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 2qtt_1_B DATA FIRST_RESID 23 DATA SEQUENCE LRPISSVVFV IAMQAEALPL VNKFGLSETT DSPLGKGLPW VLYHGVHKDL DATA SEQUENCE RINVVCPGRD AALGIDSVGT VPASLITFAS IQALKPDIII NAGTCGGFKV DATA SEQUENCE KGANIGDVFL VSDVVFHDRR IPIPMFDLYG VGLRQAFSTP NLLKELNLKI DATA SEQUENCE GRLSTGDSLD MSTQDETLII ANDATLKDME GAAVAYVADL LKIPVVFLKA DATA SEQUENCE VTDLVDGDKP TAEEFLQNLT VVTAALEGTA TKVINFINGR NLSDL 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 23 L HA 0.000 nan 4.340 nan 0.000 0.249 23 L C 0.000 176.866 176.870 -0.007 0.000 1.165 23 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 23 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 24 R N 2.749 123.244 120.500 -0.009 0.000 2.351 24 R HA 0.601 4.947 4.340 0.011 0.000 0.318 24 R C -2.198 174.089 176.300 -0.021 0.000 1.055 24 R CA -0.730 55.361 56.100 -0.016 0.000 0.968 24 R CB -1.108 29.180 30.300 -0.020 0.000 0.974 24 R HN 0.710 nan 8.270 nan 0.000 0.439 25 P HA 0.222 nan 4.420 nan 0.000 0.274 25 P C -0.256 177.024 177.300 -0.034 0.000 1.231 25 P CA -0.515 62.569 63.100 -0.027 0.000 0.790 25 P CB 0.570 32.255 31.700 -0.026 0.000 0.951 26 I N 1.195 121.741 120.570 -0.040 0.000 2.775 26 I HA -0.091 4.086 4.170 0.011 0.000 0.290 26 I C 1.672 177.765 176.117 -0.040 0.000 1.203 26 I CA 0.906 62.174 61.300 -0.053 0.000 1.433 26 I CB 0.105 38.068 38.000 -0.061 0.000 1.354 26 I HN 0.411 nan 8.210 nan 0.000 0.579 27 S N 2.748 118.423 115.700 -0.042 0.000 2.628 27 S HA 0.149 4.625 4.470 0.011 0.000 0.246 27 S C 0.242 174.827 174.600 -0.025 0.000 1.062 27 S CA -0.053 58.130 58.200 -0.027 0.000 1.028 27 S CB 0.348 63.533 63.200 -0.025 0.000 0.985 27 S HN 0.669 nan 8.310 nan 0.000 0.551 28 S N 1.044 116.717 115.700 -0.044 0.000 2.720 28 S HA 0.663 5.139 4.470 0.011 0.000 0.278 28 S C -1.389 173.164 174.600 -0.079 0.000 1.172 28 S CA -0.389 57.784 58.200 -0.046 0.000 1.019 28 S CB 1.364 64.538 63.200 -0.043 0.000 1.049 28 S HN 0.114 nan 8.310 nan 0.000 0.483 29 V N 4.921 124.791 119.914 -0.074 0.000 2.495 29 V HA 0.636 4.763 4.120 0.011 0.000 0.298 29 V C -0.397 175.635 176.094 -0.103 0.000 1.031 29 V CA -0.717 61.501 62.300 -0.137 0.000 0.871 29 V CB 1.819 33.542 31.823 -0.166 0.000 0.988 29 V HN 0.680 nan 8.190 nan 0.000 0.432 30 V N 4.875 124.690 119.914 -0.165 0.000 2.417 30 V HA 0.501 4.627 4.120 0.011 0.000 0.291 30 V C -0.625 175.355 176.094 -0.191 0.000 1.024 30 V CA -0.444 61.801 62.300 -0.091 0.000 0.861 30 V CB 1.518 33.295 31.823 -0.076 0.000 0.985 30 V HN 0.661 nan 8.190 nan 0.000 0.436 31 F N 3.625 123.534 119.950 -0.067 0.000 2.394 31 F HA 0.535 5.068 4.527 0.011 0.000 0.340 31 F C 0.264 176.037 175.800 -0.045 0.000 1.105 31 F CA -0.458 57.504 58.000 -0.063 0.000 1.124 31 F CB 1.713 40.682 39.000 -0.052 0.000 1.145 31 F HN 0.159 nan 8.300 nan 0.000 0.505 32 V N 5.761 125.733 119.914 0.098 0.000 2.357 32 V HA 0.453 4.580 4.120 0.011 0.000 0.284 32 V C -0.133 176.016 176.094 0.093 0.000 1.018 32 V CA -0.622 61.709 62.300 0.051 0.000 0.841 32 V CB 1.216 33.027 31.823 -0.020 0.000 0.991 32 V HN 0.528 nan 8.190 nan 0.000 0.437 33 I N 3.304 123.927 120.570 0.089 0.000 2.534 33 I HA 0.465 4.641 4.170 0.011 0.000 0.288 33 I C 0.970 177.131 176.117 0.074 0.000 1.077 33 I CA -0.594 60.763 61.300 0.095 0.000 1.051 33 I CB 2.233 40.290 38.000 0.095 0.000 1.234 33 I HN 0.609 nan 8.210 nan 0.000 0.425 34 A N 6.741 129.606 122.820 0.075 0.000 2.016 34 A HA 0.259 4.586 4.320 0.011 0.000 0.217 34 A C 0.848 178.481 177.584 0.083 0.000 1.162 34 A CA 0.948 53.025 52.037 0.067 0.000 0.662 34 A CB 0.083 19.123 19.000 0.066 0.000 0.812 34 A HN 0.663 nan 8.150 nan 0.000 0.450 35 M N -0.935 118.721 119.600 0.093 0.000 2.321 35 M HA 0.233 4.720 4.480 0.011 0.000 0.315 35 M C 0.634 176.987 176.300 0.089 0.000 1.052 35 M CA -0.337 55.022 55.300 0.097 0.000 0.936 35 M CB 2.129 34.795 32.600 0.110 0.000 1.639 35 M HN 0.378 nan 8.290 nan 0.000 0.433 36 Q N 2.388 122.248 119.800 0.100 0.000 2.124 36 Q HA -0.152 4.194 4.340 0.011 0.000 0.202 36 Q C 1.763 177.797 176.000 0.055 0.000 0.977 36 Q CA 2.324 58.194 55.803 0.111 0.000 0.850 36 Q CB 0.141 28.967 28.738 0.145 0.000 0.901 36 Q HN 0.964 nan 8.270 nan 0.000 0.429 37 A N 0.683 123.529 122.820 0.044 0.000 1.978 37 A HA -0.237 4.089 4.320 0.011 0.000 0.220 37 A C 1.684 179.264 177.584 -0.006 0.000 1.170 37 A CA 1.740 53.784 52.037 0.012 0.000 0.636 37 A CB -0.442 18.564 19.000 0.010 0.000 0.810 37 A HN 0.551 nan 8.150 nan 0.000 0.448 38 E N -0.547 119.661 120.200 0.013 0.000 2.158 38 E HA 0.030 4.386 4.350 0.011 0.000 0.191 38 E C 2.227 178.806 176.600 -0.036 0.000 0.982 38 E CA 0.688 57.090 56.400 0.004 0.000 0.823 38 E CB -0.184 29.541 29.700 0.042 0.000 0.766 38 E HN 0.639 nan 8.360 nan 0.000 0.468 39 A N 1.265 124.056 122.820 -0.048 0.000 1.898 39 A HA -0.098 4.229 4.320 0.011 0.000 0.214 39 A C 2.086 179.534 177.584 -0.226 0.000 1.183 39 A CA 0.555 52.515 52.037 -0.129 0.000 0.622 39 A CB -0.330 18.621 19.000 -0.081 0.000 0.824 39 A HN 0.120 nan 8.150 nan 0.000 0.444 40 L N 0.015 121.120 121.223 -0.197 0.000 2.013 40 L HA -0.145 4.202 4.340 0.011 0.000 0.212 40 L C -0.362 176.404 176.870 -0.174 0.000 1.073 40 L CA 2.526 57.232 54.840 -0.222 0.000 0.753 40 L CB -2.293 39.689 42.059 -0.129 0.000 0.890 40 L HN 0.194 nan 8.230 nan 0.000 0.432 41 P HA -0.192 nan 4.420 nan 0.000 0.216 41 P C 1.948 179.187 177.300 -0.103 0.000 1.150 41 P CA 1.134 64.176 63.100 -0.097 0.000 0.843 41 P CB 0.055 31.711 31.700 -0.072 0.000 0.787 42 L N -0.936 120.206 121.223 -0.134 0.000 2.044 42 L HA -0.095 4.251 4.340 0.011 0.000 0.205 42 L C 2.286 179.112 176.870 -0.073 0.000 1.075 42 L CA 1.559 56.332 54.840 -0.112 0.000 0.747 42 L CB -1.229 40.660 42.059 -0.283 0.000 0.903 42 L HN -0.205 nan 8.230 nan 0.000 0.435 43 V N 0.354 120.143 119.914 -0.209 0.000 2.250 43 V HA -0.426 3.700 4.120 0.011 0.000 0.250 43 V C 2.208 178.239 176.094 -0.105 0.000 1.060 43 V CA 2.518 64.681 62.300 -0.228 0.000 1.030 43 V CB -0.998 30.507 31.823 -0.530 0.000 0.643 43 V HN 0.579 nan 8.190 nan 0.000 0.445 44 N N -0.179 118.451 118.700 -0.117 0.000 2.084 44 N HA -0.239 4.508 4.740 0.011 0.000 0.190 44 N C 1.879 177.337 175.510 -0.086 0.000 1.030 44 N CA 1.317 54.317 53.050 -0.083 0.000 0.849 44 N CB -0.229 38.207 38.487 -0.084 0.000 1.012 44 N HN 0.360 nan 8.380 nan 0.000 0.423 45 K N 1.088 121.423 120.400 -0.109 0.000 2.063 45 K HA -0.089 4.238 4.320 0.011 0.000 0.208 45 K C 0.760 177.123 176.600 -0.395 0.000 1.048 45 K CA 1.499 57.639 56.287 -0.245 0.000 0.928 45 K CB -0.267 32.070 32.500 -0.272 0.000 0.713 45 K HN 0.161 nan 8.250 nan 0.000 0.442 46 F N -0.046 119.831 119.950 -0.123 0.000 2.693 46 F HA 0.311 4.844 4.527 0.012 0.000 0.303 46 F C 1.099 176.872 175.800 -0.046 0.000 1.097 46 F CA 0.204 58.143 58.000 -0.102 0.000 1.330 46 F CB 0.349 39.249 39.000 -0.165 0.000 1.067 46 F HN 0.222 nan 8.300 nan 0.000 0.565 47 G N 1.914 110.742 108.800 0.047 0.000 2.356 47 G HA2 -0.308 3.658 3.960 0.011 0.000 0.296 47 G HA3 -0.308 3.658 3.960 0.011 0.000 0.296 47 G C 0.179 175.097 174.900 0.029 0.000 1.022 47 G CA -0.088 45.027 45.100 0.025 0.000 0.961 47 G HN 0.328 nan 8.290 nan 0.000 0.510 48 L N 0.200 121.439 121.223 0.027 0.000 2.453 48 L HA 0.572 4.918 4.340 0.011 0.000 0.261 48 L C 1.095 177.961 176.870 -0.007 0.000 1.179 48 L CA 0.043 54.882 54.840 -0.002 0.000 0.813 48 L CB 1.216 43.292 42.059 0.029 0.000 1.110 48 L HN 0.470 nan 8.230 nan 0.000 0.466 49 S N -0.334 115.300 115.700 -0.110 0.000 2.536 49 S HA 0.334 4.810 4.470 0.011 0.000 0.298 49 S C -0.669 173.973 174.600 0.071 0.000 1.083 49 S CA -0.992 57.188 58.200 -0.034 0.000 0.995 49 S CB 1.930 65.064 63.200 -0.110 0.000 1.058 49 S HN 0.627 nan 8.310 nan 0.000 0.488 50 E N 1.424 121.719 120.200 0.159 0.000 2.366 50 E HA 0.136 4.492 4.350 0.011 0.000 0.266 50 E C -0.442 176.203 176.600 0.076 0.000 1.015 50 E CA -0.116 56.289 56.400 0.009 0.000 0.906 50 E CB 0.409 30.087 29.700 -0.036 0.000 0.979 50 E HN 0.650 nan 8.360 nan 0.000 0.443 51 T N 3.315 117.919 114.554 0.084 0.000 2.946 51 T HA -0.008 4.348 4.350 0.011 0.000 0.311 51 T C 1.105 175.816 174.700 0.018 0.000 1.063 51 T CA 0.561 62.720 62.100 0.098 0.000 1.139 51 T CB 0.686 69.571 68.868 0.027 0.000 0.994 51 T HN 0.680 nan 8.240 nan 0.000 0.547 52 T N -1.951 112.615 114.554 0.021 0.000 3.003 52 T HA 0.092 4.448 4.350 0.011 0.000 0.261 52 T C 0.831 175.527 174.700 -0.006 0.000 1.003 52 T CA -0.231 61.875 62.100 0.009 0.000 0.917 52 T CB 0.227 69.109 68.868 0.024 0.000 1.084 52 T