0.228 186 N C 1.146 176.584 175.510 -0.120 0.000 1.442 186 N CA 0.548 53.507 53.050 -0.151 0.000 0.706 186 N CB -0.358 38.031 38.487 -0.164 0.000 1.030 186 N HN 0.146 nan 8.380 nan 0.000 0.553 187 A N 0.772 123.496 122.820 -0.160 0.000 1.897 187 A HA 0.230 4.548 4.320 -0.002 0.000 0.215 187 A C 0.788 178.172 177.584 -0.333 0.000 1.181 187 A CA 0.806 52.726 52.037 -0.195 0.000 0.620 187 A CB -0.682 18.148 19.000 -0.283 0.000 0.821 187 A HN 0.305 nan 8.150 nan 0.000 0.443 188 F N 0.407 120.326 119.950 -0.052 0.000 2.730 188 F HA 0.209 4.734 4.527 -0.002 0.000 0.295 188 F C 0.616 176.346 175.800 -0.116 0.000 1.143 188 F CA -0.460 57.471 58.000 -0.115 0.000 1.367 188 F CB -0.122 38.716 39.000 -0.269 0.000 0.970 188 F HN 0.064 nan 8.300 nan 0.000 0.514 189 N N 0.985 119.695 118.700 0.018 0.000 2.530 189 N HA -0.067 4.672 4.740 -0.002 0.000 0.216 189 N C 0.488 175.988 175.510 -0.018 0.000 1.315 189 N CA 0.430 53.472 53.050 -0.013 0.000 0.858 189 N CB -0.408 38.054 38.487 -0.041 0.000 1.138 189 N HN 0.198 nan 8.380 nan 0.000 0.473 190 N N -1.344 117.354 118.700 -0.004 0.000 2.193 190 N HA 0.134 4.873 4.740 -0.002 0.000 0.236 190 N C -1.445 174.066 175.510 0.003 0.000 1.347 190 N CA 0.002 53.046 53.050 -0.010 0.000 0.812 190 N CB 0.683 39.156 38.487 -0.024 0.000 1.297 190 N HN -0.175 nan 8.380 nan 0.000 0.499 191 S N 0.358 116.060 115.700 0.004 0.000 2.547 191 S HA 0.476 4.945 4.470 -0.002 0.000 0.281 191 S C -0.426 174.150 174.600 -0.040 0.000 1.118 191 S CA -0.627 57.567 58.200 -0.009 0.000 0.947 191 S CB 1.564 64.765 63.200 0.003 0.000 1.053 191 S HN 0.014 nan 8.310 nan 0.000 0.482 192 I N 3.415 123.968 120.570 -0.028 0.000 2.460 192 I HA 0.180 4.349 4.170 -0.002 0.000 0.297 192 I C -0.427 175.668 176.117 -0.038 0.000 1.139 192 I CA 0.163 61.449 61.300 -0.023 0.000 1.340 192 I CB -1.305 36.693 38.000 -0.003 0.000 1.444 192 I HN 0.436 nan 8.210 nan 0.000 0.557 193 I N 8.787 129.322 120.570 -0.059 0.000 2.460 193 I HA 0.412 4.581 4.170 -0.002 0.000 0.298 193 I C -1.866 174.253 176.117 0.003 0.000 0.989 193 I CA -2.230 59.026 61.300 -0.073 0.000 1.173 193 I CB 1.202 39.057 38.000 -0.241 0.000 1.338 193 I HN 0.319 nan 8.210 nan 0.000 0.456 194 P HA -0.031 nan 4.420 nan 0.000 0.263 194 P C 0.434 177.772 177.300 0.063 0.000 1.175 194 P CA 0.137 63.278 63.100 0.068 0.000 0.761 194 P CB 0.525 32.286 31.700 0.102 0.000 0.794 195 E N 2.467 122.700 120.200 0.055 0.000 2.333 195 E HA -0.175 4.174 4.350 -0.002 0.000 0.198 195 E C 0.389 177.035 176.600 0.077 0.000 1.007 195 E CA 1.130 57.564 56.400 0.056 0.000 0.845 195 E CB -0.329 29.396 29.700 0.042 0.000 0.766 195 E HN 0.457 nan 8.360 nan 0.000 0.507 196 D N -0.050 120.398 120.400 0.080 0.000 3.163 196 D HA 0.032 4.671 4.640 -0.002 0.000 0.284 196 D C -0.722 175.646 176.300 0.114 0.000 1.368 196 D CA -0.307 53.749 54.000 0.093 0.000 0.895 196 D CB -0.246 40.595 40.800 0.068 0.000 1.061 196 D HN -0.172 nan 8.370 nan 0.000 0.496 197 T N 1.167 115.798 114.554 0.128 0.000 2.737 197 T HA 0.094 4.443 4.350 -0.002 0.000 0.296 197 T C -0.085 174.657 174.700 0.071 0.000 0.922 197 T CA -0.516 61.618 62.100 0.057 0.000 1.079 197 T CB 0.306 69.159 68.868 -0.026 0.000 0.892 197 T HN 0.150 nan 8.240 nan 0.000 0.514 198 F N 5.345 125.199 119.950 -0.161 0.000 2.494 198 F HA 0.387 4.912 4.527 -0.003 0.000 0.351 198 F C -0.905 174.721 175.800 -0.290 0.000 1.205 198 F CA -2.140 55.779 58.000 -0.133 0.000 1.125 198 F CB -0.834 38.104 39.000 -0.104 0.000 1.268 198 F HN 0.429 nan 8.300 nan 0.000 0.593 199 F N 6.876 126.637 119.950 -0.315 0.000 2.391 199 F HA 0.364 4.890 4.527 -0.001 0.000 0.359 199 F C -1.733 173.716 175.800 -0.585 0.000 1.122 199 F CA -2.403 55.349 58.000 -0.414 0.000 1.120 199 F CB 0.220 39.104 39.000 -0.193 0.000 1.142 199 F HN 0.368 nan 8.300 nan 0.000 0.483 200 P HA -0.041 nan 4.420 nan 0.000 0.255 200 P C -0.190 177.052 177.300 -0.096 0.000 1.173 200 P CA 0.345 63.196 63.100 -0.415 0.000 0.780 200 P CB 0.680 32.255 31.700 -0.207 0.000 0.758 201 S N 0.000 115.699 115.700 -0.002 0.000 2.498 201 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 201 S CA 0.000 58.226 58.200 0.044 0.000 1.107 201 S CB 0.000 63.248 63.200 0.081 0.000 0.593 201 S HN 0.000 nan 8.310 nan 0.000 0.517