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 1evj_1_C DATA FIRST_RESID 30 DATA SEQUENCE RRFGYAIVGL GKYALNQILP GFAGCQHSRI EALVDGNAEK AKIVAAEYGV DATA SEQUENCE DPRKIYDYSN FDKIAKDPKI DAVYIILPNS LHAEFAIRAF KAGKHVMCEK DATA SEQUENCE PMATSVADCQ RMIDAAKAAN KKLMIGYRCH YDPMNRAAVK LIRENQLGKL DATA SEQUENCE GMVTTDNSDV MDQNDPAQQW RLRRELAGGG SLMDIGIYGL NGTRYLLGEE DATA SEQUENCE PIEVRAYTYS DPNDERFVEV EDRIIWQMRF RSGALSHGAS SYSTTTTSRF DATA SEQUENCE SVQGDKAVLL MDPATGYYQN LISVQTXXXX XXXXXXXXXX XANNQFSAQL DATA SEQUENCE DHLAEAVINN KPVRSPGEEG MQDVRLIQAI YEAARTGRPV NTDWGYVRQG DATA SEQUENCE GY 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 30 R HA 0.000 nan 4.340 nan 0.000 0.208 30 R C 0.000 176.399 176.300 0.164 0.000 0.893 30 R CA 0.000 56.195 56.100 0.159 0.000 0.921 30 R CB 0.000 30.394 30.300 0.157 0.000 0.687 31 R N -0.106 120.513 120.500 0.197 0.000 2.275 31 R HA 0.265 4.606 4.340 0.000 0.000 0.199 31 R C 0.092 176.483 176.300 0.152 0.000 0.989 31 R CA 0.475 56.663 56.100 0.147 0.000 1.016 31 R CB 0.226 30.605 30.300 0.131 0.000 0.918 31 R HN 0.368 nan 8.270 nan 0.000 0.473 32 F N 1.838 121.821 119.950 0.054 0.000 2.404 32 F HA 0.518 5.045 4.527 0.000 0.000 0.358 32 F C 0.375 176.161 175.800 -0.022 0.000 1.120 32 F CA -0.848 57.136 58.000 -0.026 0.000 1.144 32 F CB 1.191 40.158 39.000 -0.055 0.000 1.133 32 F HN 0.120 nan 8.300 nan 0.000 0.495 33 G N 5.257 113.867 108.800 -0.317 0.000 2.338 33 G HA2 0.301 4.261 3.960 0.000 0.000 0.298 33 G HA3 0.301 4.261 3.960 0.000 0.000 0.298 33 G C -1.817 172.942 174.900 -0.235 0.000 1.140 33 G CA -0.182 44.809 45.100 -0.182 0.000 0.860 33 G HN 0.554 nan 8.290 nan 0.000 0.470 34 Y N 0.695 121.010 120.300 0.024 0.000 2.409 34 Y HA 0.549 5.099 4.550 0.000 0.000 0.339 34 Y C 0.458 176.364 175.900 0.009 0.000 1.033 34 Y CA -0.590 57.580 58.100 0.116 0.000 1.094 34 Y CB 2.515 41.188 38.460 0.354 0.000 1.210 34 Y HN 0.694 nan 8.280 nan 0.000 0.456 35 A N 4.670 127.632 122.820 0.236 0.000 2.316 35 A HA 0.577 4.897 4.320 0.000 0.000 0.324 35 A C -1.149 176.536 177.584 0.169 0.000 1.375 35 A CA -0.563 51.532 52.037 0.098 0.000 0.882 35 A CB -0.445 18.557 19.000 0.004 0.000 1.152 35 A HN 0.583 nan 8.150 nan 0.000 0.512 36 I N 2.853 123.475 120.570 0.088 0.000 2.379 36 I HA 0.138 4.308 4.170 0.000 0.000 0.290 36 I C 0.006 176.131 176.117 0.013 0.000 1.063 36 I CA 0.238 61.562 61.300 0.039 0.000 1.351 36 I CB 1.293 39.244 38.000 -0.082 0.000 1.410 36 I HN 0.327 nan 8.210 nan 0.000 0.505 37 V N 6.347 126.277 119.914 0.027 0.000 2.318 37 V HA 0.738 4.858 4.120 0.000 0.000 0.271 37 V C 0.562 176.610 176.094 -0.077 0.000 1.030 37 V CA -0.421 61.863 62.300 -0.027 0.000 0.844 37 V CB 0.472 32.236 31.823 -0.098 0.000 1.015 37 V HN 0.991 nan 8.190 nan 0.000 0.460 38 G N 5.014 113.787 108.800 -0.044 0.000 2.607 38 G HA2 -0.120 3.840 3.960 0.000 0.000 0.613 38 G HA3 -0.120 3.840 3.960 0.000 0.000 0.613 38 G C -0.636 174.231 174.900 -0.054 0.000 1.099 38 G CA -0.955 44.118 45.100 -0.046 0.000 1.280 38 G HN 0.629 nan 8.290 nan 0.000 0.573 39 L N 2.420 123.620 121.223 -0.038 0.000 2.480 39 L HA 0.455 4.795 4.340 0.000 0.000 0.243 39 L C 1.478 178.337 176.870 -0.019 0.000 1.315 39 L CA 0.324 55.131 54.840 -0.054 0.000 1.231 39 L CB -0.295 41.734 42.059 -0.049 0.000 1.444 39 L HN 0.577 nan 8.230 nan 0.000 0.409 40 G N 0.036 108.833 108.800 -0.005 0.000 2.736 40 G HA2 0.171 4.131 3.960 0.000 0.000 0.229 40 G HA3 0.171 4.131 3.960 0.000 0.000 0.229 40 G C 0.660 175.592 174.900 0.052 0.000 1.380 40 G CA -0.413 44.716 45.100 0.048 0.000 1.040 40 G HN 0.321 nan 8.290 nan 0.000 0.568 41 K N -1.626 118.841 120.400 0.110 0.000 2.026 41 K HA -0.152 4.168 4.320 0.000 0.000 0.208 41 K C 2.119 178.786 176.600 0.113 0.000 1.048 41 K CA 1.400 57.756 56.287 0.115 0.000 0.929 41 K CB -0.375 32.219 32.500 0.158 0.000 0.713 41 K HN 0.417 nan 8.250 nan 0.000 0.439 42 Y N 0.791 121.096 120.300 0.009 0.000 2.242 42 Y HA -0.100 4.450 4.550 0.000 0.000 0.291 42 Y C 1.905 177.704 175.900 -0.169 0.000 1.137 42 Y CA 1.029 59.093 58.100 -0.061 0.000 1.181 42 Y CB -0.492 37.984 38.460 0.027 0.000 0.989 42 Y HN 0.159 nan 8.280 nan 0.000 0.527 43 A N 0.112 122.805 122.820 -0.212 0.000 1.855 43 A HA -0.115 4.205 4.320 0.000 0.000 0.215 43 A C 2.319 179.706 177.584 -0.328 0.000 1.191 43 A CA 1.767 53.587 52.037 -0.362 0.000 0.613 43 A CB -1.071 17.784 19.000 -0.243 0.000 0.829 43 A HN 0.473 nan 8.150 nan 0.000 0.442 44 L N -0.682 120.429 121.223 -0.187 0.000 2.056 44 L HA -0.165 4.175 4.340 0.000 0.000 0.207 44 L C 2.260 179.060 176.870 -0.117 0.000 1.078 44 L CA 1.643 56.410 54.840 -0.123 0.000 0.749 44 L CB -0.664 41.375 42.059 -0.033 0.000 0.901 44 L HN 0.503 nan 8.230 nan 0.000 0.433 45 N N -1.401 117.213 118.700 -0.143 0.000 2.290 45 N HA -0.107 4.633 4.740 0.000 0.000 0.179 45 N C 1.676 176.984 175.510 -0.336 0.000 1.016 45 N CA 0.584 53.544 53.050 -0.149 0.000 0.871 45 N CB 0.279 38.732 38.487 -0.057 0.000 0.987 45 N HN 0.340 nan 8.380 nan 0.000 0.431 46 Q N 0.075 119.520 119.800 -0.591 0.000 2.581 46 Q HA 0.167 4.507 4.340 0.000 0.000 0.222 46 Q C 2.059 177.437 176.000 -1.038 0.000 0.904 46 Q CA 0.223 55.407 55.803 -1.032 0.000 0.923 46 Q CB -0.020 27.894 28.738 -1.372 0.000 1.117 46 Q HN 0.208 nan 8.270 nan 0.000 0.618 47 I N 1.699 121.695 120.570 -0.957 0.000 2.163 47 I HA -0.181 3.989 4.170 0.000 0.000 0.240 47 I C 2.594 178.442 176.117 -0.448 0.000 1.081 47 I CA 1.141 61.994 61.300 -0.745 0.000 1.353 47 I CB -1.315 36.177 38.000 -0.847 0.000 1.054 47 I HN 0.091 nan 8.210 nan 0.000 0.407 48 L N 0.529 121.534 121.223 -0.364 0.000 1.989 48 L HA -0.178 4.162 4.340 0.000 0.000 0.211 48 L C -0.115 176.749 176.870 -0.010 0.000 1.071 48 L CA 1.853 56.525 54.840 -0.280 0.000 0.749 48 L CB -2.070 39.473 42.059 -0.861 0.000 0.890 48 L HN 0.171 nan 8.230 nan 0.000 0.431 49 P HA -0.122 nan 4.420 nan 0.000 0.220 49 P C 1.520 178.824 177.300 0.006 0.000 1.148 49 P CA 1.553 64.715 63.100 0.102 0.000 0.803 49 P CB -0.192 31.504 31.700 -0.006 0.000 0.782 50 G N -1.182 107.517 108.800 -0.169 0.000 2.450 50 G HA2 -0.266 3.694 3.960 0.000 0.000 0.220 50 G HA3 -0.266 3.694 3.960 0.000 0.000 0.220 50 G C 1.166 176.001 174.900 -0.108 0.000 1.130 50 G CA 0.302 45.298 45.100 -0.174 0.000 0.760 50 G HN 0.167 nan 8.290 nan 0.000 0.557 51 F N 1.833 121.755 119.950 -0.046 0.000 2.202 51 F HA -0.024 4.503 4.527 0.000 0.000 0.301 51 F C 2.970 178.795 175.800 0.041 0.000 1.082 51 F CA 0.759 58.760 58.000 0.002 0.000 1.313 51 F CB -0.306 38.691 39.000 -0.005 0.000 1.024 51 F HN 0.243 nan 8.300 nan 0.000 0.495 52 A N 0.024 122.972 122.820 0.214 0.000 1.997 52 A HA -0.190 4.130 4.320 0.000 0.000 0.221 52 A C 2.485 180.131 177.584 0.104 0.000 1.172 52 A CA 1.981 54.104 52.037 0.144 0.000 0.645 52 A CB -1.470 17.593 19.000 0.106 0.000 0.813 52 A HN 0.415 nan 8.150 nan 0.000 0.454 53 G N -2.038 106.813 108.800 0.086 0.000 2.939 53 G HA2 0.218 4.178 3.960 0.000 0.000 0.210 53 G HA3 0.218 4.178 3.960 0.000 0.000 0.210 53 G C 0.585 175.518 174.900 0.055 0.000 1.160 53 G CA 0.429 45.568 45.100 0.065 0.000 0.770 53 G HN 0.480 nan 8.290 nan 0.000 0.543 54 C N -0.734 118.611 119.300 0.074 0.000 2.745 54 C HA 0.537 4.997 4.460 0.000 0.000 0.387 54 C C 1.410 176.415 174.990 0.026 0.000 1.312 54 C CA 1.085 60.147 59.018 0.073 0.000 2.204 54 C CB 0.962 28.802 27.740 0.165 0.000 2.686 54 C HN 0.613 nan 8.230 nan 0.000 0.705 55 Q N -0.448 119.309 119.800 -0.072 0.000 2.057 55 Q HA 0.230 4.570 4.340 0.000 0.000 0.216 55 Q C 0.605 176.260 176.000 -0.575 0.000 0.788 55 Q CA 0.136 55.771 55.803 -0.280 0.000 1.053 55 Q CB -0.146 28.376 28.738 -0.359 0.000 1.210 55 Q HN 0.980 nan 8.270 nan 0.000 0.455 56 H N -2.365 116.783 119.070 0.130 0.000 2.721 56 H HA 0.187 4.743 4.556 0.000 0.000 0.184 56 H C 0.081 175.553 175.328 0.241 0.000 0.894 56 H CA 0.645 56.778 56.048 0.142 0.000 0.856 56 H CB 0.391 30.202 29.762 0.081 0.000 0.988 56 H HN 0.344 nan 8.280 nan 0.000 0.520 57 S N 2.448 118.407 115.700 0.431 0.000 2.617 57 S HA 0.582 5.052 4.470 0.000 0.000 0.269 57 S C 0.478 175.400 174.600 0.537 0.000 1.292 57 S CA -0.606 57.967 58.200 0.622 0.000 1.010 57 S CB 1.524 65.215 63.200 0.820 0.000 0.944 57 S HN 0.428 nan 8.310 nan 0.000 0.536 58 R N -0.193 120.596 120.500 0.480 0.000 2.663 58 R HA 0.487 4.827 4.340 0.000 0.000 0.267 58 R C -1.793 174.362 176.300 -0.243 0.000 1.038 58 R CA -0.823 55.330 56.100 0.089 0.000 0.886 58 R CB 0.497 30.845 30.300 0.079 0.000 1.249 58 R HN 0.494 nan 8.270 nan 0.000 0.463 59 I N 2.513 122.720 120.570 -0.605 0.000 2.347 59 I HA 0.069 4.239 4.170 0.000 0.000 0.294 59 I C 0.722 176.704 176.117 -0.224 0.000 1.090 59 I CA -0.011 60.928 61.300 -0.602 0.000 1.314 59 I CB 1.158 38.777 38.000 -0.635 0.000 