HN 0.630 nan 8.240 nan 0.000 0.522 53 D N 0.920 121.310 120.400 -0.017 0.000 2.424 53 D HA 0.156 4.803 4.640 0.011 0.000 0.220 53 D C 0.163 176.451 176.300 -0.021 0.000 1.150 53 D CA -0.334 53.653 54.000 -0.021 0.000 0.831 53 D CB -0.335 40.448 40.800 -0.028 0.000 0.981 53 D HN 0.181 nan 8.370 nan 0.000 0.500 54 S N 1.654 117.344 115.700 -0.017 0.000 3.491 54 S HA -0.123 4.353 4.470 0.011 0.000 0.371 54 S C -1.275 173.321 174.600 -0.005 0.000 0.980 54 S CA 0.595 58.787 58.200 -0.013 0.000 1.204 54 S CB -0.889 62.291 63.200 -0.034 0.000 0.915 54 S HN 0.480 nan 8.310 nan 0.000 0.482 55 P HA -0.039 nan 4.420 nan 0.000 0.223 55 P C 1.164 178.484 177.300 0.034 0.000 1.151 55 P CA 0.774 63.878 63.100 0.006 0.000 0.787 55 P CB -0.008 31.688 31.700 -0.007 0.000 0.788 56 L N -1.672 119.600 121.223 0.081 0.000 2.554 56 L HA 0.299 4.645 4.340 0.011 0.000 0.226 56 L C 1.044 177.942 176.870 0.047 0.000 1.137 56 L CA 0.431 55.359 54.840 0.146 0.000 0.863 56 L CB -0.607 41.674 42.059 0.370 0.000 0.985 56 L HN 0.067 nan 8.230 nan 0.000 0.451 57 G N -0.563 108.214 108.800 -0.039 0.000 2.282 57 G HA2 -0.008 3.958 3.960 0.011 0.000 0.274 57 G HA3 -0.008 3.958 3.960 0.011 0.000 0.274 57 G C -1.336 173.482 174.900 -0.135 0.000 1.718 57 G CA -0.837 44.200 45.100 -0.105 0.000 0.927 57 G HN -0.220 nan 8.290 nan 0.000 0.733 58 K N 0.371 120.712 120.400 -0.099 0.000 2.448 58 K HA 0.525 4.851 4.320 0.011 0.000 0.278 58 K C 1.692 178.218 176.600 -0.122 0.000 1.009 58 K CA 1.474 57.707 56.287 -0.090 0.000 0.995 58 K CB 0.627 33.090 32.500 -0.061 0.000 0.917 58 K HN 2.668 nan 8.250 nan 0.000 0.481 59 G N 2.455 111.187 108.800 -0.113 0.000 2.179 59 G HA2 -0.241 3.726 3.960 0.011 0.000 0.260 59 G HA3 -0.241 3.726 3.960 0.011 0.000 0.260 59 G C 0.154 174.952 174.900 -0.169 0.000 0.977 59 G CA 0.442 45.473 45.100 -0.115 0.000 0.641 59 G HN 0.632 nan 8.290 nan 0.000 0.533 60 L N 0.972 122.035 121.223 -0.267 0.000 2.436 60 L HA 0.357 4.703 4.340 0.011 0.000 0.265 60 L C -0.206 176.501 176.870 -0.271 0.000 1.168 60 L CA -1.423 53.149 54.840 -0.446 0.000 0.815 60 L CB 0.704 42.203 42.059 -0.934 0.000 1.109 60 L HN -0.029 nan 8.230 nan 0.000 0.462 61 P HA -0.026 nan 4.420 nan 0.000 0.249 61 P C -0.322 177.086 177.300 0.180 0.000 1.229 61 P CA 0.063 63.176 63.100 0.022 0.000 0.788 61 P CB 0.156 31.910 31.700 0.090 0.000 1.072 62 W N 0.926 122.235 121.300 0.015 0.000 2.148 62 W HA 0.211 4.875 4.660 0.007 0.000 0.347 62 W C 0.292 176.802 176.519 -0.016 0.000 1.288 62 W CA -0.537 56.817 57.345 0.015 0.000 1.252 62 W CB -0.188 29.285 29.460 0.023 0.000 1.156 62 W HN -0.337 nan 8.180 nan 0.000 0.580 63 V N 4.124 124.161 119.914 0.205 0.000 2.588 63 V HA 0.473 4.599 4.120 0.011 0.000 0.304 63 V C -0.793 175.268 176.094 -0.055 0.000 1.042 63 V CA -1.026 61.278 62.300 0.006 0.000 0.877 63 V CB 1.545 33.359 31.823 -0.015 0.000 0.996 63 V HN 0.310 nan 8.190 nan 0.000 0.425 64 L N 5.056 126.163 121.223 -0.194 0.000 2.408 64 L HA 0.728 5.074 4.340 0.011 0.000 0.268 64 L C -1.616 175.089 176.870 -0.276 0.000 0.986 64 L CA -0.253 54.520 54.840 -0.110 0.000 0.820 64 L CB 1.955 44.026 42.059 0.019 0.000 1.303 64 L HN 0.570 nan 8.230 nan 0.000 0.411 65 Y N 3.915 124.288 120.300 0.120 0.000 2.409 65 Y HA 0.653 5.210 4.550 0.011 0.000 0.343 65 Y C -0.102 175.881 175.900 0.138 0.000 0.973 65 Y CA -0.662 57.501 58.100 0.105 0.000 1.064 65 Y CB 1.569 40.050 38.460 0.035 0.000 1.207 65 Y HN 0.644 nan 8.280 nan 0.000 0.452 66 H N 0.150 119.322 119.070 0.169 0.000 2.865 66 H HA 0.954 5.516 4.556 0.011 0.000 0.372 66 H C -0.767 174.624 175.328 0.105 0.000 1.173 66 H CA -1.246 54.868 56.048 0.110 0.000 1.147 66 H CB 2.053 31.856 29.762 0.070 0.000 1.805 66 H HN 0.847 nan 8.280 nan 0.000 0.553 67 G N -0.211 108.652 108.800 0.106 0.000 2.430 67 G HA2 0.429 4.395 3.960 0.011 0.000 0.300 67 G HA3 0.429 4.395 3.960 0.011 0.000 0.300 67 G C -2.015 172.955 174.900 0.117 0.000 1.330 67 G CA -0.305 44.832 45.100 0.062 0.000 0.813 67 G HN 0.579 nan 8.290 nan 0.000 0.487 68 V N 0.914 120.901 119.914 0.121 0.000 2.709 68 V HA 0.794 4.920 4.120 0.011 0.000 0.308 68 V C -1.044 175.166 176.094 0.194 0.000 1.062 68 V CA -0.614 61.761 62.300 0.126 0.000 0.901 68 V CB 1.893 33.770 31.823 0.088 0.000 1.003 68 V HN 1.087 nan 8.190 nan 0.000 0.425 69 H N 4.730 123.844 119.070 0.073 0.000 3.184 69 H HA 0.301 4.863 4.556 0.010 0.000 0.317 69 H C -0.529 174.848 175.328 0.082 0.000 1.065 69 H CA -0.449 55.667 56.048 0.113 0.000 1.462 69 H CB 2.004 31.907 29.762 0.234 0.000 2.037 69 H HN 0.738 nan 8.280 nan 0.000 0.431 70 K N 2.458 122.806 120.400 -0.086 0.000 2.287 70 K HA 0.098 4.424 4.320 0.011 0.000 0.199 70 K C 0.082 176.659 176.600 -0.037 0.000 1.061 70 K CA 0.149 56.348 56.287 -0.146 0.000 0.976 70 K CB 0.947 33.294 32.500 -0.255 0.000 0.898 70 K HN 0.233 nan 8.250 nan 0.000 0.492 71 D N 1.437 121.828 120.400 -0.016 0.000 2.325 71 D HA 0.178 4.825 4.640 0.011 0.000 0.225 71 D C 0.004 176.317 176.300 0.021 0.000 1.096 71 D CA 0.289 54.290 54.000 0.001 0.000 0.844 71 D CB 0.306 41.100 40.800 -0.008 0.000 0.925 71 D HN 0.130 nan 8.370 nan 0.000 0.513 72 L N 0.558 121.813 121.223 0.052 0.000 2.362 72 L HA 0.386 4.732 4.340 0.011 0.000 0.275 72 L C 0.384 177.289 176.870 0.059 0.000 0.998 72 L CA -0.903 53.968 54.840 0.051 0.000 0.820 72 L CB 2.802 44.899 42.059 0.063 0.000 1.270 72 L HN -0.308 nan 8.230 nan 0.000 0.415 73 R N 3.140 123.662 120.500 0.036 0.000 2.438 73 R HA 0.564 4.910 4.340 0.011 0.000 0.287 73 R C -1.109 175.215 176.300 0.039 0.000 1.077 73 R CA -0.148 55.980 56.100 0.046 0.000 1.034 73 R CB 0.593 30.913 30.300 0.034 0.000 0.993 73 R HN 0.556 nan 8.270 nan 0.000 0.459 74 I N 4.106 124.711 120.570 0.058 0.000 2.466 74 I HA 0.305 4.482 4.170 0.011 0.000 0.289 74 I C -0.600 175.577 176.117 0.100 0.000 1.026 74 I CA -0.766 60.566 61.300 0.053 0.000 1.078 74 I CB 1.989 39.971 38.000 -0.030 0.000 1.249 74 I HN 0.557 nan 8.210 nan 0.000 0.429 75 N N 5.109 123.882 118.700 0.122 0.000 2.238 75 N HA 0.578 5.324 4.740 0.011 0.000 0.302 75 N C -1.351 174.276 175.510 0.194 0.000 1.072 75 N CA -0.452 52.688 53.050 0.151 0.000 0.792 75 N CB 3.368 41.920 38.487 0.108 0.000 1.425 75 N HN 0.150 nan 8.380 nan 0.000 0.478 76 V N 1.900 121.943 119.914 0.215 0.000 2.483 76 V HA 0.367 4.493 4.120 0.011 0.000 0.297 76 V C -0.261 175.975 176.094 0.237 0.000 1.027 76 V CA -0.751 61.688 62.300 0.232 0.000 0.855 76 V CB 2.008 33.924 31.823 0.155 0.000 0.995 76 V HN 0.353 nan 8.190 nan 0.000 0.424 77 V N 5.390 125.399 119.914 0.158 0.000 2.628 77 V HA 0.678 4.804 4.120 0.011 0.000 0.306 77 V C -0.541 175.594 176.094 0.069 0.000 1.045 77 V CA -0.112 62.243 62.300 0.093 0.000 0.905 77 V CB 1.756 33.586 31.823 0.010 0.000 0.997 77 V HN 1.051 nan 8.190 nan 0.000 0.436 78 C N 7.245 126.585 119.300 0.067 0.000 2.563 78 C HA 0.508 4.974 4.460 0.011 0.000 0.314 78 C C -1.387 173.608 174.990 0.008 0.000 1.199 78 C CA -0.914 58.142 59.018 0.063 0.000 1.564 78 C CB 2.247 30.078 27.740 0.152 0.000 2.173 78 C HN 0.778 nan 8.230 nan 0.000 0.485 79 P HA 0.085 nan 4.420 nan 0.000 0.226 79 P C 0.829 178.280 177.300 0.253 0.000 1.153 79 P CA 1.871 64.969 63.100 -0.005 0.000 0.777 79 P CB 0.157 31.859 31.700 0.002 0.000 0.794 80 G N 0.586 109.500 108.800 0.191 0.000 2.698 80 G HA2 -0.230 3.736 3.960 0.011 0.000 0.233 80 G HA3 -0.230 3.736 3.960 0.011 0.000 0.233 80 G C -0.784 174.208 174.900 0.155 0.000 1.352 80 G CA -0.653 44.560 45.100 0.189 0.000 0.879 80 G HN 0.329 nan 8.290 nan 0.000 0.567 81 R N -0.003 120.573 120.500 0.126 0.000 2.532 81 R HA 0.445 4.792 4.340 0.011 0.000 0.295 81 R C -0.340 176.013 176.300 0.087 0.000 0.968 81 R CA -0.591 55.568 56.100 0.098 0.000 0.916 81 R CB 1.332 31.679 30.300 0.078 0.000 1.124 81 R HN 0.705 nan 8.270 nan 0.000 0.463 82 D N 1.401 121.848 120.400 0.078 0.000 2.531 82 D HA -0.036 4.611 4.640 0.011 0.000 0.239 82 D C 1.108 177.436 176.300 0.047 0.000 1.144 82 D CA 0.374 54.412 54.000 0.063 0.000 0.869 82 D CB 1.009 41.843 40.800 0.057 0.000 1.160 82 D HN 0.581 nan 8.370 nan 0.000 0.484 83 A N 4.095 126.938 122.820 0.038 0.000 1.892 83 A HA -0.155 4.171 4.320 0.011 0.000 0.218 83 A C 2.128 179.726 177.584 0.023 0.000 1.188 83 A CA 2.072 54.124 52.037 0.025 0.000 0.631 83 A CB -0.944 18.065 19.000 0.015 0.000 0.822 83 A HN 0.709 nan 8.150 nan 0.000 0.447 84 A N -1.738 121.096 122.820 0.024 0.000 1.930 84 A HA 0.230 4.556 4.320 0.011 0.000 0.215 84 A C 1.864 179.463 177.584 0.024 0.000 1.176 84 A CA 1.449 53.499 52.037 0.021 0.000 0.632 