1.423 59 I HN 0.829 nan 8.210 nan 0.000 0.503 60 E N 5.324 125.453 120.200 -0.118 0.000 2.127 60 E HA 0.239 4.589 4.350 0.000 0.000 0.191 60 E C 0.241 176.818 176.600 -0.039 0.000 0.964 60 E CA 0.501 56.864 56.400 -0.062 0.000 0.832 60 E CB 0.513 30.182 29.700 -0.053 0.000 0.790 60 E HN 0.714 nan 8.360 nan 0.000 0.465 61 A N -0.251 122.541 122.820 -0.047 0.000 2.556 61 A HA 0.677 4.997 4.320 0.000 0.000 0.294 61 A C -1.450 176.113 177.584 -0.035 0.000 1.091 61 A CA -0.768 51.255 52.037 -0.023 0.000 0.704 61 A CB 1.040 19.991 19.000 -0.081 0.000 1.300 61 A HN 0.122 nan 8.150 nan 0.000 0.406 62 L N 0.332 121.561 121.223 0.009 0.000 2.323 62 L HA 0.843 5.183 4.340 0.000 0.000 0.265 62 L C -1.057 175.839 176.870 0.043 0.000 1.012 62 L CA -1.150 53.690 54.840 0.000 0.000 0.820 62 L CB 2.131 44.188 42.059 -0.004 0.000 1.334 62 L HN 0.466 nan 8.230 nan 0.000 0.427 63 V N 0.417 120.342 119.914 0.020 0.000 2.733 63 V HA 0.627 4.747 4.120 0.000 0.000 0.306 63 V C -1.474 174.580 176.094 -0.067 0.000 1.084 63 V CA -0.466 61.853 62.300 0.031 0.000 0.905 63 V CB 2.188 34.072 31.823 0.102 0.000 1.010 63 V HN 0.857 nan 8.190 nan 0.000 0.424 64 D N 1.993 122.257 120.400 -0.227 0.000 2.751 64 D HA 0.405 5.045 4.640 0.000 0.000 0.236 64 D C 0.500 176.489 176.300 -0.518 0.000 1.196 64 D CA 0.111 53.919 54.000 -0.320 0.000 0.741 64 D CB 1.570 42.307 40.800 -0.104 0.000 1.474 64 D HN 0.748 nan 8.370 nan 0.000 0.452 65 G N 1.960 110.444 108.800 -0.525 0.000 3.340 65 G HA2 0.139 4.099 3.960 0.000 0.000 0.240 65 G HA3 0.139 4.099 3.960 0.000 0.000 0.240 65 G C 0.060 174.900 174.900 -0.100 0.000 1.327 65 G CA -0.070 44.852 45.100 -0.297 0.000 1.170 65 G HN 0.357 nan 8.290 nan 0.000 0.520 66 N N -0.479 118.157 118.700 -0.106 0.000 2.875 66 N HA 0.226 4.966 4.740 0.000 0.000 0.253 66 N C 0.707 176.190 175.510 -0.045 0.000 1.296 66 N CA 0.076 53.098 53.050 -0.047 0.000 0.816 66 N CB 1.081 39.558 38.487 -0.016 0.000 1.504 66 N HN -0.050 nan 8.380 nan 0.000 0.582 67 A N 2.307 125.103 122.820 -0.040 0.000 2.066 67 A HA -0.058 4.262 4.320 0.000 0.000 0.218 67 A C 1.759 179.334 177.584 -0.015 0.000 1.157 67 A CA 1.257 53.277 52.037 -0.028 0.000 0.670 67 A CB -0.163 18.820 19.000 -0.028 0.000 0.804 67 A HN 0.778 nan 8.150 nan 0.000 0.453 68 E N 0.262 120.455 120.200 -0.012 0.000 2.017 68 E HA -0.222 4.128 4.350 0.000 0.000 0.193 68 E C 2.399 178.999 176.600 -0.000 0.000 0.997 68 E CA 2.079 58.476 56.400 -0.005 0.000 0.804 68 E CB -0.239 29.460 29.700 -0.002 0.000 0.757 68 E HN 0.507 nan 8.360 nan 0.000 0.448 69 K N 0.645 121.045 120.400 0.000 0.000 2.002 69 K HA -0.026 4.294 4.320 0.000 0.000 0.209 69 K C 2.263 178.867 176.600 0.007 0.000 1.048 69 K CA 1.677 57.968 56.287 0.006 0.000 0.930 69 K CB -1.516 30.988 32.500 0.006 0.000 0.714 69 K HN 0.354 nan 8.250 nan 0.000 0.438 70 A N 1.093 123.911 122.820 -0.003 0.000 1.940 70 A HA -0.183 4.137 4.320 0.000 0.000 0.221 70 A C 2.642 180.234 177.584 0.012 0.000 1.190 70 A CA 3.752 55.788 52.037 -0.001 0.000 0.647 70 A CB -1.188 17.807 19.000 -0.009 0.000 0.821 70 A HN 0.819 nan 8.150 nan 0.000 0.457 71 K N 0.027 120.432 120.400 0.008 0.000 1.973 71 K HA -0.055 4.265 4.320 0.000 0.000 0.212 71 K C 1.890 178.502 176.600 0.019 0.000 1.047 71 K CA 1.617 57.911 56.287 0.011 0.000 0.937 71 K CB -1.309 31.193 32.500 0.003 0.000 0.721 71 K HN 0.580 nan 8.250 nan 0.000 0.440 72 I N 1.068 121.649 120.570 0.018 0.000 2.185 72 I HA -0.299 3.871 4.170 0.000 0.000 0.246 72 I C 2.459 178.604 176.117 0.046 0.000 1.088 72 I CA 1.552 62.866 61.300 0.023 0.000 1.347 72 I CB -0.640 37.372 38.000 0.020 0.000 1.041 72 I HN 0.165 nan 8.210 nan 0.000 0.415 73 V N 1.147 121.099 119.914 0.063 0.000 2.270 73 V HA -0.282 3.838 4.120 0.000 0.000 0.245 73 V C 2.834 179.019 176.094 0.151 0.000 1.043 73 V CA 2.026 64.400 62.300 0.123 0.000 1.014 73 V CB -1.090 30.772 31.823 0.065 0.000 0.645 73 V HN 0.511 nan 8.190 nan 0.000 0.447 74 A N 0.104 122.971 122.820 0.077 0.000 1.892 74 A HA -0.232 4.088 4.320 0.000 0.000 0.218 74 A C 2.423 180.047 177.584 0.066 0.000 1.188 74 A CA 2.624 54.700 52.037 0.065 0.000 0.631 74 A CB -0.956 18.065 19.000 0.036 0.000 0.822 74 A HN 0.608 nan 8.150 nan 0.000 0.447 75 A N -0.559 122.287 122.820 0.043 0.000 1.841 75 A HA -0.231 4.089 4.320 0.000 0.000 0.216 75 A C 1.996 179.583 177.584 0.005 0.000 1.199 75 A CA 2.027 54.075 52.037 0.017 0.000 0.621 75 A CB -0.889 18.113 19.000 0.004 0.000 0.835 75 A HN 0.663 nan 8.150 nan 0.000 0.445 76 E N -1.462 118.738 120.200 0.001 0.000 2.136 76 E HA -0.271 4.079 4.350 0.000 0.000 0.208 76 E C 1.226 177.686 176.600 -0.233 0.000 1.035 76 E CA 2.124 58.461 56.400 -0.106 0.000 0.838 76 E CB -0.275 29.387 29.700 -0.063 0.000 0.748 76 E HN 0.755 nan 8.360 nan 0.000 0.459 77 Y N -0.974 119.304 120.300 -0.036 0.000 2.493 77 Y HA 0.304 4.854 4.550 0.000 0.000 0.275 77 Y C 0.909 176.781 175.900 -0.047 0.000 1.183 77 Y CA 0.327 58.400 58.100 -0.045 0.000 1.258 77 Y CB 1.112 39.532 38.460 -0.067 0.000 1.108 77 Y HN 0.199 nan 8.280 nan 0.000 0.521 78 G N 1.048 109.881 108.800 0.055 0.000 2.324 78 G HA2 -0.197 3.763 3.960 0.000 0.000 0.292 78 G HA3 -0.197 3.763 3.960 0.000 0.000 0.292 78 G C -0.719 174.197 174.900 0.027 0.000 1.079 78 G CA 0.161 45.277 45.100 0.026 0.000 1.026 78 G HN 0.137 nan 8.290 nan 0.000 0.506 79 V N 1.653 121.586 119.914 0.031 0.000 2.487 79 V HA 0.425 4.545 4.120 0.000 0.000 0.298 79 V C 0.245 176.349 176.094 0.018 0.000 1.028 79 V CA -0.825 61.485 62.300 0.016 0.000 0.860 79 V CB 1.942 33.771 31.823 0.010 0.000 0.991 79 V HN 0.609 nan 8.190 nan 0.000 0.427 80 D N 6.661 127.069 120.400 0.013 0.000 2.472 80 D HA 0.006 4.646 4.640 0.000 0.000 0.248 80 D C -1.537 174.772 176.300 0.016 0.000 1.174 80 D CA -1.323 52.684 54.000 0.011 0.000 0.883 80 D CB 1.278 42.083 40.800 0.007 0.000 1.149 80 D HN 0.345 nan 8.370 nan 0.000 0.488 81 P HA -0.202 nan 4.420 nan 0.000 0.231 81 P C 1.159 178.456 177.300 -0.004 0.000 1.154 81 P CA 1.096 64.200 63.100 0.007 0.000 0.762 81 P CB -0.198 31.502 31.700 -0.001 0.000 0.790 82 R N 1.046 121.543 120.500 -0.006 0.000 2.276 82 R HA 0.013 4.353 4.340 0.000 0.000 0.203 82 R C 1.809 178.092 176.300 -0.029 0.000 1.017 82 R CA 0.972 57.055 56.100 -0.029 0.000 1.010 82 R CB -1.073 29.213 30.300 -0.023 0.000 0.900 82 R HN 0.355 nan 8.270 nan 0.000 0.469 83 K N 0.193 120.624 120.400 0.053 0.000 2.593 83 K HA 0.368 4.688 4.320 0.000 0.000 0.208 83 K C -0.691 176.122 176.600 0.354 0.000 1.051 83 K CA -0.178 56.244 56.287 0.226 0.000 1.111 83 K CB 0.496 33.127 32.500 0.219 0.000 0.849 83 K HN 0.287 nan 8.250 nan 0.000 0.479 84 I N 2.127 122.792 120.570 0.159 0.000 2.287 84 I HA 0.180 4.350 4.170 0.000 0.000 0.290 84 I C -0.091 176.140 176.117 0.190 0.000 1.069 84 I CA -0.496 60.912 61.300 0.180 0.000 1.237 84 I CB 0.064 38.096 38.000 0.053 0.000 1.418 84 I HN 0.083 nan 8.210 nan 0.000 0.481 85 Y N 4.545 124.846 120.300 0.002 0.000 2.534 85 Y HA 0.455 5.005 4.550 0.000 0.000 0.338 85 Y C 0.145 176.025 175.900 -0.033 0.000 1.279 85 Y CA -0.973 57.139 58.100 0.018 0.000 1.436 85 Y CB 0.976 39.492 38.460 0.092 0.000 1.573 85 Y HN 0.556 nan 8.280 nan 0.000 0.567 86 D N -3.000 117.504 120.400 0.173 0.000 2.752 86 D HA 0.162 4.802 4.640 0.000 0.000 0.313 86 D C -0.847 175.488 176.300 0.057 0.000 1.225 86 D CA -0.695 53.244 54.000 -0.102 0.000 0.976 86 D CB 0.081 40.803 40.800 -0.130 0.000 1.443 86 D HN 0.336 nan 8.370 nan 0.000 0.515 87 Y N -0.366 120.060 120.300 0.210 0.000 2.632 87 Y HA 0.153 4.703 4.550 0.000 0.000 0.301 87 Y C 1.905 177.951 175.900 0.243 0.000 1.172 87 Y CA 0.307 58.584 58.100 0.294 0.000 1.328 87 Y CB -0.528 38.093 38.460 0.269 0.000 1.016 87 Y HN 0.239 nan 8.280 nan 0.000 0.529 88 S N -0.079 115.783 115.700 0.270 0.000 2.438 88 S HA -0.071 4.399 4.470 0.000 0.000 0.220 88 S C 1.400 176.112 174.600 0.186 0.000 1.045 88 S CA 0.621 58.934 58.200 0.187 0.000 0.940 88 S CB -0.414 62.855 63.200 0.115 0.000 0.863 88 S HN 0.724 nan 8.310 nan 0.000 0.539 89 N N 0.848 119.656 118.700 0.180 0.000 2.362 89 N HA 0.087 4.827 4.740 0.000 0.000 0.211 89 N C 1.063 176.753 175.510 0.300 0.000 1.170 89 N CA -0.144 53.004 53.050 0.164 0.000 0.828 89 N CB -0.171 38.356 38.487 0.067 0.000 1.034 89 N HN 0.218 nan 8.380 nan 0.000 0.475 90 F N 2.540 122.617 119.950 0.211 0.000 2.069 90 F HA -0.159 4.369 4.527 0.000 0.000 0.298 90 F C 1.043 176.940 175.800 0.161 0.000 1.113 90 F CA 1.560 59.697 58.000 0.229 0.000 1.214 90 F CB -0.399 38.752 39.000 0.251 0.000 0.978 90 F HN 0.010 nan 8.300 nan 0.000 0.474 91 D N 0.478 120.819 120.400 -0.098 0.000 2.315 91 D HA -0.163 4.477 4.640 0.000 0.000 0.211 91 D C 2.249 178.461 176.300 -0.146 0.000 0.977 91 D CA 1.754 55.623 54.000 -0.219 0.000 0.894 91 D CB -0.426 40.342 40.800 -0.053 0.000 0.910 91 D HN 0.484 nan 8.370 nan 0.000 0.490 92 K N 1.314 121.716 120.400 0.004 0.000 2.211 92 K HA -0.112 4.208 4.320 0.000 0.000 0.204 92 K C 1.941 178.619 176.600 0.130 0.000 1.047 92 K CA 1.346 57.685 56.287 0.087 0.000 0.935 92 K CB -1.415 31.161 32.500 0.127 0.000 0.728 92 K HN 0.624 nan 8.250 nan 0.000 0.452 93 I N -2.399 118.178 120.570 0.011 0.000 2.399 93 I HA -0.121 4.049 4.170 0.000 0.000 0.254 93 I C 2.487 178.535 176.117 -0.115 0.000 1.146 93 I CA 1.411 62.631 61.300 -0.134 0.000 1.412 93 I CB -0.691 37.016 38.000 -0.488 0.000 1.076 93 I HN 0.193 nan 8.210 nan 0.000 0.432 94 A N 1.593 124.337 122.820 -0.127 0.000 2.032 94 A HA -0.186 4.134 4.320 0.000 0.000 0.221 94 A C 2.423 179.975 177.584 -0.054 0.000 1.165 94 A CA 2.443 54.423 52.037 -0.095 0.000 0.645 94 A CB -0.892 18.058 19.000 -0.084 0.000 0.807 94 A HN 0.622 nan 8.150 nan 0.000 0.453 95 K N -0.376 120.009 120.400 -0.025 0.000 2.458 95 K HA 0.107 4.427 4.320 0.000 0.000 0.194 95 K C 0.182 176.779 176.600 -0.005 0.000 1.024 95 K CA 0.701 56.981 56.287 -0.013 0.000 1.108 95 K CB -0.220 32.277 32.500 -0.005 0.000 0.846 95 K HN 0.466 nan 8.250 nan 0.000 0.518 96 D N 0.462 120.858 120.400 -0.008 0.000 2.464 96 D HA 0.173 4.813 4.640 0.000 0.000 0.243 96 D C -2.017 174.256 176.300 -0.045 0.000 1.104 96 D CA -2.152 51.844 54.000 -0.007 0.000 0.883 96 D CB 2.039 42.859 40.800 0.034 0.000 1.050 96 D HN 0.013 nan 8.370 nan 0.000 0.524 97 P HA -0.110 nan 4.420 nan 0.000 0.226 97 P C 1.043 178.296 177.300 -0.078 0.000 1.153 97 P CA 0.739 63.804 63.100 -0.059 0.000 0.777 97 P CB 0.284 31.959 31.700 -0.041 0.000 0.794 98 K N 0.401 120.760 120.400 -0.069 0.000 2.366 98 K HA 0.043 4.363 4.320 0.000 0.000 0.198 98 K C 1.373 177.894 176.600 -0.131 0.000 1.044 98 K CA 0.509 56.747 56.287 -0.082 0.000 0.973 98 K CB -0.908 31.563 32.500 -0.048 0.000 0.767 98 K HN 0.219 nan 8.250 nan 0.000 0.475 99 I N 2.398 122.889 120.570 -0.132 0.000 2.293 99 I HA -0.006 4.164 4.170 0.000 0.000 0.299 99 I C 0.022 175.990 176.117 -0.248 0.000 1.153 99 I CA -0.219 60.977 61.300 -0.173 0.000 1.302 99 I CB 0.733 38.646 38.000 -0.146 0.000 1.460 99 I HN 0.328 nan 8.210 nan 0.000 0.552 100 D N 4.859 125.001 120.400 -0.430 0.000 2.123 100 D HA 0.032 4.672 4.640 0.000 0.000 0.200 100 D C 0.763 176.795 176.300 -0.446 0.000 0.976 100 D CA 0.920 54.546 54.000 -0.623 0.000 0.831 100 D CB 0.607 40.521 40.800 -1.477 0.000 0.974 100 D HN 0.581 nan 8.370 nan 0.000 0.469 101 A N -0.129 122.435 122.820 -0.426 0.000 2.594 101 A HA 0.534 4.855 4.320 0.000 0.000 0.291 101 A C -1.318 176.300 177.584 0.057 0.000 1.105 101 A CA -0.554 51.427 52.037 -0.094 0.000 0.694 101 A CB 2.098 21.147 19.000 0.083 0.000 1.291 101 A HN -0.048 nan 8.150 nan 0.000 0.410 102 V N 0.216 120.219 119.914 0.149 0.000 2.769 102 V HA 0.773 4.893 4.120 0.000 0.000 0.312 102 V C -1.804 174.484 176.094 0.323 0.000 1.058 102 V CA -0.560 61.878 62.300 0.230 0.000 0.952 102 V CB 1.854 33.798 31.823 0.201 0.000 1.019 102 V HN 1.036 nan 8.190 nan 0.000 0.445 103 Y N 6.129 126.541 120.300 0.187 0.000 2.426 103 Y HA 0.619 5.169 4.550 0.000 0.000 0.325 103 Y C -0.395 175.502 175.900 -0.006 0.000 0.989 103 Y CA -1.645 56.520 58.100 0.108 0.000 1.284 103 Y CB 1.034 39.547 38.460 0.087 0.000 1.104 103 Y HN 0.601 nan 8.280 nan 0.000 0.481 104 I N 6.947 127.645 120.570 0.213 0.000 2.496 104 I HA 0.177 4.347 4.170 0.000 0.000 0.285 104 I C 0.271 176.423 176.117 0.058 0.000 1.080 104 I CA 0.565 61.868 61.300 0.006 0.000 1.404 104 I CB 0.418 38.309 38.000 -0.181 0.000 1.403 104 I HN 0.528 nan 8.210 nan 0.000 0.539 105 I N 7.480 128.027 120.570 -0.037 0.000 2.864 105 I HA 0.242 4.412 4.170 0.000 0.000 0.328 105 I C -0.625 175.449 176.117 -0.071 0.000 1.436 105 I CA 0.064 61.369 61.300 0.008 0.000 0.821 105 I CB -0.061 37.931 38.000 -0.014 0.000 2.121 105 I HN 0.362 nan 8.210 nan 0.000 0.582 106 L N 0.851 121.985 121.223 -0.148 0.000 2.271 106 L HA 0.685 5.025 4.340 0.000 0.000 0.265 106 L C -2.353 174.298 176.870 -0.364 0.000 1.013 106 L CA -2.147 52.519 54.840 -0.289 0.000 0.820 106 L CB 0.879 42.669 42.059 -0.447 0.000 1.352 106 L HN -0.111 nan 8.230 nan 0.000 0.443 107 P HA -0.005 nan 4.420 nan 0.000 0.267 107 P C -0.115 176.693 177.300 -0.821 0.000 1.195 107 P CA 0.059 62.273 63.100 -1.477 0.000 0.773 107 P CB 0.355 31.244 31.700 -1.352 0.000 0.837 108 N N 0.688 118.891 118.700 -0.827 0.000 2.137 108 N HA -0.166 4.574 4.740 0.000 0.000 0.190 108 N C 1.596 176.737 175.510 -0.615 0.000 1.017 108 N CA 1.982 54.466 53.050 -0.945 0.000 0.859 108 N CB -0.970 37.317 38.487 -0.334 0.000 1.002 108 N HN 0.485 nan 8.380 nan 0.000 0.428 109 S N 0.656 116.171 115.700 -0.308 0.000 2.399 109 S HA -0.005 4.465 4.470 0.000 0.000 0.231 109 S C 1.707 176.251 174.600 -0.094 0.000 1.022 109 S CA 0.568 58.678 58.200 -0.150 0.000 0.983 109 S CB -0.251 62.897 63.200 -0.086 0.000 0.803 109 S HN 0.109 nan 8.310 nan 0.000 0.480 110 L N 1.580 122.730 121.223 -0.123 0.000 2.610 110 L HA 0.154 4.494 4.340 0.000 0.000 0.232 110 L C 2.158 179.113 176.870 0.141 0.000 1.149 110 L CA 0.930 55.766 54.840 -0.007 0.000 0.872 110 L CB -2.019 39.920 42.059 -0.201 0.000 0.992 110 L HN 0.510 nan 8.230 nan 0.000 0.447 111 H N 0.319 119.353 119.070 -0.060 0.000 2.267 111 H HA -0.167 4.389 4.556 0.000 0.000 0.297 111 H C 2.178 177.533 175.328 0.046 0.000 1.080 111 H CA 1.249 57.284 56.048 -0.022 0.000 1.278 111 H CB 0.395 30.140 29.762 -0.029 0.000 1.365 111 H HN 0.382 nan 8.280 nan 0.000 0.489 112 A N 1.040 123.973 122.820 0.189 0.000 1.902 112 A HA -0.224 4.096 4.320 0.000 0.000 0.217 112 A C 2.212 179.868 177.584 0.120 0.000 1.181 112 A CA 1.728 53.847 52.037 0.137 0.000 0.623 112 A CB -0.556 18.502 19.000 0.097 0.000 0.818 112 A HN 0.529 nan 8.150 nan 0.000 0.443 113 E N -0.968 119.302 120.200 0.115 0.000 2.021 113 E HA -0.231 4.119 4.350 0.000 0.000 0.200 113 E C 1.569 178.144 176.600 -0.041 0.000 1.015 113 E CA 1.806 58.224 56.400 0.030 0.000 0.824 113 E CB -0.267 29.446 29.700 0.022 0.000 0.762 113 E HN 0.609 nan 8.360 nan 0.000 0.454 114 F N 0.167 120.071 119.950 -0.078 0.000 2.502 114 F HA 0.070 4.597 4.527 -0.000 0.000 0.298 114 F C 2.137 177.912 175.800 -0.041 0.000 1.111 114 F CA 0.687 58.611 58.000 -0.127 0.000 1.445 114 F CB -0.390 38.386 39.000 -0.373 0.000 1.081 114 F HN 0.114 nan 8.300 nan 0.000 0.558 115 A N 0.512 123.402 122.820 0.115 0.000 1.873 115 A HA -0.090 4.230 4.320 0.000 0.000 0.215 115 A C 2.257 179.841 177.584 0.001 0.000 1.186 115 A CA 1.389 53.421 52.037 -0.007 0.000 0.616 115 A CB -0.856 18.192 19.000 0.079 0.000 0.823 115 A HN 0.325 nan 8.150 nan 0.000 0.442 116 I N -0.966 119.701 120.570 0.162 0.000 2.163 116 I HA -0.241 3.929 4.170 0.000 0.000 0.240 116 I C 2.747 178.965 176.117 0.168 0.000 1.081 116 I CA 1.347 62.794 61.300 0.245 0.000 1.353 116 I CB -0.431 37.661 38.000 0.154 0.000 1.054 116 I HN 0.262 nan 8.210 nan 0.000 0.407 117 R N 0.875 121.436 120.500 0.102 0.000 2.117 117 R HA -0.176 4.164 4.340 0.000 0.000 0.243 117 R C 2.434 178.817 176.300 0.137 0.000 1.143 117 R CA 1.532 57.699 56.100 0.111 0.000 0.968 117 R CB -0.499 29.868 30.300 0.112 0.000 0.863 117 R HN 0.406 nan 8.270 nan 0.000 0.444 118 A N 0.545 123.470 122.820 0.174 0.000 1.902 118 A HA -0.147 4.173 4.320 0.000 0.000 0.217 118 A C 1.811 179.344 177.584 -0.084 0.000 1.181 118 A CA 1.202 53.264 52.037 0.041 0.000 0.623 118 A CB -0.512 18.480 19.000 -0.014 0.000 0.818 118 A HN 0.190 nan 8.150 nan 0.000 0.443 119 F N 0.286 120.265 119.950 0.049 0.000 2.186 119 F HA -0.039 4.488 4.527 0.000 0.000 0.299 119 F C 2.205 177.988 175.800 -0.029 0.000 1.090 119 F CA 1.382 59.379 58.000 -0.005 0.000 1.307 119 F CB -0.336 38.666 39.000 0.004 0.000 1.019 119 F HN 0.144 nan 8.300 nan 0.000 0.489 120 K N -0.138 120.359 120.400 0.161 0.000 2.211 120 K HA -0.067 4.253 4.320 0.000 0.000 0.204 120 K C 1.761 178.369 176.600 0.013 0.000 1.047 120 K CA 1.117 57.446 56.287 0.071 0.000 0.935 120 K CB -0.346 32.183 32.500 0.048 0.000 0.728 120 K HN 0.188 nan 8.250 nan 0.000 0.452 121 A N 0.755 123.561 122.820 -0.024 0.000 2.327 121 A HA 0.245 4.565 4.320 0.000 0.000 0.228 121 A C 0.879 178.425 177.584 -0.063 0.000 1.275 121 A CA 0.410 52.400 52.037 -0.078 0.000 0.875 121 A CB -0.431 18.463 19.000 -0.178 0.000 0.925 121 A HN 0.340 nan 8.150 nan 0.000 0.493 122 G N 0.298 109.087 108.800 -0.018 0.000 2.350 122 G HA2 -0.252 3.708 3.960 0.000 0.000 0.298 122 G HA3 -0.252 3.708 3.960 0.000 0.000 0.298 122 G C -0.179 174.678 174.900 -0.072 0.000 1.037 122 G CA 0.786 45.869 45.100 -0.029 0.000 1.074 122 G HN 0.632 nan 8.290 nan 0.000 0.511 123 K N -0.360 120.005 120.400 -0.058 0.000 2.468 123 K HA 0.409 4.729 4.320 