84 A CB -0.209 18.802 19.000 0.019 0.000 0.819 84 A HN 0.380 nan 8.150 nan 0.000 0.445 85 L N -2.075 119.166 121.223 0.030 0.000 2.515 85 L HA 0.277 4.623 4.340 0.011 0.000 0.223 85 L C 1.877 178.768 176.870 0.036 0.000 1.079 85 L CA 1.468 56.327 54.840 0.032 0.000 0.857 85 L CB -0.875 41.205 42.059 0.035 0.000 1.050 85 L HN 0.659 nan 8.230 nan 0.000 0.476 86 G N 0.595 109.419 108.800 0.040 0.000 2.176 86 G HA2 -0.277 3.689 3.960 0.011 0.000 0.253 86 G HA3 -0.277 3.689 3.960 0.011 0.000 0.253 86 G C 0.386 175.317 174.900 0.051 0.000 0.979 86 G CA 0.499 45.624 45.100 0.043 0.000 0.641 86 G HN 0.365 nan 8.290 nan 0.000 0.530 87 I N -1.564 119.039 120.570 0.056 0.000 2.783 87 I HA 0.687 4.864 4.170 0.011 0.000 0.312 87 I C -0.019 176.143 176.117 0.076 0.000 0.988 87 I CA -2.187 59.152 61.300 0.065 0.000 1.182 87 I CB 0.601 38.639 38.000 0.064 0.000 1.368 87 I HN -0.066 nan 8.210 nan 0.000 0.511 88 D N 2.628 123.079 120.400 0.084 0.000 2.458 88 D HA 0.019 4.665 4.640 0.011 0.000 0.243 88 D C -0.227 176.126 176.300 0.089 0.000 1.146 88 D CA 0.402 54.458 54.000 0.093 0.000 0.877 88 D CB 0.723 41.582 40.800 0.099 0.000 1.176 88 D HN 0.588 nan 8.370 nan 0.000 0.461 89 S N 1.761 117.519 115.700 0.097 0.000 4.120 89 S HA 0.140 4.616 4.470 0.011 0.000 0.215 89 S C 0.790 175.436 174.600 0.077 0.000 1.347 89 S CA -0.750 57.507 58.200 0.095 0.000 0.889 89 S CB -0.356 62.922 63.200 0.130 0.000 1.585 89 S HN 0.323 nan 8.310 nan 0.000 0.447 90 V N 0.359 120.312 119.914 0.064 0.000 3.441 90 V HA 0.933 5.059 4.120 0.011 0.000 0.300 90 V C 0.823 176.940 176.094 0.039 0.000 1.091 90 V CA 0.151 62.480 62.300 0.049 0.000 1.099 90 V CB -0.333 31.513 31.823 0.037 0.000 1.138 90 V HN 0.875 nan 8.190 nan 0.000 0.471 91 G N 1.018 109.836 108.800 0.029 0.000 2.603 91 G HA2 0.001 3.967 3.960 0.011 0.000 0.686 91 G HA3 0.001 3.967 3.960 0.011 0.000 0.686 91 G C 0.345 175.269 174.900 0.041 0.000 1.286 91 G CA 0.457 45.575 45.100 0.030 0.000 0.871 91 G HN 2.114 nan 8.290 nan 0.000 0.568 92 T N -2.672 111.913 114.554 0.053 0.000 2.896 92 T HA 0.058 4.414 4.350 0.011 0.000 0.263 92 T C 2.379 177.121 174.700 0.071 0.000 1.050 92 T CA 2.452 64.600 62.100 0.080 0.000 1.140 92 T CB -0.205 68.747 68.868 0.140 0.000 0.877 92 T HN 1.060 nan 8.240 nan 0.000 0.457 93 V N 3.091 123.039 119.914 0.056 0.000 2.261 93 V HA -0.037 4.089 4.120 0.011 0.000 0.246 93 V C -0.199 175.935 176.094 0.065 0.000 1.047 93 V CA 1.877 64.212 62.300 0.058 0.000 1.015 93 V CB -1.248 30.606 31.823 0.051 0.000 0.642 93 V HN 0.397 nan 8.190 nan 0.000 0.446 94 P HA -0.112 nan 4.420 nan 0.000 0.217 94 P C 1.628 178.894 177.300 -0.057 0.000 1.150 94 P CA 1.849 64.977 63.100 0.047 0.000 0.832 94 P CB -0.150 31.594 31.700 0.072 0.000 0.787 95 A N 0.261 123.068 122.820 -0.021 0.000 1.902 95 A HA -0.211 4.116 4.320 0.011 0.000 0.217 95 A C 2.427 179.998 177.584 -0.021 0.000 1.181 95 A CA 2.391 54.408 52.037 -0.034 0.000 0.623 95 A CB -1.706 17.305 19.000 0.017 0.000 0.818 95 A HN 0.339 nan 8.150 nan 0.000 0.443 96 S N -0.369 115.352 115.700 0.036 0.000 2.368 96 S HA -0.146 4.330 4.470 0.011 0.000 0.225 96 S C 1.782 176.422 174.600 0.067 0.000 1.030 96 S CA 1.626 59.877 58.200 0.084 0.000 0.999 96 S CB -0.603 62.673 63.200 0.127 0.000 0.844 96 S HN 0.220 nan 8.310 nan 0.000 0.459 97 L N 2.560 123.795 121.223 0.020 0.000 2.017 97 L HA 0.038 4.384 4.340 0.011 0.000 0.208 97 L C 2.596 179.355 176.870 -0.186 0.000 1.073 97 L CA 1.894 56.758 54.840 0.041 0.000 0.745 97 L CB -1.006 41.158 42.059 0.176 0.000 0.894 97 L HN 0.642 nan 8.230 nan 0.000 0.432 98 I N -4.529 115.717 120.570 -0.540 0.000 2.439 98 I HA -0.173 4.003 4.170 0.011 0.000 0.251 98 I C 2.144 178.109 176.117 -0.253 0.000 1.139 98 I CA 1.365 62.253 61.300 -0.687 0.000 1.438 98 I CB -1.035 36.481 38.000 -0.805 0.000 1.085 98 I HN 0.087 nan 8.210 nan 0.000 0.427 99 T N 1.582 116.063 114.554 -0.122 0.000 2.674 99 T HA -0.170 4.187 4.350 0.011 0.000 0.265 99 T C 1.567 176.277 174.700 0.017 0.000 1.039 99 T CA 2.078 64.154 62.100 -0.040 0.000 1.150 99 T CB -0.591 68.281 68.868 0.006 0.000 0.864 99 T HN 0.459 nan 8.240 nan 0.000 0.427 100 F N 2.352 122.275 119.950 -0.046 0.000 2.043 100 F HA -0.140 4.393 4.527 0.009 0.000 0.297 100 F C 2.511 178.316 175.800 0.007 0.000 1.121 100 F CA 1.446 59.444 58.000 -0.003 0.000 1.199 100 F CB -0.822 38.202 39.000 0.039 0.000 0.968 100 F HN 0.145 nan 8.300 nan 0.000 0.478 101 A N -0.228 122.656 122.820 0.107 0.000 1.902 101 A HA -0.190 4.136 4.320 0.011 0.000 0.217 101 A C 2.343 179.898 177.584 -0.048 0.000 1.181 101 A CA 2.325 54.401 52.037 0.065 0.000 0.623 101 A CB -1.416 17.800 19.000 0.360 0.000 0.818 101 A HN 0.570 nan 8.150 nan 0.000 0.443 102 S N -0.038 115.627 115.700 -0.058 0.000 2.387 102 S HA -0.071 4.405 4.470 0.011 0.000 0.226 102 S C 1.883 176.423 174.600 -0.100 0.000 1.026 102 S CA 1.211 59.377 58.200 -0.057 0.000 0.972 102 S CB -0.744 62.425 63.200 -0.052 0.000 0.814 102 S HN 0.457 nan 8.310 nan 0.000 0.477 103 I N 1.799 122.284 120.570 -0.142 0.000 2.127 103 I HA -0.202 3.974 4.170 0.011 0.000 0.241 103 I C 2.996 178.995 176.117 -0.196 0.000 1.075 103 I CA 1.439 62.642 61.300 -0.163 0.000 1.334 103 I CB -0.428 37.471 38.000 -0.167 0.000 1.040 103 I HN 0.301 nan 8.210 nan 0.000 0.405 104 Q N 0.461 120.078 119.800 -0.306 0.000 2.124 104 Q HA -0.154 4.193 4.340 0.011 0.000 0.202 104 Q C 2.374 178.279 176.000 -0.158 0.000 0.977 104 Q CA 1.840 57.468 55.803 -0.292 0.000 0.850 104 Q CB -0.410 28.045 28.738 -0.471 0.000 0.901 104 Q HN 0.605 nan 8.270 nan 0.000 0.429 105 A N 0.073 122.823 122.820 -0.116 0.000 1.930 105 A HA 0.015 4.342 4.320 0.011 0.000 0.215 105 A C 1.990 179.540 177.584 -0.056 0.000 1.176 105 A CA 0.742 52.741 52.037 -0.062 0.000 0.632 105 A CB -0.152 18.832 19.000 -0.026 0.000 0.819 105 A HN 0.292 nan 8.150 nan 0.000 0.445 106 L N -1.838 119.348 121.223 -0.063 0.000 2.609 106 L HA 0.164 4.510 4.340 0.011 0.000 0.230 106 L C -0.098 176.736 176.870 -0.060 0.000 1.087 106 L CA -0.093 54.717 54.840 -0.050 0.000 0.874 106 L CB 0.027 42.064 42.059 -0.037 0.000 1.114 106 L HN 0.208 nan 8.230 nan 0.000 0.488 107 K N 0.640 120.993 120.400 -0.079 0.000 3.689 107 K HA -0.152 4.175 4.320 0.011 0.000 0.276 107 K C -2.285 174.267 176.600 -0.080 0.000 0.932 107 K CA -0.139 56.099 56.287 -0.082 0.000 0.758 107 K CB -1.577 30.881 32.500 -0.069 0.000 1.500 107 K HN 0.256 nan 8.250 nan 0.000 0.448 108 P HA 0.059 nan 4.420 nan 0.000 0.274 108 P C 0.121 177.350 177.300 -0.118 0.000 1.246 108 P CA -0.188 62.852 63.100 -0.100 0.000 0.795 108 P CB 0.629 32.259 31.700 -0.117 0.000 1.006 109 D N -0.065 120.259 120.400 -0.127 0.000 2.277 109 D HA 0.108 4.754 4.640 0.011 0.000 0.208 109 D C 0.742 176.912 176.300 -0.216 0.000 0.962 109 D CA 1.101 55.009 54.000 -0.153 0.000 0.865 109 D CB 0.543 41.261 40.800 -0.136 0.000 0.939 109 D HN 0.317 nan 8.370 nan 0.000 0.510 110 I N 0.319 120.756 120.570 -0.221 0.000 2.785 110 I HA 0.134 4.310 4.170 0.011 0.000 0.293 110 I C -1.919 174.034 176.117 -0.274 0.000 1.446 110 I CA -0.670 60.464 61.300 -0.278 0.000 1.028 110 I CB 2.226 40.044 38.000 -0.304 0.000 1.349 110 I HN -0.372 nan 8.210 nan 0.000 0.438 111 I N 7.464 127.859 120.570 -0.292 0.000 2.412 111 I HA 0.482 4.659 4.170 0.011 0.000 0.296 111 I C -0.362 175.507 176.117 -0.414 0.000 0.987 111 I CA -0.576 60.533 61.300 -0.318 0.000 1.180 111 I CB 1.640 39.486 38.000 -0.257 0.000 1.340 111 I HN 0.399 nan 8.210 nan 0.000 0.455 112 I N 5.313 125.582 120.570 -0.502 0.000 2.439 112 I HA 0.268 4.445 4.170 0.011 0.000 0.283 112 I C 0.151 176.069 176.117 -0.331 0.000 1.023 112 I CA -0.461 60.523 61.300 -0.527 0.000 1.100 112 I CB 1.613 39.124 38.000 -0.815 0.000 1.238 112 I HN 0.546 nan 8.210 nan 0.000 0.445 113 N N 5.914 124.434 118.700 -0.300 0.000 2.420 113 N HA 0.521 5.267 4.740 0.011 0.000 0.249 113 N C -0.799 174.770 175.510 0.098 0.000 1.033 113 N CA -0.193 52.819 53.050 -0.063 0.000 0.944 113 N CB 1.081 39.551 38.487 -0.029 0.000 1.113 113 N HN 0.735 nan 8.380 nan 0.000 0.502 114 A N 2.845 125.770 122.820 0.174 0.000 2.318 114 A HA 0.816 5.143 4.320 0.011 0.000 0.324 114 A C 0.172 177.851 177.584 0.158 0.000 1.170 114 A CA -0.378 51.781 52.037 0.204 0.000 0.810 114 A CB 1.433 20.600 19.000 0.279 0.000 1.198 114 A HN 0.785 nan 8.150 nan 0.000 0.484 115 G N 0.044 108.932 108.800 0.147 0.000 2.430 115 G HA2 0.614 4.581 3.960 0.011 0.000 0.300 115 G HA3 0.614 4.581 3.960 0.011 0.000 0.300 115 G C -0.402 174.574 174.900 0.126 0.000 1.330 115 G CA 0.220 