0.000 0.000 0.252 123 K C -0.186 176.374 176.600 -0.067 0.000 0.932 123 K CA -1.128 55.099 56.287 -0.100 0.000 0.794 123 K CB 1.584 34.022 32.500 -0.103 0.000 1.241 123 K HN 0.390 nan 8.250 nan 0.000 0.428 124 H N 0.072 119.192 119.070 0.084 0.000 2.871 124 H HA 0.103 4.659 4.556 0.000 0.000 0.355 124 H C -0.179 175.166 175.328 0.028 0.000 1.092 124 H CA 0.085 56.237 56.048 0.174 0.000 1.420 124 H CB 0.494 30.396 29.762 0.233 0.000 1.400 124 H HN 0.073 nan 8.280 nan 0.000 0.604 125 V N 3.596 123.570 119.914 0.100 0.000 2.513 125 V HA 0.214 4.334 4.120 0.000 0.000 0.299 125 V C -0.227 175.883 176.094 0.027 0.000 1.035 125 V CA -0.858 61.386 62.300 -0.093 0.000 0.889 125 V CB 1.582 33.081 31.823 -0.539 0.000 0.988 125 V HN 0.646 nan 8.190 nan 0.000 0.440 126 M N 5.717 125.291 119.600 -0.043 0.000 2.043 126 M HA 0.530 5.010 4.480 0.000 0.000 0.322 126 M C -1.048 175.044 176.300 -0.346 0.000 0.962 126 M CA 0.056 55.211 55.300 -0.241 0.000 0.927 126 M CB 0.858 33.195 32.600 -0.438 0.000 1.466 126 M HN 0.741 nan 8.290 nan 0.000 0.412 127 C N 4.904 124.049 119.300 -0.259 0.000 2.351 127 C HA 0.624 5.084 4.460 0.000 0.000 0.326 127 C C 0.220 175.058 174.990 -0.254 0.000 1.272 127 C CA -0.529 58.336 59.018 -0.254 0.000 1.650 127 C CB 0.769 28.401 27.740 -0.179 0.000 2.257 127 C HN 0.866 nan 8.230 nan 0.000 0.505 128 E N 2.559 122.627 120.200 -0.220 0.000 2.409 128 E HA 0.185 4.535 4.350 0.000 0.000 0.257 128 E C -0.131 176.426 176.600 -0.071 0.000 1.150 128 E CA 0.166 56.528 56.400 -0.064 0.000 0.942 128 E CB 0.749 30.515 29.700 0.110 0.000 0.979 128 E HN 0.747 nan 8.360 nan 0.000 0.447 129 K N 1.046 121.389 120.400 -0.095 0.000 2.185 129 K HA 0.435 4.755 4.320 0.000 0.000 0.271 129 K C -2.446 174.214 176.600 0.099 0.000 1.013 129 K CA -1.523 54.690 56.287 -0.124 0.000 0.943 129 K CB -0.276 31.998 32.500 -0.378 0.000 0.998 129 K HN 0.060 nan 8.250 nan 0.000 0.468 130 P HA 0.048 nan 4.420 nan 0.000 0.274 130 P C 0.415 177.789 177.300 0.124 0.000 1.231 130 P CA -0.639 62.484 63.100 0.038 0.000 0.790 130 P CB 0.665 32.386 31.700 0.035 0.000 0.951 131 M N 1.575 121.222 119.600 0.079 0.000 2.088 131 M HA -0.173 4.307 4.480 0.000 0.000 0.256 131 M C 0.321 176.747 176.300 0.209 0.000 1.071 131 M CA 2.360 57.738 55.300 0.130 0.000 1.097 131 M CB -0.206 32.447 32.600 0.090 0.000 1.315 131 M HN 0.486 nan 8.290 nan 0.000 0.406 132 A N -1.927 120.951 122.820 0.096 0.000 2.536 132 A HA 0.438 4.758 4.320 0.000 0.000 0.293 132 A C 0.303 177.883 177.584 -0.006 0.000 1.119 132 A CA -0.051 52.005 52.037 0.033 0.000 0.654 132 A CB 0.117 19.154 19.000 0.061 0.000 1.291 132 A HN 0.366 nan 8.150 nan 0.000 0.439 133 T N -1.912 112.629 114.554 -0.023 0.000 3.188 133 T HA 0.482 4.832 4.350 0.000 0.000 0.250 133 T C 0.442 175.150 174.700 0.014 0.000 1.077 133 T CA 0.700 62.800 62.100 -0.001 0.000 0.967 133 T CB -0.484 68.377 68.868 -0.011 0.000 1.006 133 T HN 1.675 nan 8.240 nan 0.000 0.552 134 S N -0.787 114.921 115.700 0.012 0.000 2.550 134 S HA 0.473 4.943 4.470 0.000 0.000 0.270 134 S C 0.673 175.274 174.600 0.001 0.000 1.145 134 S CA -0.603 57.601 58.200 0.008 0.000 0.852 134 S CB 1.532 64.735 63.200 0.004 0.000 1.119 134 S HN -0.053 nan 8.310 nan 0.000 0.465 135 V N 3.344 123.248 119.914 -0.018 0.000 2.453 135 V HA 0.044 4.164 4.120 0.000 0.000 0.247 135 V C 2.819 178.895 176.094 -0.030 0.000 1.048 135 V CA 2.113 64.389 62.300 -0.041 0.000 1.049 135 V CB -1.433 30.338 31.823 -0.087 0.000 0.672 135 V HN 0.923 nan 8.190 nan 0.000 0.457 136 A N 0.914 123.720 122.820 -0.023 0.000 1.851 136 A HA -0.306 4.014 4.320 0.000 0.000 0.216 136 A C 1.921 179.507 177.584 0.003 0.000 1.195 136 A CA 2.445 54.473 52.037 -0.014 0.000 0.622 136 A CB -0.936 18.057 19.000 -0.011 0.000 0.831 136 A HN 0.540 nan 8.150 nan 0.000 0.444 137 D N -0.823 119.585 120.400 0.013 0.000 2.182 137 D HA -0.139 4.501 4.640 0.000 0.000 0.201 137 D C 1.800 178.127 176.300 0.046 0.000 0.986 137 D CA 1.346 55.365 54.000 0.032 0.000 0.847 137 D CB -0.504 40.318 40.800 0.037 0.000 0.942 137 D HN 0.468 nan 8.370 nan 0.000 0.467 138 C N 0.079 119.401 119.300 0.036 0.000 2.429 138 C HA -0.093 4.367 4.460 0.000 0.000 0.277 138 C C 2.601 177.617 174.990 0.042 0.000 1.262 138 C CA 0.446 59.492 59.018 0.047 0.000 1.733 138 C CB -0.711 27.048 27.740 0.030 0.000 2.010 138 C HN 0.330 nan 8.230 nan 0.000 0.483 139 Q N 1.180 120.991 119.800 0.018 0.000 2.079 139 Q HA -0.111 4.229 4.340 0.000 0.000 0.200 139 Q C 2.334 178.343 176.000 0.015 0.000 0.974 139 Q CA 1.565 57.374 55.803 0.009 0.000 0.840 139 Q CB -0.530 28.202 28.738 -0.011 0.000 0.898 139 Q HN 0.590 nan 8.270 nan 0.000 0.430 140 R N -0.677 119.836 120.500 0.022 0.000 2.083 140 R HA -0.149 4.191 4.340 0.000 0.000 0.237 140 R C 2.242 178.571 176.300 0.048 0.000 1.137 140 R CA 1.965 58.082 56.100 0.028 0.000 0.951 140 R CB -0.225 30.096 30.300 0.034 0.000 0.851 140 R HN 0.365 nan 8.270 nan 0.000 0.434 141 M N 0.044 119.695 119.600 0.084 0.000 2.108 141 M HA -0.196 4.284 4.480 0.000 0.000 0.261 141 M C 2.243 178.595 176.300 0.087 0.000 1.066 141 M CA 1.700 57.092 55.300 0.153 0.000 1.107 141 M CB -0.274 32.438 32.600 0.187 0.000 1.356 141 M HN 0.214 nan 8.290 nan 0.000 0.406 142 I N -0.054 120.540 120.570 0.040 0.000 2.226 142 I HA -0.298 3.872 4.170 0.000 0.000 0.245 142 I C 1.918 177.975 176.117 -0.100 0.000 1.100 142 I CA 1.014 62.301 61.300 -0.021 0.000 1.374 142 I CB -0.730 37.278 38.000 0.012 0.000 1.057 142 I HN 0.268 nan 8.210 nan 0.000 0.413 143 D N 1.535 121.897 120.400 -0.063 0.000 2.120 143 D HA -0.214 4.426 4.640 0.000 0.000 0.191 143 D C 2.302 178.516 176.300 -0.144 0.000 0.994 143 D CA 1.895 55.848 54.000 -0.078 0.000 0.838 143 D CB -0.462 40.315 40.800 -0.038 0.000 0.976 143 D HN 0.324 nan 8.370 nan 0.000 0.447 144 A N 1.282 124.031 122.820 -0.118 0.000 1.940 144 A HA -0.253 4.067 4.320 0.000 0.000 0.221 144 A C 2.337 179.614 177.584 -0.511 0.000 1.190 144 A CA 3.266 55.214 52.037 -0.148 0.000 0.647 144 A CB -0.969 18.075 19.000 0.072 0.000 0.821 144 A HN 0.305 nan 8.150 nan 0.000 0.457 145 A N -0.609 121.664 122.820 -0.912 0.000 1.858 145 A HA -0.188 4.132 4.320 0.000 0.000 0.216 145 A C 2.123 179.349 177.584 -0.596 0.000 1.190 145 A CA 1.920 53.106 52.037 -1.419 0.000 0.617 145 A CB -0.513 17.893 19.000 -0.990 0.000 0.827 145 A HN 0.573 nan 8.150 nan 0.000 0.443 146 K N -0.272 119.927 120.400 -0.335 0.000 2.032 146 K HA -0.128 4.192 4.320 0.000 0.000 0.209 146 K C 2.358 178.863 176.600 -0.157 0.000 1.048 146 K CA 1.194 57.371 56.287 -0.182 0.000 0.927 146 K CB -0.442 31.988 32.500 -0.117 0.000 0.712 146 K HN 0.460 nan 8.250 nan 0.000 0.441 147 A N 1.788 124.512 122.820 -0.160 0.000 1.837 147 A HA -0.215 4.105 4.320 0.000 0.000 0.216 147 A C 2.387 179.909 177.584 -0.103 0.000 1.210 147 A CA 2.323 54.295 52.037 -0.107 0.000 0.632 147 A CB -1.234 17.714 19.000 -0.087 0.000 0.843 147 A HN 0.380 nan 8.150 nan 0.000 0.448 148 A N -1.063 121.682 122.820 -0.124 0.000 2.245 148 A HA -0.082 4.238 4.320 0.000 0.000 0.217 148 A C 1.167 178.698 177.584 -0.089 0.000 1.171 148 A CA 1.892 53.886 52.037 -0.073 0.000 0.688 148 A CB -0.983 18.021 19.000 0.007 0.000 0.781 148 A HN 1.303 nan 8.150 nan 0.000 0.479 149 N N -2.588 116.040 118.700 -0.121 0.000 2.753 149 N HA -0.161 4.579 4.740 0.000 0.000 0.251 149 N C -0.409 175.055 175.510 -0.076 0.000 1.097 149 N CA 1.447 54.446 53.050 -0.084 0.000 0.786 149 N CB -0.993 37.466 38.487 -0.046 0.000 1.137 149 N HN 0.439 nan 8.380 nan 0.000 0.566 150 K N 0.713 121.039 120.400 -0.123 0.000 2.106 150 K HA 0.362 4.682 4.320 0.000 0.000 0.246 150 K C 0.288 176.952 176.600 0.108 0.000 0.987 150 K CA -0.429 55.802 56.287 -0.092 0.000 0.904 150 K CB 0.801 33.302 32.500 0.002 0.000 1.071 150 K HN 0.188 nan 8.250 nan 0.000 0.453 151 K N 0.762 121.427 120.400 0.441 0.000 2.118 151 K HA 0.350 4.670 4.320 0.000 0.000 0.264 151 K C -0.485 176.396 176.600 0.468 0.000 1.000 151 K CA -0.778 55.745 56.287 0.395 0.000 0.929 151 K CB 0.592 33.316 32.500 0.375 0.000 1.021 151 K HN 0.132 nan 8.250 nan 0.000 0.463 152 L N 3.253 124.674 121.223 0.330 0.000 2.372 152 L HA 0.429 4.769 4.340 0.000 0.000 0.273 152 L C -1.292 175.707 176.870 0.216 0.000 0.989 152 L CA -0.206 54.852 54.840 0.364 0.000 0.841 152 L CB 1.424 43.706 42.059 0.371 0.000 1.225 152 L HN 0.677 nan 8.230 nan 0.000 0.414 153 M N 5.480 125.175 119.600 0.157 0.000 2.253 153 M HA 0.542 5.022 4.480 0.000 0.000 0.314 153 M C -1.369 174.944 176.300 0.022 0.000 1.019 153 M CA -0.653 54.713 55.300 0.111 0.000 0.932 153 M CB 1.424 34.081 32.600 0.095 0.000 1.606 153 M HN 0.394 nan 8.290 nan 0.000 0.430 154 I N 3.263 123.857 120.570 0.041 0.000 2.499 154 I HA 0.267 4.438 4.170 0.000 0.000 0.296 154 I C 