45.396 45.100 0.127 0.000 0.813 115 G HN 1.292 nan 8.290 nan 0.000 0.487 116 T N -2.637 111.999 114.554 0.137 0.000 2.912 116 T HA 0.729 5.085 4.350 0.011 0.000 0.280 116 T C 0.390 175.154 174.700 0.107 0.000 0.989 116 T CA 0.076 62.266 62.100 0.150 0.000 0.995 116 T CB 1.023 70.036 68.868 0.241 0.000 1.077 116 T HN 2.193 nan 8.240 nan 0.000 0.531 117 C N -1.197 118.153 119.300 0.083 0.000 3.306 117 C HA 0.895 5.362 4.460 0.011 0.000 0.335 117 C C 0.409 175.391 174.990 -0.013 0.000 1.382 117 C CA -0.702 58.321 59.018 0.008 0.000 1.254 117 C CB 0.796 28.524 27.740 -0.021 0.000 1.555 117 C HN 1.316 nan 8.230 nan 0.000 0.463 118 G N -0.111 108.646 108.800 -0.072 0.000 2.448 118 G HA2 0.680 4.647 3.960 0.011 0.000 0.285 118 G HA3 0.680 4.647 3.960 0.011 0.000 0.285 118 G C 0.006 174.807 174.900 -0.164 0.000 1.176 118 G CA 0.137 45.163 45.100 -0.123 0.000 0.852 118 G HN 1.721 nan 8.290 nan 0.000 0.530 119 G N -0.936 107.740 108.800 -0.206 0.000 2.533 119 G HA2 0.587 4.553 3.960 0.011 0.000 0.304 119 G HA3 0.587 4.553 3.960 0.011 0.000 0.304 119 G C -1.496 173.231 174.900 -0.287 0.000 1.263 119 G CA -0.772 44.212 45.100 -0.194 0.000 0.964 119 G HN 0.384 nan 8.290 nan 0.000 0.479 120 F N 1.127 121.014 119.950 -0.106 0.000 2.385 120 F HA 0.343 4.876 4.527 0.010 0.000 0.360 120 F C 1.688 177.472 175.800 -0.026 0.000 1.122 120 F CA -0.707 57.256 58.000 -0.062 0.000 1.090 120 F CB 2.228 41.187 39.000 -0.069 0.000 1.150 120 F HN 0.462 nan 8.300 nan 0.000 0.472 121 K N 1.657 122.113 120.400 0.093 0.000 2.074 121 K HA -0.154 4.172 4.320 0.011 0.000 0.209 121 K C 1.933 178.600 176.600 0.112 0.000 1.048 121 K CA 1.812 58.151 56.287 0.087 0.000 0.926 121 K CB -0.395 32.135 32.500 0.049 0.000 0.713 121 K HN 0.612 nan 8.250 nan 0.000 0.444 122 V N -0.327 119.671 119.914 0.140 0.000 2.720 122 V HA -0.133 3.994 4.120 0.011 0.000 0.256 122 V C 1.431 177.577 176.094 0.086 0.000 1.082 122 V CA 1.465 63.826 62.300 0.102 0.000 1.101 122 V CB -0.387 31.492 31.823 0.094 0.000 0.693 122 V HN 0.128 nan 8.190 nan 0.000 0.479 123 K N 0.748 121.219 120.400 0.119 0.000 2.387 123 K HA 0.355 4.681 4.320 0.011 0.000 0.198 123 K C 1.504 178.185 176.600 0.136 0.000 1.022 123 K CA 0.675 57.018 56.287 0.094 0.000 1.128 123 K CB 0.398 32.939 32.500 0.068 0.000 0.853 123 K HN 0.844 nan 8.250 nan 0.000 0.523 124 G N 1.013 109.896 108.800 0.138 0.000 2.175 124 G HA2 -0.276 3.691 3.960 0.011 0.000 0.244 124 G HA3 -0.276 3.691 3.960 0.011 0.000 0.244 124 G C 0.290 175.326 174.900 0.226 0.000 0.982 124 G CA 0.086 45.278 45.100 0.154 0.000 0.641 124 G HN 0.470 nan 8.290 nan 0.000 0.527 125 A N 0.114 123.079 122.820 0.242 0.000 2.450 125 A HA 0.613 4.940 4.320 0.011 0.000 0.255 125 A C 0.293 177.982 177.584 0.174 0.000 1.096 125 A CA 0.179 52.382 52.037 0.278 0.000 0.778 125 A CB 0.268 19.312 19.000 0.074 0.000 1.031 125 A HN 0.358 nan 8.150 nan 0.000 0.494 126 N N 1.341 120.157 118.700 0.194 0.000 2.240 126 N HA 0.337 5.084 4.740 0.011 0.000 0.302 126 N C -0.434 175.140 175.510 0.105 0.000 1.106 126 N CA -0.647 52.468 53.050 0.109 0.000 0.778 126 N CB 1.340 39.876 38.487 0.081 0.000 1.431 126 N HN 0.474 nan 8.380 nan 0.000 0.479 127 I N 1.266 121.873 120.570 0.062 0.000 2.826 127 I HA -0.063 4.113 4.170 0.011 0.000 0.295 127 I C 1.698 177.851 176.117 0.060 0.000 1.213 127 I CA 1.279 62.611 61.300 0.053 0.000 1.436 127 I CB -0.783 37.235 38.000 0.029 0.000 1.348 127 I HN 0.916 nan 8.210 nan 0.000 0.570 128 G N 5.120 113.962 108.800 0.070 0.000 2.234 128 G HA2 -0.204 3.762 3.960 0.011 0.000 0.235 128 G HA3 -0.204 3.762 3.960 0.011 0.000 0.235 128 G C 0.129 175.077 174.900 0.080 0.000 0.997 128 G CA -0.250 44.886 45.100 0.061 0.000 0.623 128 G HN 0.558 nan 8.290 nan 0.000 0.514 129 D N 0.809 121.283 120.400 0.123 0.000 2.458 129 D HA 0.407 5.053 4.640 0.011 0.000 0.243 129 D C 0.540 176.962 176.300 0.202 0.000 1.146 129 D CA 0.350 54.431 54.000 0.136 0.000 0.877 129 D CB 1.616 42.569 40.800 0.254 0.000 1.176 129 D HN 0.233 nan 8.370 nan 0.000 0.461 130 V N 4.064 124.040 119.914 0.103 0.000 2.347 130 V HA 0.283 4.409 4.120 0.011 0.000 0.280 130 V C -0.071 176.089 176.094 0.110 0.000 1.021 130 V CA -0.707 61.680 62.300 0.145 0.000 0.847 130 V CB 0.298 32.171 31.823 0.083 0.000 0.990 130 V HN 0.281 nan 8.190 nan 0.000 0.444 131 F N 4.077 124.054 119.950 0.045 0.000 2.422 131 F HA 0.572 5.105 4.527 0.011 0.000 0.333 131 F C 0.114 175.948 175.800 0.057 0.000 1.095 131 F CA -0.681 57.344 58.000 0.041 0.000 1.038 131 F CB 1.640 40.663 39.000 0.038 0.000 1.156 131 F HN 0.290 nan 8.300 nan 0.000 0.483 132 L N 2.861 124.196 121.223 0.187 0.000 2.453 132 L HA 0.519 4.865 4.340 0.011 0.000 0.261 132 L C -0.688 176.314 176.870 0.220 0.000 1.179 132 L CA -0.238 54.703 54.840 0.170 0.000 0.813 132 L CB 1.156 43.264 42.059 0.082 0.000 1.110 132 L HN 0.310 nan 8.230 nan 0.000 0.466 133 V N 3.365 123.404 119.914 0.208 0.000 2.417 133 V HA 0.291 4.418 4.120 0.011 0.000 0.291 133 V C 0.838 176.999 176.094 0.112 0.000 1.024 133 V CA 0.225 62.606 62.300 0.134 0.000 0.861 133 V CB 1.307 33.146 31.823 0.026 0.000 0.985 133 V HN 1.028 nan 8.190 nan 0.000 0.436 134 S N 3.450 119.185 115.700 0.058 0.000 2.335 134 S HA -0.004 4.472 4.470 0.011 0.000 0.217 134 S C 0.390 175.004 174.600 0.022 0.000 1.032 134 S CA 0.976 59.200 58.200 0.039 0.000 0.985 134 S CB -0.114 63.099 63.200 0.022 0.000 0.896 134 S HN 0.897 nan 8.310 nan 0.000 0.445 135 D N -1.038 119.343 120.400 -0.031 0.000 2.643 135 D HA 0.672 5.319 4.640 0.011 0.000 0.283 135 D C -1.466 174.738 176.300 -0.160 0.000 1.242 135 D CA -0.833 53.132 54.000 -0.058 0.000 0.863 135 D CB 1.565 42.347 40.800 -0.030 0.000 1.382 135 D HN 0.215 nan 8.370 nan 0.000 0.444 136 V N -0.490 119.314 119.914 -0.182 0.000 2.925 136 V HA 0.819 4.946 4.120 0.011 0.000 0.311 136 V C -1.059 174.912 176.094 -0.204 0.000 1.104 136 V CA -0.512 61.620 62.300 -0.281 0.000 0.954 136 V CB 1.743 33.273 31.823 -0.488 0.000 1.022 136 V HN 0.947 nan 8.190 nan 0.000 0.427 137 V N 2.352 122.133 119.914 -0.222 0.000 3.160 137 V HA 0.720 4.847 4.120 0.011 0.000 0.310 137 V C -1.089 174.854 176.094 -0.251 0.000 1.181 137 V CA -1.012 61.200 62.300 -0.147 0.000 1.047 137 V CB 1.943 33.744 31.823 -0.036 0.000 1.068 137 V HN 0.684 nan 8.190 nan 0.000 0.441 138 F N 1.214 121.098 119.950 -0.110 0.000 2.422 138 F HA 0.625 5.159 4.527 0.011 0.000 0.333 138 F C 1.158 176.885 175.800 -0.121 0.000 1.095 138 F CA -0.048 57.843 58.000 -0.182 0.000 1.038 138 F CB 1.468 40.349 39.000 -0.198 0.000 1.156 138 F HN 0.903 nan 8.300 nan 0.000 0.483 139 H N -1.985 117.169 119.070 0.139 0.000 2.622 139 H HA 0.168 4.731 4.556 0.012 0.000 0.269 139 H C 0.314 175.681 175.328 0.065 0.000 0.977 139 H CA 0.183 56.276 56.048 0.074 0.000 1.179 139 H CB -0.064 29.719 29.762 0.036 0.000 1.458 139 H HN 0.464 nan 8.280 nan 0.000 0.531 140 D N 0.873 121.252 120.400 -0.035 0.000 2.462 140 D HA 0.042 4.689 4.640 0.011 0.000 0.221 140 D C 0.084 176.354 176.300 -0.051 0.000 1.173 140 D CA -0.462 53.538 54.000 -0.000 0.000 0.831 140 D CB 0.026 40.817 40.800 -0.015 0.000 1.001 140 D HN 0.299 nan 8.370 nan 0.000 0.499 141 R N 1.110 121.562 120.500 -0.080 0.000 2.575 141 R HA 0.414 4.760 4.340 0.011 0.000 0.281 141 R C -0.401 175.866 176.300 -0.055 0.000 1.272 141 R CA -0.508 55.506 56.100 -0.142 0.000 1.417 141 R CB 0.881 30.961 30.300 -0.366 0.000 1.121 141 R HN -0.113 nan 8.270 nan 0.000 0.583 142 R N 2.694 123.182 120.500 -0.020 0.000 2.204 142 R HA 0.374 4.720 4.340 0.011 0.000 0.341 142 R C -0.278 176.028 176.300 0.010 0.000 1.035 142 R CA -0.214 55.890 56.100 0.008 0.000 0.887 142 R CB 0.820 31.127 30.300 0.011 0.000 1.114 142 R HN 0.382 nan 8.270 nan 0.000 0.473 143 I N 4.672 125.266 120.570 0.039 0.000 2.495 143 I HA 0.249 4.426 4.170 0.011 0.000 0.277 143 I C -2.042 174.102 176.117 0.046 0.000 1.045 143 I CA -2.169 59.153 61.300 0.037 0.000 1.135 143 I CB 2.063 40.127 38.000 0.108 0.000 1.241 143 I HN 0.285 nan 8.210 nan 0.000 0.469 144 P HA 0.288 nan 4.420 nan 0.000 0.237 144 P C -0.426 176.882 177.300 0.013 0.000 1.723 144 P CA 0.386 63.495 63.100 0.015 0.000 0.882 144 P CB -0.346 31.353 31.700 -0.001 0.000 1.810 145 I N 0.687 121.284 120.570 0.044 0.000 2.545 145 I HA 0.374 4.550 4.170 0.011 0.000 0.292 145 I C -2.418 173.792 176.117 0.155 0.000 1.040 145 I CA -3.268 58.074 61.300 0.071 0.000 1.068 145 I CB 2.567 40.576 38.000 0.014 0.000 1.251 145 I HN -0.244 nan 8.210 nan 0.000 0.424 146 P HA 0.100 nan 4.420 nan 0.000 0.266 146 P C 0.240 177.619 177.300 0.132 0.000 1.195 146 P CA 0.188 63.352 63.100 0.106 0.000 0.768 146 P CB 0.352 32.093 31.700 0.070 0.000 0.838 147 M N -0.240 119.413 119.600 0.089 0.000 2.872 147 M HA -0.238 4.248 4.480 0.011 0.000 0.170 147 M C 1.009 177.310 176.300 0.002 0.000 0.663 147 M CA 1.606 56.924 55.300 0.031 0.000 0.650 147 M CB -2.782 29.792 32.600 -0.043 0.000 2.358 147 M HN 0.327 nan 8.290 nan 0.000 0.271 148 F N 1.660 121.635 119.950 0.041 0.000 2.270 148 F HA -0.066 4.465 4.527 0.008 0.000 0.295 148 F C 2.249 178.119 175.800 0.117 0.000 1.087 148 F CA 1.821 59.860 58.000 0.065 0.000 1.365 148 F CB -0.312 38.697 39.000 0.016 0.000 1.056 148 F HN 0.451 nan 8.300 nan 0.000 0.506 149 D N 0.480 121.031 120.400 0.251 0.000 2.116 149 D HA -0.224 4.422 4.640 0.011 0.000 0.193 149 D C 1.995 178.370 176.300 0.124 0.000 0.998 149 D CA 1.402 55.495 54.000 0.154 0.000 0.836 149 D CB -0.983 39.880 40.800 0.105 0.000 0.951 149 D HN 0.109 nan 8.370 nan 0.000 0.449 150 L N -0.407 120.885 121.223 0.115 0.000 2.046 150 L HA -0.109 4.237 4.340 0.011 0.000 0.208 150 L C 2.511 179.448 176.870 0.112 0.000 1.077 150 L CA 1.247 56.143 54.840 0.094 0.000 0.747 150 L CB -1.573 40.532 42.059 0.077 0.000 0.896 150 L HN 0.163 nan 8.230 nan 0.000 0.432 151 Y N 0.222 120.528 120.300 0.010 0.000 2.128 151 Y HA -0.205 4.352 4.550 0.011 0.000 0.284 151 Y C 2.322 178.216 175.900 -0.010 0.000 1.154 151 Y CA 1.929 60.026 58.100 -0.005 0.000 1.149 151 Y CB -0.709 37.711 38.460 -0.067 0.000 0.976 151 Y HN 0.153 nan 8.280 nan 0.000 0.505 152 G N -0.416 108.372 108.800 -0.020 0.000 2.421 152 G HA2 -0.245 3.722 3.960 0.011 0.000 0.216 152 G HA3 -0.245 3.722 3.960 0.011 0.000 0.216 152 G C 1.701 176.509 174.900 -0.154 0.000 1.171 152 G CA 1.430 46.423 45.100 -0.179 0.000 0.775 152 G HN 0.380 nan 8.290 nan 0.000 0.543 153 V N 1.311 121.228 119.914 0.004 0.000 2.407 153 V HA 0.100 4.227 4.120 0.011 0.000 0.248 153 V C 2.342 178.542 176.094 0.176 0.000 1.055 153 V CA 1.482 63.838 62.300 0.093 0.000 1.049 153 V CB -1.134 30.730 31.823 0.069 0.000 0.662 153 V HN 0.872 nan 8.190 nan 0.000 0.455 154 G N 0.705 109.563 108.800 0.096 0.000 2.305 154 G HA2 -0.280 3.686 3.960 0.011 0.000 0.287 154 G HA3 -0.280 3.686 3.960 0.011 0.000 0.287 154 G C -0.033 174.935 174.900 0.113 0.000 1.036 154 G CA 0.477 45.661 45.100 0.141 0.000 0.887 154 G HN 0.534 nan 8.290 nan 0.000 0.505 155 L N 0.171 121.433 121.223 0.066 0.000 2.660 155 L HA 0.453 4.799 4.340 0.011 0.000 0.272 155 L C 0.722 177.616 176.870 0.040 0.000 1.194 155 L CA 0.761 55.620 54.840 0.030 0.000 0.945 155 L CB 0.098 42.171 42.059 0.023 0.000 1.212 155 L HN 0.388 nan 8.230 nan 0.000 0.490 156 R N 3.844 124.357 120.500 0.021 0.000 2.621 156 R HA 0.402 4.748 4.340 0.011 0.000 0.284 156 R C -1.127 175.198 176.300 0.042 0.000 0.998 156 R CA -0.937 55.192 56.100 0.048 0.000 0.895 156 R CB 1.747 32.095 30.300 0.081 0.000 1.195 156 R HN 0.543 nan 8.270 nan 0.000 0.450 157 Q N 1.448 121.283 119.800 0.059 0.000 2.267 157 Q HA 0.323 4.669 4.340 0.011 0.000 0.255 157 Q C -0.088 175.990 176.000 0.130 0.000 0.923 157 Q CA -0.250 55.591 55.803 0.064 0.000 0.925 157 Q CB 1.708 30.469 28.738 0.038 0.000 1.195 157 Q HN 0.682 nan 8.270 nan 0.000 0.417 158 A N 2.679 125.603 122.820 0.174 0.000 2.429 158 A HA 0.157 4.483 4.320 0.011 0.000 0.242 158 A C -0.262 177.434 177.584 0.187 0.000 1.088 158 A CA -0.331 51.873 52.037 0.279 0.000 0.784 158 A CB 0.073 19.294 19.000 0.368 0.000 1.038 158 A HN 0.659 nan 8.150 nan 0.000 0.501 159 F N 1.725 121.709 119.950 0.056 0.000 2.538 159 F HA 0.257 4.790 4.527 0.010 0.000 0.371 159 F C 1.188 177.005 175.800 0.029 0.000 1.087 159 F CA 0.671 58.684 58.000 0.021 0.000 1.250 159 F CB 0.620 39.612 39.000 -0.015 0.000 1.110 159 F HN 0.460 nan 8.300 nan 0.000 0.570 160 S N 4.057 119.343 115.700 -0.691 0.000 2.481 160 S HA 0.159 4.636 4.470 0.011 0.000 0.282 160 S C 0.268 174.673 174.600 -0.326 0.000 1.243 160 S CA 0.083 58.019 58.200 -0.440 0.000 1.078 160 S CB -0.555 62.387 63.200 -0.431 0.000 0.916 160 S HN 0.818 nan 8.310 nan 0.000 0.495 161 T N 3.976 118.482 114.554 -0.080 0.000 3.466 161 T HA 0.422 4.778 4.350 0.011 0.000 0.297 161 T C -1.824 172.872 174.700 -0.007 0.000 1.640 161 T CA -1.299 60.816 62.100 0.024 0.000 1.631 161 T CB 1.138 70.068 68.868 0.103 0.000 0.928 161 T HN 0.415 nan 8.240 nan 0.000 0.688 162 P HA -0.077 nan 4.420 nan 0.000 0.217 162 P C 1.009 178.299 177.300 -0.016 0.000 1.151 162 P CA 1.022 64.109 63.100 -0.021 0.000 0.828 162 P CB 0.113 31.802 31.700 -0.020 0.000 0.788 163 N N -0.117 118.604 118.700 0.035 0.000 2.171 163 N HA -0.062 4.685 4.740 0.011 0.000 0.184 163 N C 2.020 177.428 175.510 -0.170 0.000 1.021 163 N CA 0.305 53.397 53.050 0.071 0.000 0.854 163 N CB -0.636 38.018 38.487 0.279 0.000 0.994 163 N HN 0.057 nan 8.380 nan 0.000 0.426 164 L N 0.694 121.712 121.223 -0.343 0.000 2.012 164 L HA -0.157 4.189 4.340 0.011 0.000 0.210 164 L C 2.153 178.773 176.870 -0.416 0.000 1.073 164 L CA 1.092 55.461 54.840 -0.785 0.000 0.748 164 L CB -0.276 41.548 42.059 -0.393 0.000 0.891 164 L HN 0.196 nan 8.230 nan 0.000 0.431 165 L N 0.536 121.636 121.223 -0.205 0.000 1.990 165 L HA -0.282 4.064 4.340 0.011 0.000 0.213 165 L C 2.567 179.360 176.870 -0.128 0.000 1.072 165 L CA 2.390 57.153 54.840 -0.129 0.000 0.755 165 L CB -0.715 41.301 42.059 -0.072 0.000 0.889 165 L HN 0.275 nan 8.230 nan 0.000 0.432 166 K N -0.264 120.069 120.400 -0.111 0.000 2.002 166 K HA -0.234 4.092 4.320 0.011 0.000 0.209 166 K C 2.160 178.707 176.600 -0.088 0.000 1.048 166 K CA 1.826 58.067 56.287 -0.076 0.000 0.930 166 K CB -0.434 32.042 32.500 -0.039 0.000 0.714 166 K HN 0.374 nan 8.250 nan 0.000 0.438 167 E N -0.122 119.998 120.200 -0.134 0.000 2.077 167 E HA -0.111 4.245 4.350 0.011 0.000 0.193 167 E C 1.519 178.053 176.600 -0.110 0.000 0.989 167 E CA 1.294 57.633 56.400 -0.102 0.000 0.800 167 E CB -0.180 29.458 29.700 -0.104 0.000 0.746 167 E HN 0.298 nan 8.360 nan 0.000 0.452 168 L N 0.759 121.875 121.223 -0.178 0.000 2.509 168 L HA 0.140 4.486 4.340 0.011 0.000 0.222 168 L C 0.362 177.178 176.870 -0.090 0.000 1.123 168 L CA 0.501 55.268 54.840 -0.122 0.000 0.856 168 L CB -0.864 41.107 42.059 -0.146 0.000 0.985 168 L HN 0.196 nan 8.230 nan 0.000 0.456 169 N N 0.435 119.079 118.700 -0.094 0.000 2.671 169 N HA -0.229 4.517 4.740 0.011 0.000 0.261 169 N C -0.916 174.532 175.510 -0.103 0.000 1.053 169 N CA 0.418 53.418 53.050 -0.084 0.000 0.732 169 N CB -1.002 37.447 38.487 -0.063 0.000 0.887 169 N HN 0.243 nan 8.380 nan 0.000 0.546 170 L N 0.734 121.887 121.223 -0.117 0.000 2.334 170 L HA 0.412 4.759 4.340 0.011 0.000 0.275 170 L C 1.099 177.843 176.870 -0.210 0.000 1.036 170 L CA -1.018 53.731 54.840 -0.152 0.000 0.807 170 L CB 1.210 43.203 42.059 -0.109 0.000 1.231 170 L HN 0.118 nan 8.230 nan 0.000 0.438 171 K N 2.050 122.214 120.400 -0.393 0.000 2.319 171 K HA 0.403 4.729 4.320 0.011 0.000 0.265 171 K C -0.702 175.697 176.600 -0.336 0.000 1.000 171 K CA 0.018 55.975 56.287 -0.551 0.000 0.943 171 K CB 1.127 32.896 32.500 -1.218 0.000 0.950 171 K HN 0.405 nan 8.250 nan 0.000 0.485 172 I N -0.238 120.306 120.570 -0.044 0.000 2.769 172 I HA 0.570 4.746 4.170 0.011 0.000 0.298 172 I C -0.643 175.677 176.117 0.338 0.000 1.128 172 I CA -0.182 61.231 61.300 0.189 0.000 1.031 172 I CB 2.128 40.174 38.000 0.077 0.000 1.235 172 I HN 0.759 nan 8.210 nan 0.000 0.423 173 G N 4.831 113.812 108.800 0.301 0.000 2.550 173 G HA2 0.342 4.309 3.960 0.011 0.000 0.293 173 G HA3 0.342 4.309 3.960 0.011 0.000 0.293 173 G C -1.906 173.009 174.900 0.025 0.000 1.402 173 G CA -0.977 44.208 45.100 0.140 0.000 0.784 173 G HN 0.713 nan 8.290 nan 0.000 0.482 174 R N -0.403 120.078 120.500 -0.033 0.000 2.390 174 R HA 0.556 4.902 4.340 0.011 0.000 0.291 174 R C -0.838 175.389 176.300 -0.121 0.000 1.070 174 R CA -0.537 55.515 56.100 -0.080 0.000 1.014 174 R CB 0.903 31.159 30.300 -0.074 0.000 1.007 174 R HN 0.443 nan 8.270 nan 0.000 0.466 175 L N 2.818 123.938 121.223 -0.172 0.000 2.309 175 L HA 0.401 4.748 4.340 0.011 0.000 0.282 175 L C -0.880 175.892 176.870 -0.164 0.000 1.036 175 L CA 0.299 55.023 54.840 -0.194 0.000 0.806 175 L CB 1.923 43.798 42.059 -0.305 0.000 1.220 175 L HN 0.604 nan 8.230 nan 0.000 0.429 176 S N 2.617 118.276 115.700 -0.069 0.000 2.473 176 S HA 0.762 5.238 4.470 0.011 0.000 0.307 176 S C -0.604 174.060 174.600 0.106 0.000 1.094 176 S CA -0.381 57.845 58.200 0.044 0.000 1.070 176 S CB 0.893 64.203 63.200 0.183 0.000 1.019 176 S HN 0.801 nan 8.310 nan 0.000 