1.285 177.296 176.117 -0.177 0.000 0.992 154 I CA -0.332 60.905 61.300 -0.105 0.000 1.297 154 I CB 0.999 38.922 38.000 -0.129 0.000 1.410 154 I HN 0.918 nan 8.210 nan 0.000 0.507 155 G N 5.599 114.238 108.800 -0.268 0.000 3.180 155 G HA2 -0.028 3.932 3.960 0.000 0.000 0.252 155 G HA3 -0.028 3.932 3.960 0.000 0.000 0.252 155 G C -0.212 174.593 174.900 -0.157 0.000 0.871 155 G CA -0.075 44.938 45.100 -0.144 0.000 1.979 155 G HN 0.466 nan 8.290 nan 0.000 0.624 156 Y N 0.896 121.162 120.300 -0.056 0.000 2.736 156 Y HA 0.138 4.688 4.550 0.000 0.000 0.339 156 Y C 2.133 177.984 175.900 -0.081 0.000 1.301 156 Y CA -1.133 56.818 58.100 -0.247 0.000 1.676 156 Y CB 0.085 38.028 38.460 -0.863 0.000 1.725 156 Y HN 0.559 nan 8.280 nan 0.000 0.466 157 R N -1.713 118.921 120.500 0.223 0.000 2.185 157 R HA -0.204 4.136 4.340 0.000 0.000 0.247 157 R C 1.461 177.854 176.300 0.156 0.000 1.159 157 R CA 1.855 58.096 56.100 0.236 0.000 0.988 157 R CB -1.291 29.075 30.300 0.109 0.000 0.871 157 R HN 0.469 nan 8.270 nan 0.000 0.458 158 C N 0.837 120.231 119.300 0.157 0.000 2.422 158 C HA -0.019 4.441 4.460 0.000 0.000 0.286 158 C C 1.785 176.762 174.990 -0.023 0.000 1.412 158 C CA 0.460 59.564 59.018 0.142 0.000 1.786 158 C CB -1.403 26.557 27.740 0.366 0.000 1.835 158 C HN 0.569 nan 8.230 nan 0.000 0.533 159 H N -2.557 116.292 119.070 -0.368 0.000 2.547 159 H HA -0.002 4.554 4.556 0.000 0.000 0.266 159 H C 0.500 175.058 175.328 -1.283 0.000 0.988 159 H CA 0.655 56.187 56.048 -0.859 0.000 1.147 159 H CB 0.201 29.409 29.762 -0.923 0.000 1.365 159 H HN 0.592 nan 8.280 nan 0.000 0.589 160 Y N -0.712 119.574 120.300 -0.022 0.000 2.717 160 Y HA 0.116 4.667 4.550 0.000 0.000 0.250 160 Y C -0.058 175.812 175.900 -0.050 0.000 1.149 160 Y CA -0.820 57.245 58.100 -0.058 0.000 1.211 160 Y CB 0.534 38.951 38.460 -0.072 0.000 1.289 160 Y HN 0.023 nan 8.280 nan 0.000 0.552 161 D N 2.957 123.344 120.400 -0.021 0.000 2.313 161 D HA 0.153 4.793 4.640 0.000 0.000 0.239 161 D C -1.543 174.750 176.300 -0.011 0.000 1.142 161 D CA -2.547 51.445 54.000 -0.013 0.000 0.847 161 D CB 1.635 42.427 40.800 -0.013 0.000 1.082 161 D HN -0.046 nan 8.370 nan 0.000 0.480 162 P HA -0.229 nan 4.420 nan 0.000 0.216 162 P C 1.599 178.906 177.300 0.012 0.000 1.150 162 P CA 1.120 64.227 63.100 0.012 0.000 0.843 162 P CB 0.147 31.863 31.700 0.026 0.000 0.787 163 M N -0.295 119.316 119.600 0.018 0.000 2.086 163 M HA -0.138 4.342 4.480 0.000 0.000 0.261 163 M C 1.863 178.186 176.300 0.038 0.000 1.067 163 M CA 1.760 57.075 55.300 0.026 0.000 1.116 163 M CB -2.200 30.415 32.600 0.024 0.000 1.348 163 M HN -0.031 nan 8.290 nan 0.000 0.407 164 N N -0.160 118.567 118.700 0.045 0.000 2.188 164 N HA -0.107 4.633 4.740 0.000 0.000 0.184 164 N C 1.656 177.187 175.510 0.036 0.000 1.018 164 N CA 0.950 54.054 53.050 0.089 0.000 0.858 164 N CB -0.069 38.484 38.487 0.110 0.000 0.989 164 N HN 0.148 nan 8.380 nan 0.000 0.426 165 R N 0.605 121.088 120.500 -0.027 0.000 2.120 165 R HA 0.067 4.407 4.340 0.000 0.000 0.234 165 R C 1.941 178.235 176.300 -0.009 0.000 1.123 165 R CA 1.006 57.075 56.100 -0.051 0.000 0.975 165 R CB -1.107 29.153 30.300 -0.066 0.000 0.866 165 R HN 0.267 nan 8.270 nan 0.000 0.446 166 A N 1.105 123.930 122.820 0.008 0.000 1.930 166 A HA 0.007 4.327 4.320 0.000 0.000 0.217 166 A C 2.380 179.978 177.584 0.024 0.000 1.175 166 A CA 1.607 53.653 52.037 0.015 0.000 0.627 166 A CB -0.525 18.486 19.000 0.018 0.000 0.815 166 A HN 0.311 nan 8.150 nan 0.000 0.443 167 A N -0.428 122.417 122.820 0.042 0.000 1.877 167 A HA -0.032 4.288 4.320 0.000 0.000 0.216 167 A C 2.222 179.833 177.584 0.045 0.000 1.186 167 A CA 1.840 53.909 52.037 0.053 0.000 0.620 167 A CB -1.035 18.022 19.000 0.095 0.000 0.822 167 A HN 0.394 nan 8.150 nan 0.000 0.443 168 V N 0.454 120.402 119.914 0.057 0.000 2.332 168 V HA -0.302 3.818 4.120 0.000 0.000 0.248 168 V C 2.559 178.661 176.094 0.013 0.000 1.055 168 V CA 2.469 64.795 62.300 0.044 0.000 1.038 168 V CB -0.698 31.147 31.823 0.037 0.000 0.651 168 V HN 0.711 nan 8.190 nan 0.000 0.450 169 K N 0.538 120.942 120.400 0.008 0.000 2.009 169 K HA -0.231 4.089 4.320 0.000 0.000 0.210 169 K C 2.180 178.781 176.600 0.001 0.000 1.049 169 K CA 2.244 58.532 56.287 0.003 0.000 0.929 169 K CB -0.337 32.165 32.500 0.003 0.000 0.714 169 K HN 0.519 nan 8.250 nan 0.000 0.440 170 L N -0.410 120.815 121.223 0.003 0.000 2.191 170 L HA -0.062 4.278 4.340 0.000 0.000 0.212 170 L C 1.972 178.838 176.870 -0.008 0.000 1.103 170 L CA 1.499 56.339 54.840 -0.000 0.000 0.769 170 L CB -0.461 41.600 42.059 0.003 0.000 0.908 170 L HN 0.155 nan 8.230 nan 0.000 0.438 171 I N -0.723 119.841 120.570 -0.011 0.000 2.286 171 I HA -0.111 4.059 4.170 0.000 0.000 0.245 171 I C 2.595 178.695 176.117 -0.027 0.000 1.104 171 I CA 0.612 61.897 61.300 -0.026 0.000 1.397 171 I CB -0.348 37.629 38.000 -0.038 0.000 1.072 171 I HN 0.243 nan 8.210 nan 0.000 0.417 172 R N 1.271 121.759 120.500 -0.019 0.000 2.115 172 R HA -0.107 4.233 4.340 0.000 0.000 0.230 172 R C 1.489 177.781 176.300 -0.012 0.000 1.111 172 R CA 0.971 57.062 56.100 -0.015 0.000 0.976 172 R CB -0.622 29.675 30.300 -0.005 0.000 0.870 172 R HN 0.523 nan 8.270 nan 0.000 0.445 173 E N 0.772 120.967 120.200 -0.009 0.000 2.485 173 E HA -0.058 4.292 4.350 0.000 0.000 0.194 173 E C -0.175 176.419 176.600 -0.011 0.000 1.098 173 E CA -0.185 56.211 56.400 -0.007 0.000 0.878 173 E CB -0.406 29.291 29.700 -0.004 0.000 0.939 173 E HN 0.209 nan 8.360 nan 0.000 0.503 174 N N 1.275 119.965 118.700 -0.016 0.000 2.735 174 N HA -0.252 4.488 4.740 0.000 0.000 0.248 174 N C 0.466 175.966 175.510 -0.017 0.000 1.083 174 N CA 0.574 53.612 53.050 -0.019 0.000 0.703 174 N CB -0.771 37.706 38.487 -0.017 0.000 1.005 174 N HN 0.260 nan 8.380 nan 0.000 0.550 175 Q N -1.011 118.779 119.800 -0.016 0.000 2.389 175 Q HA 0.060 4.400 4.340 0.000 0.000 0.204 175 Q C 0.986 176.976 176.000 -0.016 0.000 0.944 175 Q CA 0.641 56.437 55.803 -0.013 0.000 0.908 175 Q CB 0.225 28.957 28.738 -0.009 0.000 1.002 175 Q HN 0.425 nan 8.270 nan 0.000 0.493 176 L N -1.197 120.012 121.223 -0.023 0.000 2.513 176 L HA 0.203 4.543 4.340 0.000 0.000 0.222 176 L C 1.086 177.938 176.870 -0.029 0.000 1.096 176 L CA 1.168 55.992 54.840 -0.027 0.000 0.857 176 L CB -0.035 42.002 42.059 -0.037 0.000 1.026 176 L HN 0.248 nan 8.230 nan 0.000 0.469 177 G N -0.217 108.566 108.800 -0.028 0.000 2.527 177 G HA2 -0.305 3.655 3.960 0.000 0.000 0.227 177 G HA3 -0.305 3.655 3.960 0.000 0.000 0.227 177 G C -0.014 174.864 174.900 -0.036 0.000 1.291 177 G CA -0.140 44.944 45.100 -0.028 0.000 0.904 177 G HN 0.171 nan 8.290 nan 0.000 0.577 178 K N 0.771 121.150 120.400 -0.035 0.000 2.349 178 K HA 0.455 4.775 4.320 0.000 0.000 0.288 178 K C 0.847 177.415 176.600 -0.054 0.000 1.058 178 K CA -0.461 55.800 56.287 -0.042 0.000 0.953 178 K CB -0.113 32.367 32.500 -0.034 0.000 0.997 178 K HN 0.448 nan 8.250 nan 0.000 0.477 179 L N 3.758 124.936 121.223 -0.075 0.000 2.499 179 L HA 0.083 4.423 4.340 0.000 0.000 0.273 179 L C 1.294 178.110 176.870 -0.088 0.000 1.195 179 L CA 0.136 54.918 54.840 -0.097 0.000 0.882 179 L CB 0.649 42.621 42.059 -0.146 0.000 1.133 179 L HN 0.993 nan 8.230 nan 0.000 0.483 180 G N 2.947 111.702 108.800 -0.076 0.000 2.597 180 G HA2 0.239 4.199 3.960 0.000 0.000 0.196 180 G HA3 0.239 4.199 3.960 0.000 0.000 0.196 180 G C -0.155 174.719 174.900 -0.045 0.000 1.176 180 G CA 0.015 45.082 45.100 -0.054 0.000 0.747 180 G HN 0.434 nan 8.290 nan 0.000 0.821 181 M N 1.921 121.491 119.600 -0.051 0.000 2.183 181 M HA 0.617 5.097 4.480 0.000 0.000 0.277 181 M C -1.645 174.619 176.300 -0.060 0.000 0.995 181 M CA -0.592 54.693 55.300 -0.025 0.000 0.969 181 M CB 2.098 34.706 32.600 0.014 0.000 1.659 181 M HN -0.166 nan 8.290 nan 0.000 0.462 182 V N 3.634 123.493 119.914 -0.092 0.000 2.532 182 V HA 0.829 4.949 4.120 0.000 0.000 0.295 182 V C -0.263 175.704 176.094 -0.213 0.000 1.041 182 V CA -0.420 61.782 62.300 -0.164 0.000 0.926 182 V CB 2.084 33.764 31.823 -0.237 0.000 0.992 182 V HN 0.866 nan 8.190 nan 0.000 0.457 183 T N 2.411 116.807 114.554 -0.264 0.000 2.928 183 T HA 0.630 4.980 4.350 0.000 0.000 0.296 183 T C -0.301 174.238 174.700 -0.269 0.000 1.000 183 T CA -0.624 61.210 62.100 -0.442 0.000 0.989 183 T CB 1.664 70.276 68.868 -0.426 0.000 1.005 183 T HN 0.936 nan 8.240 nan 0.000 0.442 184 T N -0.051 114.320 114.554 -0.305 0.000 2.906 184 T HA 0.797 5.147 4.350 0.000 0.000 0.295 184 T C -1.824 172.831 174.700 -0.076 0.000 1.061 184 T CA -0.798 61.273 62.100 -0.048 0.000 1.000 184 T CB 2.243 71.017 68.868 -0.156 0.000 1.103 184 T HN 0.387 nan 8.240 nan 0.000 0.486 185 D N 1.559 122.018 120.400 0.098 0.000 2.990 185 D HA 0.415 5.055 4.640 0.000 0.000 0.227 185 D C -1.376 