0.480 177 T N 3.226 117.700 114.554 -0.133 0.000 2.856 177 T HA 0.827 5.183 4.350 0.011 0.000 0.283 177 T C 0.057 174.396 174.700 -0.602 0.000 1.008 177 T CA -0.535 61.401 62.100 -0.274 0.000 0.997 177 T CB 1.550 70.151 68.868 -0.446 0.000 0.992 177 T HN 0.871 nan 8.240 nan 0.000 0.454 178 G N 0.420 108.978 108.800 -0.404 0.000 2.623 178 G HA2 0.417 4.383 3.960 0.011 0.000 0.290 178 G HA3 0.417 4.383 3.960 0.011 0.000 0.290 178 G C -0.578 174.296 174.900 -0.043 0.000 1.437 178 G CA -0.606 44.305 45.100 -0.314 0.000 0.798 178 G HN 0.548 nan 8.290 nan 0.000 0.488 179 D N -0.041 120.356 120.400 -0.005 0.000 2.328 179 D HA 0.141 4.787 4.640 0.011 0.000 0.226 179 D C 0.502 176.812 176.300 0.016 0.000 1.066 179 D CA 0.676 54.683 54.000 0.011 0.000 0.861 179 D CB 0.492 41.299 40.800 0.011 0.000 0.912 179 D HN 0.138 nan 8.370 nan 0.000 0.521 180 S N 0.495 116.219 115.700 0.040 0.000 2.501 180 S HA 0.212 4.689 4.470 0.011 0.000 0.301 180 S C 0.735 175.339 174.600 0.006 0.000 1.096 180 S CA -0.663 57.553 58.200 0.027 0.000 1.063 180 S CB 2.631 65.857 63.200 0.042 0.000 1.042 180 S HN 0.030 nan 8.310 nan 0.000 0.494 181 L N 2.384 123.581 121.223 -0.043 0.000 2.209 181 L HA 0.156 4.503 4.340 0.011 0.000 0.207 181 L C 0.824 177.645 176.870 -0.082 0.000 1.094 181 L CA 1.311 56.087 54.840 -0.107 0.000 0.790 181 L CB -0.432 41.529 42.059 -0.163 0.000 0.932 181 L HN 0.773 nan 8.230 nan 0.000 0.447 182 D N -0.297 120.077 120.400 -0.043 0.000 2.425 182 D HA 0.149 4.795 4.640 0.011 0.000 0.274 182 D C -0.147 176.137 176.300 -0.027 0.000 1.242 182 D CA -0.363 53.615 54.000 -0.036 0.000 1.060 182 D CB 0.476 41.265 40.800 -0.019 0.000 1.112 182 D HN 0.146 nan 8.370 nan 0.000 0.561 183 M N 0.462 120.046 119.600 -0.027 0.000 2.183 183 M HA 0.246 4.733 4.480 0.011 0.000 0.277 183 M C -0.896 175.398 176.300 -0.009 0.000 0.995 183 M CA -0.450 54.833 55.300 -0.029 0.000 0.969 183 M CB 1.631 34.197 32.600 -0.057 0.000 1.659 183 M HN 0.612 nan 8.290 nan 0.000 0.462 184 S N 2.614 118.319 115.700 0.008 0.000 2.624 184 S HA 0.309 4.785 4.470 0.011 0.000 0.263 184 S C 0.797 175.403 174.600 0.009 0.000 1.287 184 S CA 0.057 58.265 58.200 0.013 0.000 0.990 184 S CB 1.141 64.356 63.200 0.024 0.000 0.950 184 S HN 0.769 nan 8.310 nan 0.000 0.561 185 T N 1.849 116.409 114.554 0.010 0.000 2.684 185 T HA -0.155 4.202 4.350 0.011 0.000 0.267 185 T C 1.853 176.559 174.700 0.011 0.000 1.036 185 T CA 2.212 64.317 62.100 0.009 0.000 1.148 185 T CB -0.574 68.298 68.868 0.007 0.000 0.863 185 T HN 0.700 nan 8.240 nan 0.000 0.436 186 Q N 0.921 120.732 119.800 0.018 0.000 2.167 186 Q HA -0.045 4.302 4.340 0.011 0.000 0.202 186 Q C 2.126 178.149 176.000 0.039 0.000 0.970 186 Q CA 1.093 56.911 55.803 0.025 0.000 0.855 186 Q CB -0.269 28.486 28.738 0.028 0.000 0.911 186 Q HN 0.458 nan 8.270 nan 0.000 0.438 187 D N 0.541 120.969 120.400 0.047 0.000 2.092 187 D HA -0.197 4.449 4.640 0.011 0.000 0.193 187 D C 1.672 177.952 176.300 -0.034 0.000 0.994 187 D CA 1.157 55.187 54.000 0.050 0.000 0.828 187 D CB -0.187 40.628 40.800 0.026 0.000 0.963 187 D HN 0.381 nan 8.370 nan 0.000 0.450 188 E N 0.113 120.296 120.200 -0.028 0.000 2.058 188 E HA -0.163 4.193 4.350 0.011 0.000 0.194 188 E C 1.820 178.403 176.600 -0.028 0.000 0.997 188 E CA 1.391 57.779 56.400 -0.020 0.000 0.801 188 E CB 0.085 29.791 29.700 0.011 0.000 0.746 188 E HN 0.111 nan 8.360 nan 0.000 0.450 189 T N 1.476 116.023 114.554 -0.012 0.000 2.665 189 T HA -0.200 4.157 4.350 0.011 0.000 0.268 189 T C 1.896 176.586 174.700 -0.016 0.000 1.035 189 T CA 1.403 63.496 62.100 -0.013 0.000 1.151 189 T CB -0.238 68.630 68.868 0.000 0.000 0.862 189 T HN 0.147 nan 8.240 nan 0.000 0.438 190 L N -0.101 121.126 121.223 0.007 0.000 2.027 190 L HA -0.002 4.344 4.340 0.011 0.000 0.206 190 L C 2.423 179.292 176.870 -0.003 0.000 1.074 190 L CA 1.060 55.915 54.840 0.025 0.000 0.745 190 L CB -0.429 41.678 42.059 0.081 0.000 0.898 190 L HN 0.269 nan 8.230 nan 0.000 0.433 191 I N -0.179 120.371 120.570 -0.033 0.000 2.151 191 I HA -0.370 3.807 4.170 0.011 0.000 0.243 191 I C 2.338 178.345 176.117 -0.184 0.000 1.080 191 I CA 1.683 62.920 61.300 -0.104 0.000 1.339 191 I CB -0.252 37.660 38.000 -0.147 0.000 1.039 191 I HN 0.196 nan 8.210 nan 0.000 0.409 192 I N 0.422 120.884 120.570 -0.181 0.000 2.202 192 I HA -0.247 3.930 4.170 0.011 0.000 0.242 192 I C 2.782 178.820 176.117 -0.132 0.000 1.091 192 I CA 1.225 62.404 61.300 -0.203 0.000 1.368 192 I CB -0.530 37.375 38.000 -0.158 0.000 1.058 192 I HN 0.172 nan 8.210 nan 0.000 0.410 193 A N 0.889 123.661 122.820 -0.081 0.000 1.940 193 A HA -0.191 4.135 4.320 0.011 0.000 0.219 193 A C 1.879 179.432 177.584 -0.052 0.000 1.176 193 A CA 1.769 53.775 52.037 -0.052 0.000 0.631 193 A CB -0.572 18.412 19.000 -0.026 0.000 0.814 193 A HN 0.428 nan 8.150 nan 0.000 0.446 194 N N -0.333 118.333 118.700 -0.057 0.000 2.398 194 N HA -0.000 4.746 4.740 0.011 0.000 0.188 194 N C -0.178 175.283 175.510 -0.082 0.000 1.122 194 N CA 0.920 53.938 53.050 -0.053 0.000 0.866 194 N CB -0.045 38.423 38.487 -0.032 0.000 0.970 194 N HN 0.472 nan 8.380 nan 0.000 0.462 195 D N -0.184 120.144 120.400 -0.119 0.000 2.708 195 D HA -0.187 4.460 4.640 0.011 0.000 0.236 195 D C -0.334 175.872 176.300 -0.156 0.000 1.146 195 D CA 0.549 54.463 54.000 -0.143 0.000 0.662 195 D CB -1.087 39.658 40.800 -0.092 0.000 1.059 195 D HN 0.371 nan 8.370 nan 0.000 0.428 196 A N -0.658 122.046 122.820 -0.194 0.000 2.407 196 A HA 0.502 4.828 4.320 0.011 0.000 0.248 196 A C 1.555 179.021 177.584 -0.197 0.000 1.082 196 A CA 0.572 52.511 52.037 -0.163 0.000 0.785 196 A CB 0.705 19.633 19.000 -0.119 0.000 1.020 196 A HN 0.272 nan 8.150 nan 0.000 0.489 197 T N 1.292 115.778 114.554 -0.113 0.000 3.040 197 T HA 0.262 4.618 4.350 0.011 0.000 0.252 197 T C 0.355 175.038 174.700 -0.029 0.000 1.064 197 T CA 0.729 62.784 62.100 -0.076 0.000 1.110 197 T CB -0.282 68.506 68.868 -0.133 0.000 0.921 197 T HN 0.457 nan 8.240 nan 0.000 0.480 198 L N 0.728 121.896 121.223 -0.090 0.000 2.354 198 L HA 0.632 4.978 4.340 0.011 0.000 0.264 198 L C -0.625 176.229 176.870 -0.027 0.000 1.008 198 L CA -1.097 53.671 54.840 -0.120 0.000 0.819 198 L CB 2.405 44.310 42.059 -0.255 0.000 1.339 198 L HN -0.170 nan 8.230 nan 0.000 0.420 199 K N 1.803 122.186 120.400 -0.028 0.000 2.541 199 K HA 0.424 4.750 4.320 0.011 0.000 0.250 199 K C -1.822 174.770 176.600 -0.013 0.000 0.950 199 K CA -0.465 55.827 56.287 0.009 0.000 0.805 199 K CB 1.695 34.189 32.500 -0.010 0.000 1.166 199 K HN 0.755 nan 8.250 nan 0.000 0.430 200 D N 3.311 123.720 120.400 0.014 0.000 2.837 200 D HA 0.244 4.891 4.640 0.011 0.000 0.294 200 D C 0.101 176.399 176.300 -0.004 0.000 1.158 200 D CA -0.549 53.441 54.000 -0.017 0.000 1.073 200 D CB 0.945 41.727 40.800 -0.030 0.000 1.419 200 D HN 0.540 nan 8.370 nan 0.000 0.584 201 M N -0.974 118.611 119.600 -0.026 0.000 2.300 201 M HA 0.240 4.726 4.480 0.011 0.000 0.313 201 M C 0.065 176.358 176.300 -0.012 0.000 0.988 201 M CA 0.155 55.443 55.300 -0.021 0.000 1.012 201 M CB 0.978 33.561 32.600 -0.028 0.000 1.586 201 M HN 0.291 nan 8.290 nan 0.000 0.562 202 E N -0.752 119.439 120.200 -0.015 0.000 2.489 202 E HA 0.211 4.567 4.350 0.011 0.000 0.208 202 E C 1.805 178.403 176.600 -0.004 0.000 0.814 202 E CA 0.556 56.963 56.400 0.012 0.000 1.348 202 E CB -0.211 29.515 29.700 0.044 0.000 1.334 202 E HN 0.311 nan 8.360 nan 0.000 0.672 203 G N 1.543 110.324 108.800 -0.032 0.000 2.529 203 G HA2 -0.342 3.625 3.960 0.011 0.000 0.219 203 G HA3 -0.342 3.625 3.960 0.011 0.000 0.219 203 G C 1.656 176.487 174.900 -0.115 0.000 1.177 203 G CA 1.437 46.533 45.100 -0.007 0.000 0.773 203 G HN 0.362 nan 8.290 nan 0.000 0.573 204 A N 0.801 123.360 122.820 -0.435 0.000 1.972 204 A HA 0.301 4.628 4.320 0.011 0.000 0.219 204 A C 2.761 180.123 177.584 -0.370 0.000 1.169 204 A CA 2.228 53.855 52.037 -0.684 0.000 0.635 204 A CB -0.581 17.446 19.000 -1.622 0.000 0.810 204 A HN 0.845 nan 8.150 nan 0.000 0.446 205 A N -0.609 122.123 122.820 -0.147 0.000 1.929 205 A HA 0.097 4.424 4.320 0.011 0.000 0.216 205 A C 2.171 179.882 177.584 0.212 0.000 1.176 205 A CA 1.445 53.612 52.037 0.218 0.000 0.628 205 A CB -0.788 18.350 19.000 0.230 0.000 0.816 205 A HN 0.348 nan 8.150 nan 0.000 0.444 206 V N 0.156 120.163 119.914 0.154 0.000 2.332 206 V HA -0.294 3.833 4.120 0.011 0.000 0.248 206 V C 3.052 179.246 176.094 0.167 0.000 1.055 206 V CA 2.029 64.416 62.300 0.146 0.000 1.038 206 V CB -1.302 30.599 31.823 0.129 0.000 0.651 206 V HN 0.601 nan 8.190 nan 0.000 0.450 207 A N -0.933 122.038 122.820 0.251 0.000 1.902 207 A HA -0.276 4.051 4.320 0.011 0.000 0.217 207 A C 2.164 179.857 177.584 0.183 0.000 1.181 207 A CA 2.108 54.293 52.037 0.245 0.000 0.623 207 A CB -0.788 18.377 19.000 0.274 0.000 0.818 207 A HN 0.656 nan 8.150 nan 0.000 0.443 208 Y N 0.757 121.125 120.300 0.113 0.000 2.128 208 Y HA -0.208 4.346 4.550 0.006 0.000 0.284 208 Y C 2.317 178.283 175.900 0.109 0.000 1.154 208 Y CA 2.120 60.294 58.100 0.123 0.000 1.149 208 Y CB -0.382 38.179 38.460 0.169 0.000 0.976 208 Y HN 0.067 nan 8.280 nan 0.000 0.505 209 V N 0.499 120.486 119.914 0.122 0.000 2.343 209 V HA -0.307 3.820 4.120 0.011 0.000 0.247 209 V C 2.685 178.771 176.094 -0.013 0.000 1.051 209 V CA 1.744 64.072 62.300 0.047 0.000 1.036 209 V CB -1.632 30.291 31.823 0.167 0.000 0.654 209 V HN 0.573 nan 8.190 nan 0.000 0.451 210 A N 0.004 122.823 122.820 -0.003 0.000 1.933 210 A HA -0.283 4.043 4.320 0.011 0.000 0.218 210 A C 2.076 179.633 177.584 -0.045 0.000 1.175 210 A CA 2.090 54.107 52.037 -0.033 0.000 0.628 210 A CB -0.627 18.350 19.000 -0.039 0.000 0.814 210 A HN 0.562 nan 8.150 nan 0.000 0.444 211 D N -0.437 119.932 120.400 -0.052 0.000 2.084 211 D HA -0.130 4.517 4.640 0.011 0.000 0.194 211 D C 1.768 178.005 176.300 -0.105 0.000 0.990 211 D CA 1.141 55.103 54.000 -0.063 0.000 0.826 211 D CB -0.302 40.464 40.800 -0.056 0.000 0.971 211 D HN 0.199 nan 8.370 nan 0.000 0.453 212 L N 0.043 121.145 121.223 -0.201 0.000 2.079 212 L HA -0.050 4.297 4.340 0.011 0.000 0.210 212 L C 1.885 178.721 176.870 -0.056 0.000 1.081 212 L CA 1.394 56.132 54.840 -0.170 0.000 0.752 212 L CB -0.197 41.699 42.059 -0.271 0.000 0.896 212 L HN 0.169 nan 8.230 nan 0.000 0.433 213 L N -1.108 120.091 121.223 -0.039 0.000 2.700 213 L HA 0.108 4.455 4.340 0.011 0.000 0.234 213 L C 0.520 177.363 176.870 -0.046 0.000 1.156 213 L CA -0.141 54.681 54.840 -0.029 0.000 0.946 213 L CB -0.195 41.842 42.059 -0.037 0.000 1.216 213 L HN 0.144 nan 8.230 nan 0.000 0.493 214 K N 1.206 121.580 120.400 -0.043 0.000 3.148 214 K HA -0.169 4.158 4.320 0.011 0.000 0.267 214 K C -0.520 176.044 176.600 -0.060 0.000 0.996 214 K CA 0.456 56.720 56.287 -0.038 0.000 0.737 214 K CB -1.173 31.311 32.500 -0.027 0.000 1.308 214 K HN 0.184 nan 8.250 nan 0.000 0.470 215 I N 0.545 121.069 120.570 -0.077 0.000 2.378 215 I HA 0.261 4.437 4.170 0.011 0.000 0.291 215 I C -2.041 173.993 176.117 -0.138 0.000 0.992 215 I CA -2.873 58.354 61.300 -0.121 0.000 1.154 215 I CB 1.015 38.938 38.000 -0.129 0.000 1.315 215 I HN -0.166 nan 8.210 nan 0.000 0.448 216 P HA 0.024 nan 4.420 nan 0.000 0.262 216 P C -0.446 176.720 177.300 -0.224 0.000 1.182 216 P CA 0.246 63.164 63.100 -0.304 0.000 0.761 216 P CB 0.745 31.919 31.700 -0.877 0.000 0.795 217 V N 5.269 125.122 119.914 -0.101 0.000 2.604 217 V HA 0.630 4.757 4.120 0.011 0.000 0.305 217 V C -0.535 175.424 176.094 -0.224 0.000 1.043 217 V CA -0.751 61.408 62.300 -0.235 0.000 0.888 217 V CB 2.130 33.788 31.823 -0.275 0.000 0.995 217 V HN 0.401 nan 8.190 nan 0.000 0.429 218 V N 3.942 123.623 119.914 -0.388 0.000 2.914 218 V HA 0.786 4.913 4.120 0.011 0.000 0.314 218 V C -1.269 174.522 176.094 -0.505 0.000 1.084 218 V CA -0.798 61.353 62.300 -0.248 0.000 0.963 218 V CB 1.983 33.773 31.823 -0.054 0.000 1.025 218 V HN 0.698 nan 8.190 nan 0.000 0.432 219 F N 2.420 122.383 119.950 0.021 0.000 2.540 219 F HA 0.787 5.319 4.527 0.010 0.000 0.317 219 F C -0.339 175.498 175.800 0.062 0.000 1.104 219 F CA -0.770 57.249 58.000 0.031 0.000 0.913 219 F CB 2.141 41.157 39.000 0.027 0.000 1.170 219 F HN 0.370 nan 8.300 nan 0.000 0.450 220 L N 4.408 125.777 121.223 0.243 0.000 2.343 220 L HA 0.552 4.899 4.340 0.011 0.000 0.278 220 L C -0.755 176.239 176.870 0.208 0.000 0.996 220 L CA -0.737 54.228 54.840 0.207 0.000 0.831 220 L CB 1.511 43.675 42.059 0.177 0.000 1.232 220 L HN 0.451 nan 8.230 nan 0.000 0.413 221 K N 3.319 123.845 120.400 0.210 0.000 2.502 221 K HA 0.666 4.992 4.320 0.011 0.000 0.254 221 K C -0.932 175.780 176.600 0.187 0.000 0.947 221 K CA -0.417 55.971 56.287 0.169 0.000 0.834 221 K CB 2.625 35.192 32.500 0.111 0.000 1.112 221 K HN 0.593 nan 8.250 nan 0.000 0.427 222 A N 2.999 125.909 122.820 0.151 0.000 2.258 222 A HA 0.412 4.738 4.320 0.011 0.000 0.316 222 A C -0.065 177.594 177.584 0.125 0.000 1.279 222 A CA -0.685 51.442 52.037 0.151 0.000 0.876 222 A CB 0.586 19.656 19.000 0.117 0.000 1.170 222 A HN 0.391 nan 8.150 nan 0.000 0.520 223 V N 3.931 123.927 119.914 0.136 0.000 2.421 223 V HA 0.093 4.219 4.120 0.011 0.000 0.271 223 V C 1.535 177.677 176.094 0.079 0.000 1.031 223 V CA 1.095 63.447 62.300 0.086 0.000 1.032 223 V CB 0.106 31.984 31.823 0.093 0.000 1.009 223 V HN 1.061 nan 8.190 nan 0.000 0.477 224 T N -0.006 114.604 114.554 0.092 0.000 3.037 224 T HA 0.125 4.481 4.350 0.011 0.000 0.252 224 T C 0.314 175.063 174.700 0.082 0.000 1.073 224 T CA 0.229 62.391 62.100 0.103 0.000 1.091 224 T CB 0.078 69.072 68.868 0.210 0.000 0.935 224 T HN 0.791 nan 8.240 nan 0.000 0.488 225 D N 0.389 120.820 120.400 0.052 0.000 2.736 225 D HA 0.290 4.936 4.640 0.011 0.000 0.223 225 D C -1.295 174.964 176.300 -0.069 0.000 1.231 225 D CA -0.811 53.195 54.000 0.010 0.000 0.818 225 D CB 1.609 42.435 40.800 0.044 0.000 1.587 225 D HN 0.144 nan 8.370 nan 0.000 0.463 226 L N 2.015 123.183 121.223 -0.093 0.000 2.262 226 L HA 0.207 4.553 4.340 0.011 0.000 0.288 226 L C 1.584 178.303 176.870 -0.251 0.000 1.035 226 L CA -0.815 53.926 54.840 -0.164 0.000 0.820 226 L CB 1.814 43.813 42.059 -0.099 0.000 1.204 226 L HN 0.311 nan 8.230 nan 0.000 0.424 227 V N 1.412 121.046 119.914 -0.467 0.000 2.407 227 V HA -0.221 3.905 4.120 0.011 0.000 0.248 227 V C 1.621 177.453 176.094 -0.437 0.000 1.055 227 V CA 1.984 63.947 62.300 -0.563 0.000 1.049 227 V CB -0.486 30.754 31.823 -0.971 0.000 0.662 227 V HN 0.953 nan 8.190 nan 0.000 0.455 228 D N 0.141 120.275 120.400 -0.444 0.000 2.336 228 D HA 0.170 4.816 4.640 0.011 0.000 0.228 228 D C 0.838 177.094 176.300 -0.074 0.000 1.120 228 D CA 0.467 54.391 54.000 -0.127 0.000 0.839 228 D CB -0.215 40.628 40.800 0.072 0.000 0.932 228 D HN 0.353 nan 8.370 nan 0.000 0.509 229 G N 0.601 109.338 108.800 -0.105 0.000 2.532 229 G HA2 0.331 4.298 3.960 0.011 0.000 0.291 229 G HA3 0.331 4.298 3.960 0.011 0.000 0.291 229 G C 0.177 175.053 174.900 -0.041 0.000 1.349 229 G CA -0.382 44.683 45.100 -0.059 0.000 1.038 229 G HN 0.142 nan 8.290 nan 0.000 0.518 230 D N -1.778 118.606 120.400 -0.026 0.000 2.369 230 D HA 0.102 4.748 4.640 0.011 0.000 0.211 230 D C 0.474 176.765 176.300 -0.016 0.000 1.077 230 D CA 0.154 54.143 54.000 -0.017 0.000 0.842 230 D CB 0.354 41.148 40.800 -0.009 0.000 0.947 230 D HN 0.201 nan 8.370 nan 0.000 0.509 231 K N 1.110 121.499 120.400 -0.019 0.000 2.130 231 K HA 0.412 4.738 4.320 0.011 0.000 0.268 231 K C -2.531 174.060 176.600 -0.014 0.000 0.983 231 K CA -1.940 54.339 56.287 -0.012 0.000 0.893 231 K CB 0.916 33.412 32.500 -0.008 0.000 1.066 231 K HN -0.063 nan 8.250 nan 0.000 0.450 232 P HA 0.001 nan 4.420 nan 0.000 0.267 232 P C 0.354 177.657 177.300 0.004 0.000 1.200 232 P CA 0.024 63.122 63.100 -0.003 0.000 0.772 232 P CB 0.568 32.271 31.700 0.006 0.000 0.855 233 T N 1.575 116.126 114.554 -0.005 0.000 2.674 233 T HA -0.184 4.172 4.350 0.011 0.000 0.265 233 T C 1.776 176.516 174.700 0.067 0.000 1.039 233 T CA 1.920 64.021 62.100 0.002 0.000 1.150 233 T CB -0.687 68.156 68.868 -0.042 0.000 0.864 233 T HN 0.470 nan 8.240 nan 0.000 0.427 234 A N 1.374 124.233 122.820 0.065 0.000 1.902 234 A HA -0.152 4.175 4.320 0.011 0.000 0.217 234 A C 2.208 179.885 177.584 0.154 0.000 1.181 234 A CA 1.753 53.872 52.037 0.137 0.000 0.623 234 A CB -0.584 18.470 19.000 0.089 0.000 0.818 234 A HN 0.579 nan 8.150 nan 0.000 0.443 235 E N -0.881 119.368 120.200 0.082 0.000 2.051 235 E HA -0.218 4.139 4.350 0.011 0.000 0.192 235 E C 2.115 178.742 176.600 0.046 0.000 0.991 235 E CA 1.345 57.776 56.400 0.051 0.000 0.799 235 E CB -0.115 29.601 29.700 0.027 0.000 0.748 235 E HN 0.813 nan 8.360 nan 0.000 0.449 236 E N 0.107 120.342 120.200 0.058 0.000 2.072 236 E HA -0.190 4.166 4.350 0.011 0.000 0.191 236 E C 1.885 178.528 176.600 0.071 0.000 0.985 236 E CA 0.652 57.079 56.400 0.045 0.000 0.801 236 E CB -0.130 29.590 29.700 0.032 0.000 0.750 236 E HN 0.162 nan 8.360 nan 0.000 0.452 237 F N 1.577 121.514 119.950 -0.021 0.000 2.043 237 F HA -0.248 4.286 4.527 0.011 0.000 0.297 237 F C 1.828 177.624 175.800 -0.006 0.000 1.121 237 F CA 1.726 59.717 58.000 -0.015 0.000 1.199 237 