174.975 176.300 0.086 0.000 1.249 185 D CA -0.477 53.538 54.000 0.024 0.000 0.891 185 D CB 2.134 42.918 40.800 -0.026 0.000 1.647 185 D HN 0.678 nan 8.370 nan 0.000 0.530 186 N N 0.331 119.088 118.700 0.095 0.000 2.500 186 N HA 0.513 5.253 4.740 0.000 0.000 0.291 186 N C -1.528 174.009 175.510 0.045 0.000 1.092 186 N CA -0.432 52.664 53.050 0.076 0.000 0.890 186 N CB 1.860 40.458 38.487 0.184 0.000 1.466 186 N HN 0.077 nan 8.380 nan 0.000 0.507 187 S N 0.838 116.542 115.700 0.007 0.000 2.579 187 S HA 0.691 5.161 4.470 0.000 0.000 0.272 187 S C -1.789 172.829 174.600 0.030 0.000 1.141 187 S CA -0.784 57.430 58.200 0.024 0.000 0.843 187 S CB 2.391 65.605 63.200 0.024 0.000 1.122 187 S HN 0.415 nan 8.310 nan 0.000 0.468 188 D N 0.790 121.243 120.400 0.088 0.000 2.747 188 D HA 0.194 4.834 4.640 0.000 0.000 0.218 188 D C -1.143 175.250 176.300 0.155 0.000 1.230 188 D CA -0.333 53.723 54.000 0.093 0.000 0.774 188 D CB 2.020 42.860 40.800 0.068 0.000 1.667 188 D HN 0.308 nan 8.370 nan 0.000 0.499 189 V N 3.085 123.063 119.914 0.105 0.000 2.493 189 V HA 0.037 4.157 4.120 0.000 0.000 0.292 189 V C 0.851 176.983 176.094 0.063 0.000 1.016 189 V CA 0.216 62.579 62.300 0.104 0.000 1.097 189 V CB 0.487 32.350 31.823 0.068 0.000 0.947 189 V HN 0.505 nan 8.190 nan 0.000 0.479 190 M N 5.716 125.338 119.600 0.038 0.000 2.105 190 M HA 0.277 4.757 4.480 0.000 0.000 0.350 190 M C 0.046 176.270 176.300 -0.126 0.000 1.308 190 M CA -0.194 55.015 55.300 -0.151 0.000 1.108 190 M CB 0.164 32.497 32.600 -0.445 0.000 1.622 190 M HN 0.645 nan 8.290 nan 0.000 0.468 191 D N 2.987 123.314 120.400 -0.121 0.000 2.629 191 D HA -0.113 4.527 4.640 0.000 0.000 0.228 191 D C 0.428 176.647 176.300 -0.135 0.000 1.127 191 D CA 0.464 54.405 54.000 -0.097 0.000 0.855 191 D CB 0.863 41.613 40.800 -0.084 0.000 1.180 191 D HN 0.688 nan 8.370 nan 0.000 0.484 192 Q N 2.531 122.267 119.800 -0.106 0.000 2.354 192 Q HA -0.081 4.259 4.340 0.000 0.000 0.203 192 Q C 0.019 175.952 176.000 -0.111 0.000 0.933 192 Q CA 0.029 55.754 55.803 -0.130 0.000 0.901 192 Q CB -0.055 28.625 28.738 -0.098 0.000 1.007 192 Q HN 0.615 nan 8.270 nan 0.000 0.495 193 N N 2.308 120.959 118.700 -0.081 0.000 2.211 193 N HA -0.152 4.588 4.740 0.000 0.000 0.283 193 N C -0.823 174.645 175.510 -0.071 0.000 1.393 193 N CA 1.427 54.440 53.050 -0.062 0.000 0.954 193 N CB -1.323 37.136 38.487 -0.045 0.000 1.349 193 N HN 0.248 nan 8.380 nan 0.000 0.491 194 D N 2.244 122.603 120.400 -0.068 0.000 3.359 194 D HA -0.110 4.530 4.640 0.000 0.000 0.212 194 D C -1.129 175.120 176.300 -0.085 0.000 1.160 194 D CA 0.241 54.202 54.000 -0.066 0.000 1.008 194 D CB -0.936 39.839 40.800 -0.043 0.000 0.809 194 D HN 0.584 nan 8.370 nan 0.000 0.387 195 P HA -0.046 nan 4.420 nan 0.000 0.227 195 P C 1.267 178.506 177.300 -0.103 0.000 1.145 195 P CA 1.409 64.420 63.100 -0.147 0.000 0.769 195 P CB 0.043 31.625 31.700 -0.196 0.000 0.769 196 A N -0.790 121.989 122.820 -0.068 0.000 2.302 196 A HA 0.016 4.336 4.320 0.000 0.000 0.219 196 A C 2.057 179.630 177.584 -0.019 0.000 1.243 196 A CA 0.341 52.355 52.037 -0.038 0.000 0.856 196 A CB -0.575 18.407 19.000 -0.028 0.000 0.893 196 A HN 0.204 nan 8.150 nan 0.000 0.491 197 Q N -1.287 118.493 119.800 -0.033 0.000 2.423 197 Q HA 0.105 4.445 4.340 0.000 0.000 0.231 197 Q C 0.184 176.181 176.000 -0.005 0.000 0.894 197 Q CA 0.116 55.913 55.803 -0.010 0.000 0.938 197 Q CB 0.324 29.050 28.738 -0.020 0.000 1.079 197 Q HN 0.429 nan 8.270 nan 0.000 0.552 198 Q N 1.228 120.984 119.800 -0.072 0.000 2.361 198 Q HA -0.014 4.326 4.340 0.000 0.000 0.250 198 Q C 0.483 176.395 176.000 -0.148 0.000 1.023 198 Q CA -0.160 55.549 55.803 -0.156 0.000 0.915 198 Q CB 0.379 28.959 28.738 -0.264 0.000 1.238 198 Q HN 0.506 nan 8.270 nan 0.000 0.451 199 W N 4.652 125.935 121.300 -0.029 0.000 2.389 199 W HA -0.171 4.489 4.660 -0.000 0.000 0.267 199 W C 0.432 176.942 176.519 -0.015 0.000 1.219 199 W CA 0.315 57.645 57.345 -0.023 0.000 1.189 199 W CB -0.245 29.203 29.460 -0.021 0.000 1.129 199 W HN 0.520 nan 8.180 nan 0.000 0.581 200 R N 0.738 120.770 120.500 -0.779 0.000 2.189 200 R HA 0.037 4.377 4.340 0.000 0.000 0.218 200 R C 2.093 178.248 176.300 -0.242 0.000 1.074 200 R CA 0.894 56.574 56.100 -0.701 0.000 0.991 200 R CB -0.276 29.520 30.300 -0.839 0.000 0.883 200 R HN 0.286 nan 8.270 nan 0.000 0.457 201 L N 0.126 121.222 121.223 -0.212 0.000 2.592 201 L HA 0.123 4.463 4.340 0.000 0.000 0.227 201 L C 0.902 177.743 176.870 -0.048 0.000 1.127 201 L CA -0.109 54.653 54.840 -0.131 0.000 0.884 201 L CB 0.159 42.095 42.059 -0.204 0.000 1.065 201 L HN 0.055 nan 8.230 nan 0.000 0.457 202 R N 0.238 120.739 120.500 0.001 0.000 2.275 202 R HA 0.618 4.958 4.340 0.000 0.000 0.326 202 R C 1.206 177.543 176.300 0.061 0.000 0.973 202 R CA 0.282 56.402 56.100 0.035 0.000 0.854 202 R CB -0.157 30.181 30.300 0.062 0.000 1.156 202 R HN 0.223 nan 8.270 nan 0.000 0.487 203 R N 1.447 121.966 120.500 0.032 0.000 2.168 203 R HA -0.252 4.088 4.340 0.000 0.000 0.242 203 R C 1.790 178.116 176.300 0.043 0.000 1.123 203 R CA 2.305 58.420 56.100 0.026 0.000 0.928 203 R CB -1.207 29.088 30.300 -0.007 0.000 0.873 203 R HN 0.860 nan 8.270 nan 0.000 0.434 204 E N 0.656 120.876 120.200 0.033 0.000 2.108 204 E HA -0.161 4.189 4.350 0.000 0.000 0.203 204 E C 2.085 178.710 176.600 0.041 0.000 1.022 204 E CA 1.507 57.924 56.400 0.028 0.000 0.823 204 E CB -0.205 29.508 29.700 0.020 0.000 0.744 204 E HN 0.482 nan 8.360 nan 0.000 0.456 205 L N -0.598 120.677 121.223 0.086 0.000 2.270 205 L HA 0.087 4.427 4.340 0.000 0.000 0.210 205 L C 2.131 179.132 176.870 0.217 0.000 1.104 205 L CA 1.110 56.016 54.840 0.110 0.000 0.804 205 L CB -1.290 40.884 42.059 0.191 0.000 0.937 205 L HN 0.024 nan 8.230 nan 0.000 0.450 206 A N -1.123 121.860 122.820 0.272 0.000 1.909 206 A HA 0.419 4.739 4.320 0.000 0.000 0.209 206 A C 1.932 179.618 177.584 0.169 0.000 1.247 206 A CA 1.294 53.527 52.037 0.326 0.000 0.660 206 A CB -0.221 18.917 19.000 0.230 0.000 0.910 206 A HN 0.415 nan 8.150 nan 0.000 0.465 207 G N -2.582 106.277 108.800 0.098 0.000 2.258 207 G HA2 0.266 4.226 3.960 0.000 0.000 0.233 207 G HA3 0.266 4.226 3.960 0.000 0.000 0.233 207 G C 0.912 175.849 174.900 0.062 0.000 1.006 207 G CA 0.495 45.634 45.100 0.064 0.000 0.620 207 G HN 2.076 nan 8.290 nan 0.000 0.511 208 G N -1.585 107.271 108.800 0.092 0.000 2.441 208 G HA2 0.695 4.655 3.960 0.000 0.000 0.294 208 G HA3 0.695 4.655 3.960 0.000 0.000 0.294 208 G C 0.370 175.358 174.900 0.147 0.000 1.393 208 G CA 0.855 46.004 45.100 0.080 0.000 0.796 208 G HN 1.379 nan 8.290 nan 0.000 0.494 209 G N -0.573 108.327 108.800 0.166 0.000 2.928 209 G HA2 0.441 4.401 3.960 0.000 0.000 0.163 209 G HA3 0.441 4.401 3.960 0.000 0.000 0.163 209 G C 1.879 176.758 174.900 -0.034 0.000 1.573 209 G CA 1.484 46.703 45.100 0.198 0.000 1.084 209 G HN 1.668 nan 8.290 nan 0.000 0.569 210 S N -0.527 114.866 115.700 -0.512 0.000 2.419 210 S HA -0.158 4.312 4.470 0.000 0.000 0.235 210 S C 2.313 176.743 174.600 -0.284 0.000 1.019 210 S CA 1.532 59.203 58.200 -0.880 0.000 0.982 210 S CB -0.380 62.310 63.200 -0.850 0.000 0.789 210 S HN 0.350 nan 8.310 nan 0.000 0.490 211 L N 1.237 122.384 121.223 -0.128 0.000 1.994 211 L HA 0.049 4.389 4.340 0.000 0.000 0.208 211 L C 2.543 179.323 176.870 -0.149 0.000 1.071 211 L CA 1.906 56.631 54.840 -0.191 0.000 0.745 211 L CB -0.892 40.941 42.059 -0.377 0.000 0.892 211 L HN 0.225 nan 8.230 nan 0.000 0.431 212 M N -0.726 118.859 119.600 -0.025 0.000 2.108 212 M HA -0.218 4.262 4.480 0.000 0.000 0.261 212 M C 2.085 178.410 176.300 0.043 0.000 1.066 212 M CA 1.949 57.265 55.300 0.026 0.000 1.107 212 M CB -1.310 31.370 32.600 0.134 0.000 1.356 212 M HN 0.410 nan 8.290 nan 0.000 0.406 213 D N 0.031 120.465 120.400 0.058 0.000 2.091 213 D HA -0.064 4.576 4.640 0.000 0.000 0.199 213 D C 1.771 178.166 176.300 0.158 0.000 0.980 213 D CA 1.430 55.500 54.000 0.116 0.000 0.831 213 D CB 0.241 41.143 40.800 0.170 0.000 0.987 213 D HN 0.518 nan 8.370 nan 0.000 0.460 214 I N -4.879 115.764 120.570 0.120 0.000 4.770 214 I HA 0.447 4.617 4.170 0.000 0.000 0.327 214 I C 2.072 178.385 176.117 0.327 0.000 1.271 214 I CA 0.113 61.599 61.300 0.310 0.000 1.320 214 I CB -0.121 37.994 38.000 0.191 0.000 1.319 214 I HN -0.029 nan 8.210 nan 0.000 0.462 215 G N 2.539 111.430 108.800 0.152 0.000 2.450 215 G HA2 -0.236 3.724 3.960 0.000 0.000 0.220 215 G HA3 -0.236 3.724 3.960 0.000 0.000 0.220 215 G C 1.608 176.580 174.900 0.121 0.000 1.130 215 G CA 1.121 46.359 45.100 0.229 0.000 0.760 215 G HN 0.507 nan 8.290 nan 0.000 0.557 216 I N -0.765 119.794 120.570 -0.017 0.000 2.300 216 I HA -0.288 3.882 4.170 0.000 0.000 0.252 216 I C 2.318 178.445 176.117 0.016 0.000 1.119 216 I CA 