F CB -0.523 38.468 39.000 -0.014 0.000 0.968 237 F HN 0.017 nan 8.300 nan 0.000 0.478 238 L N 0.083 121.151 121.223 -0.258 0.000 2.083 238 L HA -0.236 4.110 4.340 0.011 0.000 0.209 238 L C 2.687 179.426 176.870 -0.217 0.000 1.083 238 L CA 1.783 56.424 54.840 -0.332 0.000 0.752 238 L CB -0.938 41.060 42.059 -0.102 0.000 0.899 238 L HN 0.389 nan 8.230 nan 0.000 0.433 239 Q N 0.356 120.085 119.800 -0.118 0.000 2.084 239 Q HA -0.206 4.140 4.340 0.011 0.000 0.202 239 Q C 1.406 177.351 176.000 -0.093 0.000 0.978 239 Q CA 1.717 57.473 55.803 -0.079 0.000 0.844 239 Q CB 0.113 28.828 28.738 -0.038 0.000 0.898 239 Q HN 0.496 nan 8.270 nan 0.000 0.426 240 N N 0.191 118.827 118.700 -0.107 0.000 2.236 240 N HA -0.016 4.730 4.740 0.011 0.000 0.196 240 N C 1.471 176.912 175.510 -0.117 0.000 1.114 240 N CA 0.043 53.044 53.050 -0.082 0.000 0.859 240 N CB 0.260 38.726 38.487 -0.034 0.000 0.982 240 N HN 0.191 nan 8.380 nan 0.000 0.493 241 L N 1.550 122.636 121.223 -0.229 0.000 1.990 241 L HA -0.182 4.165 4.340 0.011 0.000 0.213 241 L C 1.945 178.738 176.870 -0.127 0.000 1.072 241 L CA 1.929 56.617 54.840 -0.255 0.000 0.755 241 L CB -1.215 40.574 42.059 -0.451 0.000 0.889 241 L HN 0.042 nan 8.230 nan 0.000 0.432 242 T N -1.227 113.260 114.554 -0.111 0.000 2.708 242 T HA -0.161 4.195 4.350 0.011 0.000 0.266 242 T C 1.947 176.618 174.700 -0.047 0.000 1.037 242 T CA 1.718 63.776 62.100 -0.070 0.000 1.146 242 T CB -0.410 68.421 68.868 -0.062 0.000 0.865 242 T HN 0.211 nan 8.240 nan 0.000 0.435 243 V N 1.173 121.061 119.914 -0.043 0.000 2.427 243 V HA -0.113 4.013 4.120 0.011 0.000 0.248 243 V C 2.628 178.713 176.094 -0.015 0.000 1.051 243 V CA 1.218 63.502 62.300 -0.027 0.000 1.048 243 V CB -0.555 31.254 31.823 -0.023 0.000 0.666 243 V HN 0.312 nan 8.190 nan 0.000 0.456 244 V N -0.349 119.557 119.914 -0.014 0.000 2.548 244 V HA -0.217 3.909 4.120 0.011 0.000 0.249 244 V C 2.537 178.640 176.094 0.015 0.000 1.055 244 V CA 2.331 64.637 62.300 0.011 0.000 1.065 244 V CB -0.878 30.961 31.823 0.025 0.000 0.681 244 V HN 0.594 nan 8.190 nan 0.000 0.462 245 T N 0.622 115.176 114.554 -0.000 0.000 2.759 245 T HA -0.186 4.170 4.350 0.011 0.000 0.269 245 T C 2.044 176.741 174.700 -0.004 0.000 1.042 245 T CA 1.661 63.762 62.100 0.002 0.000 1.140 245 T CB -0.348 68.512 68.868 -0.014 0.000 0.864 245 T HN 0.580 nan 8.240 nan 0.000 0.455 246 A N 1.244 124.057 122.820 -0.011 0.000 1.930 246 A HA 0.250 4.577 4.320 0.011 0.000 0.217 246 A C 2.643 180.225 177.584 -0.004 0.000 1.175 246 A CA 1.626 53.655 52.037 -0.014 0.000 0.627 246 A CB -1.004 17.984 19.000 -0.019 0.000 0.815 246 A HN 0.495 nan 8.150 nan 0.000 0.443 247 A N -0.303 122.521 122.820 0.006 0.000 1.908 247 A HA -0.078 4.249 4.320 0.011 0.000 0.218 247 A C 2.125 179.725 177.584 0.028 0.000 1.181 247 A CA 1.772 53.819 52.037 0.017 0.000 0.627 247 A CB -0.656 18.359 19.000 0.025 0.000 0.818 247 A HN 0.669 nan 8.150 nan 0.000 0.445 248 L N 0.110 121.355 121.223 0.036 0.000 2.042 248 L HA -0.183 4.163 4.340 0.011 0.000 0.210 248 L C 2.390 179.280 176.870 0.032 0.000 1.076 248 L CA 2.668 57.538 54.840 0.049 0.000 0.749 248 L CB -0.593 41.500 42.059 0.057 0.000 0.893 248 L HN 0.564 nan 8.230 nan 0.000 0.432 249 E N -0.200 120.004 120.200 0.006 0.000 2.058 249 E HA -0.214 4.143 4.350 0.011 0.000 0.194 249 E C 2.061 178.670 176.600 0.015 0.000 0.997 249 E CA 1.519 57.913 56.400 -0.009 0.000 0.801 249 E CB -0.596 29.086 29.700 -0.030 0.000 0.746 249 E HN 0.585 nan 8.360 nan 0.000 0.450 250 G N 0.020 108.828 108.800 0.012 0.000 2.440 250 G HA2 -0.278 3.689 3.960 0.011 0.000 0.218 250 G HA3 -0.278 3.689 3.960 0.011 0.000 0.218 250 G C 1.707 176.631 174.900 0.039 0.000 1.154 250 G CA 1.593 46.703 45.100 0.017 0.000 0.767 250 G HN 0.344 nan 8.290 nan 0.000 0.552 251 T N 1.522 116.103 114.554 0.045 0.000 2.737 251 T HA 0.099 4.455 4.350 0.011 0.000 0.265 251 T C 2.835 177.592 174.700 0.094 0.000 1.038 251 T CA 1.400 63.535 62.100 0.058 0.000 1.144 251 T CB -0.378 68.522 68.868 0.053 0.000 0.866 251 T HN 0.367 nan 8.240 nan 0.000 0.434 252 A N 1.336 124.219 122.820 0.105 0.000 1.933 252 A HA -0.129 4.198 4.320 0.011 0.000 0.218 252 A C 2.529 180.213 177.584 0.167 0.000 1.175 252 A CA 2.023 54.153 52.037 0.154 0.000 0.628 252 A CB -1.256 17.787 19.000 0.072 0.000 0.814 252 A HN 0.462 nan 8.150 nan 0.000 0.444 253 T N -0.034 114.622 114.554 0.169 0.000 2.746 253 T HA -0.134 4.222 4.350 0.011 0.000 0.267 253 T C 1.907 176.756 174.700 0.249 0.000 1.039 253 T CA 1.795 64.070 62.100 0.292 0.000 1.142 253 T CB -0.187 68.774 68.868 0.155 0.000 0.866 253 T HN 0.567 nan 8.240 nan 0.000 0.444 254 K N 0.455 120.950 120.400 0.159 0.000 2.148 254 K HA 0.014 4.341 4.320 0.011 0.000 0.204 254 K C 2.282 178.993 176.600 0.185 0.000 1.050 254 K CA 0.638 57.015 56.287 0.150 0.000 0.942 254 K CB -0.236 32.319 32.500 0.090 0.000 0.724 254 K HN 0.147 nan 8.250 nan 0.000 0.446 255 V N 1.739 121.754 119.914 0.168 0.000 2.307 255 V HA -0.245 3.881 4.120 0.011 0.000 0.245 255 V C 2.140 178.363 176.094 0.215 0.000 1.045 255 V CA 1.622 64.028 62.300 0.176 0.000 1.024 255 V CB -0.340 31.571 31.823 0.146 0.000 0.651 255 V HN 0.255 nan 8.190 nan 0.000 0.449 256 I N 0.563 121.248 120.570 0.192 0.000 2.163 256 I HA -0.252 3.924 4.170 0.011 0.000 0.243 256 I C 2.384 178.609 176.117 0.181 0.000 1.085 256 I CA 1.552 62.920 61.300 0.115 0.000 1.347 256 I CB -0.550 37.363 38.000 -0.146 0.000 1.044 256 I HN 0.364 nan 8.210 nan 0.000 0.408 257 N N 0.667 119.519 118.700 0.254 0.000 2.120 257 N HA -0.223 4.523 4.740 0.011 0.000 0.188 257 N C 1.788 177.427 175.510 0.214 0.000 1.024 257 N CA 1.423 54.632 53.050 0.265 0.000 0.852 257 N CB -0.600 38.038 38.487 0.251 0.000 1.003 257 N HN 0.293 nan 8.380 nan 0.000 0.424 258 F N 1.615 121.623 119.950 0.097 0.000 2.102 258 F HA -0.000 4.533 4.527 0.010 0.000 0.298 258 F C 2.154 177.989 175.800 0.059 0.000 1.105 258 F CA 0.966 59.008 58.000 0.070 0.000 1.239 258 F CB -0.211 38.825 39.000 0.060 0.000 0.991 258 F HN -0.084 nan 8.300 nan 0.000 0.474 259 I N 0.132 120.806 120.570 0.175 0.000 2.286 259 I HA -0.304 3.872 4.170 0.011 0.000 0.248 259 I C 0.672 176.777 176.117 -0.020 0.000 1.115 259 I CA 0.867 62.207 61.300 0.067 0.000 1.392 259 I CB -0.855 37.195 38.000 0.083 0.000 1.065 259 I HN 0.100 nan 8.210 nan 0.000 0.418 260 N N 1.046 119.759 118.700 0.021 0.000 2.359 260 N HA 0.027 4.773 4.740 0.011 0.000 0.261 260 N C 0.898 176.384 175.510 -0.040 0.000 1.267 260 N CA 1.325 54.388 53.050 0.022 0.000 0.864 260 N CB 0.433 38.975 38.487 0.092 0.000 1.063 260 N HN 0.420 nan 8.380 nan 0.000 0.474 261 G N 2.326 111.104 108.800 -0.036 0.000 2.205 261 G HA2 -0.309 3.657 3.960 0.011 0.000 0.261 261 G HA3 -0.309 3.657 3.960 0.011 0.000 0.261 261 G C 0.284 175.142 174.900 -0.071 0.000 0.980 261 G CA 0.173 45.242 45.100 -0.051 0.000 0.632 261 G HN 0.648 nan 8.290 nan 0.000 0.533 262 R N 0.658 121.104 120.500 -0.090 0.000 2.532 262 R HA 0.502 4.849 4.340 0.011 0.000 0.272 262 R C 0.482 176.756 176.300 -0.043 0.000 1.032 262 R CA -0.070 55.975 56.100 -0.091 0.000 1.089 262 R CB 0.549 30.757 30.300 -0.153 0.000 1.098 262 R HN 0.517 nan 8.270 nan 0.000 0.526 263 N N 0.371 119.058 118.700 -0.021 0.000 2.478 263 N HA 0.114 4.860 4.740 0.011 0.000 0.275 263 N C 0.803 176.333 175.510 0.035 0.000 1.221 263 N CA -0.596 52.453 53.050 -0.002 0.000 0.979 263 N CB 0.495 38.983 38.487 0.002 0.000 1.202 263 N HN 0.448 nan 8.380 nan 0.000 0.564 264 L N -0.485 120.760 121.223 0.037 0.000 2.042 264 L HA -0.185 4.162 4.340 0.011 0.000 0.210 264 L C 2.071 179.094 176.870 0.256 0.000 1.076 264 L CA 1.377 56.286 54.840 0.115 0.000 0.749 264 L CB -0.547 41.517 42.059 0.008 0.000 0.893 264 L HN 0.612 nan 8.230 nan 0.000 0.432 265 S N -0.524 115.274 115.700 0.164 0.000 2.419 265 S HA -0.185 4.291 4.470 0.011 0.000 0.235 265 S C 1.383 176.045 174.600 0.103 0.000 1.019 265 S CA 1.293 59.567 58.200 0.124 0.000 0.982 265 S CB -0.283 62.962 63.200 0.073 0.000 0.789 265 S HN 0.459 nan 8.310 nan 0.000 0.490 266 D N 0.113 120.570 120.400 0.094 0.000 2.347 266 D HA 0.324 4.970 4.640 0.011 0.000 0.215 266 D C 0.247 176.642 176.300 0.158 0.000 0.976 266 D CA 0.373 54.421 54.000 0.080 0.000 0.884 266 D CB 0.089 40.897 40.800 0.013 0.000 0.915 266 D HN 0.141 nan 8.370 nan 0.000 0.526 267 L N 0.000 121.346 121.223 0.205 0.000 2.949 267 L HA 0.000 4.346 4.340 0.011 0.000 0.249 267 L CA 0.000 55.019 54.840 0.299 0.000 0.813 267 L CB 0.000 42.318 42.059 0.432 0.000 0.961 267 L HN 0.000 nan 8.230 nan 0.000 0.502