1.370 62.624 61.300 -0.077 0.000 1.384 216 I CB -0.010 37.926 38.000 -0.106 0.000 1.062 216 I HN 0.286 nan 8.210 nan 0.000 0.426 217 Y N 0.652 121.065 120.300 0.188 0.000 2.200 217 Y HA -0.112 4.438 4.550 0.000 0.000 0.290 217 Y C 2.573 178.650 175.900 0.295 0.000 1.137 217 Y CA 1.588 59.860 58.100 0.287 0.000 1.163 217 Y CB -1.020 37.625 38.460 0.307 0.000 0.988 217 Y HN 0.201 nan 8.280 nan 0.000 0.518 218 G N -0.275 108.796 108.800 0.451 0.000 2.404 218 G HA2 -0.234 3.726 3.960 0.000 0.000 0.215 218 G HA3 -0.234 3.726 3.960 0.000 0.000 0.215 218 G C 1.623 176.542 174.900 0.033 0.000 1.174 218 G CA 0.953 46.162 45.100 0.182 0.000 0.780 218 G HN 0.313 nan 8.290 nan 0.000 0.537 219 L N 1.385 122.706 121.223 0.163 0.000 1.989 219 L HA -0.037 4.303 4.340 0.000 0.000 0.211 219 L C 2.256 179.095 176.870 -0.051 0.000 1.071 219 L CA 2.620 57.487 54.840 0.046 0.000 0.749 219 L CB -1.067 40.886 42.059 -0.176 0.000 0.890 219 L HN 0.290 nan 8.230 nan 0.000 0.431 220 N N -0.621 118.050 118.700 -0.048 0.000 2.166 220 N HA -0.125 4.615 4.740 0.000 0.000 0.186 220 N C 1.836 177.206 175.510 -0.232 0.000 1.019 220 N CA 1.496 54.519 53.050 -0.045 0.000 0.856 220 N CB -0.495 37.997 38.487 0.007 0.000 0.993 220 N HN 0.495 nan 8.380 nan 0.000 0.426 221 G N -1.322 107.212 108.800 -0.443 0.000 2.402 221 G HA2 -0.189 3.771 3.960 0.000 0.000 0.216 221 G HA3 -0.189 3.771 3.960 0.000 0.000 0.216 221 G C 1.495 175.795 174.900 -1.000 0.000 1.162 221 G CA 1.248 45.653 45.100 -1.159 0.000 0.777 221 G HN 0.312 nan 8.290 nan 0.000 0.539 222 T N 0.850 115.028 114.554 -0.627 0.000 2.720 222 T HA -0.127 4.223 4.350 0.000 0.000 0.268 222 T C 2.508 176.954 174.700 -0.423 0.000 1.037 222 T CA 1.365 63.191 62.100 -0.457 0.000 1.144 222 T CB -0.142 68.616 68.868 -0.184 0.000 0.864 222 T HN 0.302 nan 8.240 nan 0.000 0.444 223 R N 0.418 120.749 120.500 -0.281 0.000 2.066 223 R HA -0.083 4.257 4.340 0.000 0.000 0.232 223 R C 2.480 178.530 176.300 -0.416 0.000 1.131 223 R CA 1.792 57.773 56.100 -0.199 0.000 0.955 223 R CB -0.524 29.813 30.300 0.062 0.000 0.851 223 R HN 0.676 nan 8.270 nan 0.000 0.432 224 Y N -0.625 119.551 120.300 -0.207 0.000 2.519 224 Y HA 0.164 4.714 4.550 0.000 0.000 0.287 224 Y C 1.625 177.376 175.900 -0.248 0.000 1.128 224 Y CA 0.219 58.199 58.100 -0.199 0.000 1.282 224 Y CB -0.457 37.985 38.460 -0.030 0.000 1.027 224 Y HN -0.083 nan 8.280 nan 0.000 0.551 225 L N -0.219 120.816 121.223 -0.314 0.000 2.127 225 L HA -0.035 4.305 4.340 0.000 0.000 0.203 225 L C 2.256 178.963 176.870 -0.271 0.000 1.080 225 L CA 0.816 55.527 54.840 -0.215 0.000 0.768 225 L CB -0.255 41.612 42.059 -0.319 0.000 0.924 225 L HN 0.276 nan 8.230 nan 0.000 0.444 226 L N -0.570 120.399 121.223 -0.422 0.000 2.240 226 L HA 0.058 4.398 4.340 0.000 0.000 0.211 226 L C 1.281 177.889 176.870 -0.436 0.000 1.106 226 L CA 0.708 55.270 54.840 -0.463 0.000 0.793 226 L CB -0.503 41.118 42.059 -0.729 0.000 0.927 226 L HN 0.510 nan 8.230 nan 0.000 0.446 227 G N 1.366 109.795 108.800 -0.618 0.000 2.225 227 G HA2 -0.250 3.710 3.960 0.000 0.000 0.264 227 G HA3 -0.250 3.710 3.960 0.000 0.000 0.264 227 G C -0.020 174.487 174.900 -0.656 0.000 1.060 227 G CA 0.623 45.259 45.100 -0.774 0.000 0.833 227 G HN 0.586 nan 8.290 nan 0.000 0.498 228 E N -1.852 117.954 120.200 -0.656 0.000 2.432 228 E HA 0.639 4.989 4.350 0.000 0.000 0.279 228 E C -1.356 175.354 176.600 0.184 0.000 1.099 228 E CA -1.271 55.079 56.400 -0.083 0.000 0.859 228 E CB 0.862 30.572 29.700 0.016 0.000 1.402 228 E HN -0.005 nan 8.360 nan 0.000 0.451 229 E N 1.124 121.513 120.200 0.316 0.000 2.202 229 E HA 0.391 4.741 4.350 0.000 0.000 0.272 229 E C -2.328 174.225 176.600 -0.079 0.000 0.951 229 E CA -2.236 54.306 56.400 0.237 0.000 0.813 229 E CB 1.600 31.415 29.700 0.192 0.000 1.151 229 E HN 0.339 nan 8.360 nan 0.000 0.398 230 P HA 0.147 nan 4.420 nan 0.000 0.276 230 P C 0.659 177.594 177.300 -0.608 0.000 1.230 230 P CA 0.031 62.477 63.100 -1.091 0.000 0.776 230 P CB 0.674 31.831 31.700 -0.905 0.000 0.888 231 I N -0.621 119.646 120.570 -0.505 0.000 3.854 231 I HA 0.363 4.533 4.170 0.000 0.000 0.312 231 I C 0.548 176.473 176.117 -0.320 0.000 1.273 231 I CA 0.287 61.374 61.300 -0.354 0.000 1.298 231 I CB 0.335 38.206 38.000 -0.215 0.000 1.071 231 I HN 0.245 nan 8.210 nan 0.000 0.428 232 E N 1.019 121.028 120.200 -0.317 0.000 2.356 232 E HA 0.662 5.012 4.350 0.000 0.000 0.275 232 E C -1.760 174.716 176.600 -0.208 0.000 0.904 232 E CA -0.686 55.583 56.400 -0.218 0.000 0.757 232 E CB 3.449 33.062 29.700 -0.145 0.000 1.232 232 E HN 0.011 nan 8.360 nan 0.000 0.442 233 V N 3.399 123.234 119.914 -0.133 0.000 2.888 233 V HA 0.593 4.713 4.120 0.000 0.000 0.309 233 V C -0.791 175.299 176.094 -0.007 0.000 1.114 233 V CA -0.681 61.574 62.300 -0.075 0.000 0.940 233 V CB 2.193 33.960 31.823 -0.094 0.000 1.021 233 V HN 0.675 nan 8.190 nan 0.000 0.426 234 R N 2.024 122.549 120.500 0.043 0.000 2.725 234 R HA 0.935 5.275 4.340 0.000 0.000 0.277 234 R C -0.954 175.429 176.300 0.138 0.000 0.987 234 R CA -0.545 55.598 56.100 0.072 0.000 0.901 234 R CB 2.481 32.812 30.300 0.052 0.000 1.207 234 R HN 0.912 nan 8.270 nan 0.000 0.463 235 A N 1.365 124.280 122.820 0.159 0.000 2.586 235 A HA 0.665 4.985 4.320 0.000 0.000 0.290 235 A C -2.257 175.488 177.584 0.269 0.000 1.086 235 A CA -0.578 51.595 52.037 0.226 0.000 0.665 235 A CB 1.756 20.892 19.000 0.227 0.000 1.279 235 A HN 0.669 nan 8.150 nan 0.000 0.423 236 Y N -0.305 120.075 120.300 0.133 0.000 2.519 236 Y HA 0.689 5.239 4.550 0.000 0.000 0.336 236 Y C -0.604 175.382 175.900 0.143 0.000 1.089 236 Y CA 0.162 58.331 58.100 0.116 0.000 1.025 236 Y CB 1.941 40.450 38.460 0.082 0.000 1.318 236 Y HN 1.126 nan 8.280 nan 0.000 0.452 237 T N 4.690 118.775 114.554 -0.781 0.000 2.906 237 T HA 0.636 4.986 4.350 0.000 0.000 0.295 237 T C -2.503 171.788 174.700 -0.682 0.000 1.061 237 T CA -0.357 61.428 62.100 -0.526 0.000 1.000 237 T CB 1.137 69.905 68.868 -0.167 0.000 1.103 237 T HN 0.645 nan 8.240 nan 0.000 0.486 238 Y N 1.662 121.711 120.300 -0.419 0.000 2.442 238 Y HA 0.593 5.143 4.550 0.000 0.000 0.330 238 Y C -1.388 174.423 175.900 -0.148 0.000 1.100 238 Y CA -0.524 57.433 58.100 -0.239 0.000 1.034 238 Y CB 1.804 40.207 38.460 -0.095 0.000 1.285 238 Y HN 0.707 nan 8.280 nan 0.000 0.440 239 S N 4.285 119.392 115.700 -0.988 0.000 2.541 239 S HA 0.222 4.692 4.470 0.000 0.000 0.280 239 S C -1.659 172.435 174.600 -0.845 0.000 1.112 239 S CA -0.944 56.827 58.200 -0.716 0.000 0.925 239 S CB 1.639 64.627 63.200 -0.353 0.000 1.067 239 S HN 0.710 nan 8.310 nan 0.000 0.479 240 D N 2.120 122.288 120.400 -0.386 0.000 2.472 240 D HA 0.153 4.793 4.640 0.000 0.000 0.248 240 D C -1.637 174.636 176.300 -0.045 0.000 1.174 240 D CA -1.471 52.457 54.000 -0.120 0.000 0.883 240 D CB 0.934 41.795 40.800 0.102 0.000 1.149 240 D HN 0.090 nan 8.370 nan 0.000 0.488 241 P HA -0.017 nan 4.420 nan 0.000 0.230 241 P C 0.223 177.536 177.300 0.022 0.000 1.158 241 P CA 0.603 63.700 63.100 -0.004 0.000 0.769 241 P CB 0.281 31.993 31.700 0.021 0.000 0.807 242 N N -0.969 117.755 118.700 0.040 0.000 2.235 242 N HA 0.009 4.749 4.740 0.000 0.000 0.209 242 N C -0.124 175.400 175.510 0.024 0.000 1.122 242 N CA 0.318 53.387 53.050 0.031 0.000 0.845 242 N CB 0.121 38.632 38.487 0.040 0.000 1.004 242 N HN 0.128 nan 8.380 nan 0.000 0.499 243 D N 1.095 121.519 120.400 0.041 0.000 2.373 243 D HA 0.112 4.752 4.640 0.000 0.000 0.227 243 D C 0.755 176.978 176.300 -0.128 0.000 1.091 243 D CA -0.196 53.803 54.000 -0.002 0.000 0.840 243 D CB 1.203 42.093 40.800 0.150 0.000 1.060 243 D HN 0.077 nan 8.370 nan 0.000 0.502 244 E N 2.469 122.576 120.200 -0.156 0.000 2.219 244 E HA -0.228 4.122 4.350 0.000 0.000 0.198 244 E C 1.518 177.938 176.600 -0.300 0.000 0.998 244 E CA 0.948 57.241 56.400 -0.178 0.000 0.818 244 E CB 0.236 29.850 29.700 -0.144 0.000 0.741 244 E HN 0.452 nan 8.360 nan 0.000 0.477 245 R N 0.186 120.348 120.500 -0.563 0.000 2.092 245 R HA -0.056 4.284 4.340 0.000 0.000 0.231 245 R C 0.609 176.429 176.300 -0.800 0.000 1.119 245 R CA 0.834 56.422 56.100 -0.855 0.000 0.970 245 R CB -0.058 29.401 30.300 -1.402 0.000 0.864 245 R HN 0.135 nan 8.270 nan 0.000 0.440 246 F N 0.007 119.926 119.950 -0.051 0.000 2.883 246 F HA 0.210 4.737 4.527 0.000 0.000 0.312 246 F C 1.013 176.779 175.800 -0.057 0.000 1.246 246 F CA -0.595 57.379 58.000 -0.043 0.000 1.238 246 F CB 0.406 39.381 39.000 -0.042 0.000 1.195 246 F HN -0.276 nan 8.300 nan 0.000 0.526 247 V N -0.617 119.299 119.914 0.003 0.000 2.992 247 V HA -0.021 4.099 4.120 0.000 0.000 0.250 247 V C 1.553 177.646 176.094 -0.001 0.000 1.090 247 V CA 1.441 63.736 62.300 -0.007 0.000 1.101 247 V CB -0.033 31.766 31.823 -0.039 0.000 0.743 247 V HN 0.457 nan 8.190 nan 0.000 0.468 248 E N -0.219 119.984 120.200 0.005 0.000 2.367 248 E HA 0.170 4.520 4.350 0.000 0.000 0.204 248 E C 0.371 176.973 176.600 0.003 0.000 0.840 248 E CA 0.338 56.736 56.400 -0.004 0.000 1.051 248 E CB 1.379 31.074 29.700 -0.008 0.000 1.051 248 E HN 0.481 nan 8.360 nan 0.000 0.509 249 V N 0.921 120.872 119.914 0.061 0.000 2.715 249 V HA 0.356 4.476 4.120 0.000 0.000 0.310 249 V C -0.159 176.039 176.094 0.173 0.000 1.054 249 V CA -1.159 61.196 62.300 0.092 0.000 0.928 249 V CB 1.820 33.738 31.823 0.158 0.000 1.007 249 V HN 0.098 nan 8.190 nan 0.000 0.437 250 E N 2.516 122.761 120.200 0.075 0.000 2.383 250 E HA 0.044 4.394 4.350 0.000 0.000 0.264 250 E C -0.086 176.500 176.600 -0.022 0.000 1.050 250 E CA 0.352 56.759 56.400 0.012 0.000 0.896 250 E CB 1.654 31.340 29.700 -0.022 0.000 0.982 250 E HN 0.897 nan 8.360 nan 0.000 0.424 251 D N 2.915 123.086 120.400 -0.381 0.000 2.214 251 D HA -0.023 4.617 4.640 0.000 0.000 0.217 251 D C -0.099 175.990 176.300 -0.352 0.000 0.973 251 D CA 0.867 54.404 54.000 -0.772 0.000 0.880 251 D CB 0.429 40.154 40.800 -1.791 0.000 1.031 251 D HN 0.403 nan 8.370 nan 0.000 0.468 252 R N -0.206 120.143 120.500 -0.252 0.000 2.621 252 R HA 0.644 4.984 4.340 0.000 0.000 0.292 252 R C -1.117 175.172 176.300 -0.018 0.000 0.969 252 R CA -0.682 55.364 56.100 -0.091 0.000 0.887 252 R CB 2.610 32.890 30.300 -0.033 0.000 1.180 252 R HN 0.177 nan 8.270 nan 0.000 0.450 253 I N 3.624 124.239 120.570 0.076 0.000 2.644 253 I HA 0.434 4.604 4.170 0.000 0.000 0.291 253 I C -1.477 174.808 176.117 0.280 0.000 1.180 253 I CA -0.758 60.636 61.300 0.158 0.000 1.040 253 I CB 1.646 39.756 38.000 0.185 0.000 1.255 253 I HN 0.597 nan 8.210 nan 0.000 0.422 254 I N 7.173 127.884 120.570 0.235 0.000 2.378 254 I HA 0.431 4.601 4.170 0.000 0.000 0.291 254 I C -1.297 174.965 176.117 0.243 0.000 0.992 254 I CA -0.436 60.934 61.300 0.118 0.000 1.154 254 I CB 1.272 39.329 38.000 0.095 0.000 1.315 254 I HN 0.594 nan 8.210 nan 0.000 0.448 255 W N 6.122 127.445 121.300 0.039 0.000 2.844 255 W HA 0.669 5.329 4.660 -0.000 0.000 0.340 255 W C -1.342 175.198 176.519 0.034 0.000 1.093 255 W CA -0.772 56.585 57.345 0.021 0.000 1.212 255 W CB 0.855 30.297 29.460 -0.029 0.000 1.422 255 W HN 0.336 nan 8.180 nan 0.000 0.515 256 Q N 4.212 124.106 119.800 0.157 0.000 2.356 256 Q HA 0.591 4.931 4.340 0.000 0.000 0.270 256 Q C -1.480 174.580 176.000 0.101 0.000 1.058 256 Q CA -0.552 55.300 55.803 0.082 0.000 0.802 256 Q CB 2.064 30.830 28.738 0.046 0.000 1.303 256 Q HN 0.940 nan 8.270 nan 0.000 0.444 257 M N 2.354 122.008 119.600 0.092 0.000 2.619 257 M HA 0.596 5.076 4.480 0.000 0.000 0.297 257 M C -0.573 175.713 176.300 -0.023 0.000 1.229 257 M CA -0.821 54.469 55.300 -0.016 0.000 0.860 257 M CB 3.172 35.732 32.600 -0.067 0.000 1.741 257 M HN 0.470 nan 8.290 nan 0.000 0.462 258 R N 0.751 121.129 120.500 -0.204 0.000 2.686 258 R HA 0.765 5.105 4.340 0.000 0.000 0.286 258 R C -1.936 174.159 176.300 -0.341 0.000 0.969 258 R CA -0.370 55.674 56.100 -0.093 0.000 0.898 258 R CB 1.713 31.975 30.300 -0.063 0.000 1.183 258 R HN 0.542 nan 8.270 nan 0.000 0.456 259 F N 0.988 120.901 119.950 -0.060 0.000 2.572 259 F HA 0.437 4.964 4.527 0.000 0.000 0.342 259 F C 1.505 177.271 175.800 -0.056 0.000 1.064 259 F CA -1.058 56.901 58.000 -0.067 0.000 1.008 259 F CB 0.844 39.798 39.000 -0.077 0.000 1.303 259 F HN 0.466 nan 8.300 nan 0.000 0.492 260 R N 0.633 121.211 120.500 0.130 0.000 2.081 260 R HA -0.122 4.218 4.340 0.000 0.000 0.235 260 R C 1.993 178.327 176.300 0.058 0.000 1.131 260 R CA 1.956 58.091 56.100 0.058 0.000 0.960 260 R CB -0.653 29.674 30.300 0.045 0.000 0.856 260 R HN 0.682 nan 8.270 nan 0.000 0.436 261 S N -1.376 114.367 115.700 0.073 0.000 2.547 261 S HA 0.078 4.548 4.470 0.000 0.000 0.235 261 S C 1.431 176.047 174.600 0.027 0.000 0.980 261 S CA 0.676 58.894 58.200 0.029 0.000 0.941 261 S CB -0.181 63.017 63.200 -0.005 0.000 0.763 261 S HN 0.627 nan 8.310 nan 0.000 0.532 262 G N 0.409 109.242 108.800 0.056 0.000 2.175 262 G HA2 -0.095 3.865 3.960 0.000 0.000 0.244 262 G HA3 -0.095 3.865 3.960 0.000 0.000 0.244 262 G C 0.271 175.201 174.900 0.051 0.000 0.982 262 G CA -0.028 45.097 45.100 0.042 0.000 0.641 262 G HN 1.279 nan 8.290 nan 0.000 0.527 263 A N -0.296 122.559 122.820 0.059 0.000 2.406 263 A HA 0.769 5.089 4.320 0.000 0.000 0.243 263 A C 0.411 178.079 177.584 0.139 0.000 1.082 263 A CA 0.436 52.482 52.037 0.015 0.000 0.786 263 A CB 0.446 19.356 19.000 -0.151 0.000 1.029 263 A HN 0.970 nan 8.150 nan 0.000 0.495 264 L N 0.496 121.767 121.223 0.081 0.000 2.309 264 L HA 0.731 5.071 4.340 0.000 0.000 0.261 264 L C 0.122 177.060 176.870 0.114 0.000 1.021 264 L CA -0.530 54.393 54.840 0.137 0.000 0.823 264 L CB 2.521 44.624 42.059 0.072 0.000 1.366 264 L HN 0.928 nan 8.230 nan 0.000 0.423 265 S N -0.861 114.932 115.700 0.156 0.000 2.550 265 S HA 0.697 5.167 4.470 0.000 0.000 0.270 265 S C -1.376 173.280 174.600 0.092 0.000 1.145 265 S CA -0.872 57.384 58.200 0.093 0.000 0.852 265 S CB 1.804 65.070 63.200 0.111 0.000 1.119 265 S HN 0.818 nan 8.310 nan 0.000 0.465 266 H N -1.070 117.910 119.070 -0.150 0.000 3.017 266 H HA 0.822 5.379 4.556 0.000 0.000 0.340 266 H C -0.292 174.801 175.328 -0.393 0.000 1.014 266 H CA -0.797 55.102 56.048 -0.248 0.000 1.341 266 H CB 1.155 30.817 29.762 -0.167 0.000 1.739 266 H HN 1.000 nan 8.280 nan 0.000 0.506 267 G N 1.116 109.445 108.800 -0.786 0.000 2.725 267 G HA2 0.814 4.774 3.960 0.000 0.000 0.288 267 G HA3 0.814 4.774 3.960 0.000 0.000 0.288 267 G C -1.588 172.469 174.900 -1.405 0.000 1.399 267 G CA -0.721 43.753 45.100 -1.042 0.000 0.859 267 G HN 1.040 nan 8.290 nan 0.000 0.479 268 A N -0.486 121.728 122.820 -1.011 0.000 2.612 268 A HA 0.909 5.229 4.320 0.000 0.000 0.293 268 A C -0.391 177.155 177.584 -0.063 0.000 1.075 268 A CA 0.069 51.765 52.037 -0.569 0.000 0.680 268 A CB 1.451 20.314 19.000 -0.227 0.000 1.279 268 A HN 2.099 nan 8.150 nan 0.000 0.411 269 S N -0.150 115.674 115.700 0.207 0.000 2.548 269 S HA 0.877 5.347 4.470 0.000 0.000 0.286 269 S C -0.544 174.071 174.600 0.023 0.000 1.098 269 S CA -0.260 58.036 58.200 0.160 0.000 0.930 269 S CB 1.679 65.004 63.200 0.208 0.000 1.070 269 S HN 1.934 nan 8.310 nan 0.000 0.480 270 S N 0.664 116.346 115.700 -0.030 0.000 2.540 270 S HA 0.616 5.086 4.470 0.000 0.000 0.275 270 S C -1.314 173.291 174.600 0.009 0.000 1.123 270 S CA -0.496 57.680 58.200 -0.040 0.000 0.907 270 S CB 1.051 64.254 63.200 0.005 0.000 1.081 270 S HN 0.713 nan 8.310 nan 0.000 0.476 271 Y N 2.204 122.479 120.300 -0.041 0.000 2.467 271 Y HA 0.280 4.830 4.550 0.000 0.000 0.250 271 Y C 1.922 177.889 175.900 0.111 0.000 1.155 271 Y CA 0.128 58.258 58.100 0.049 0.000 1.249 271 Y CB 0.492 39.039 38.460 0.144 0.000 1.146 271 Y HN 0.726 nan 8.280 nan 0.000 0.524 272 S N -1.774 114.039 115.700 0.190 0.000 2.650 272 S HA 0.237 4.707 4.470 0.000 0.000 0.240 272 S C 0.390 175.058 174.600 0.113 0.000 1.007 272 S CA -0.186 58.121 58.200 0.177 0.000 0.984 272 S CB -0.281 63.011 63.200 0.154 0.000 0.910 272 S HN 0.162 nan 8.310 nan 0.000 0.509 273 T N 0.095 114.706 114.554 0.095 0.000 2.900 273 T HA 0.616 4.966 4.350 0.000 0.000 0.295 273 T C 0.050 174.785 174.700 0.058 0.000 1.044 273 T CA -0.644 61.495 62.100 0.064 0.000 0.995 273 T CB 1.317 70.211 68.868 0.044 0.000 1.072 273 T HN 0.223 nan 8.240 nan 0.000 0.473 274 T N 0.354 114.934 114.554 0.042 0.000 2.663 274 T HA 0.208 4.558 4.350 0.000 0.000 0.325 274 T C 0.474 175.184 174.700 0.017 0.000 1.059 274 T CA -0.612 61.508 62.100 0.032 0.000 1.039 274 T CB -0.665 68.218 68.868 0.023 0.000 0.996 274 T HN 0.783 nan 8.240 nan 0.000 0.539 275 T N 2.623 117.180 114.554 0.006 0.000 2.596 275 T HA 0.182 4.532 4.350 0.000 0.000 0.252 275 T C 0.054 174.732 174.700 -0.036 0.000 1.033 275 T CA 0.319 62.406 62.100 -0.021 0.000 1.215 275 T CB -0.799 68.053 68.868 -0.026 0.000 1.011 275 T HN 0.747 nan 8.240 nan 0.000 0.498 276 T N 2.853 117.376 114.554 -0.052 0.000 2.937 276 T HA 0.474 4.824 4.350 0.000 0.000 0.297 276 T C -0.270 174.365 174.700 -0.107 0.000 0.991 276 T CA -0.731 61.330 62.100 -0.064 0.000 0.990 276 T CB 1.632 70.480 68.868 -0.034 0.000 0.991 276 T HN 0.411 nan 8.240 nan 0.000 0.440 277 S N 3.113 118.717 115.700 -0.160 0.000 2.389 277 S HA 0.508 4.978 4.470 0.000 0.000 0.201 277 S C -0.685 173.718 174.600 -0.329 0.000 1.422 277 S CA -0.747 57.287 58.200 -0.277 0.000 1.216 277 S CB 0.084 63.087 63.200 -0.329 0.000 1.130 277 S HN 0.666 nan 8.310 nan 0.000 0.465 278 R N 4.102 124.445 120.500 -0.262 0.000 2.483 278 R HA 0.547 4.887 4.340 0.000 0.000 0.303 278 R C -1.688 174.639 176.300 0.045 0.000 0.987 278 R CA -0.446 55.550 56.100 -0.173 0.000 0.881 278 R CB 0.897 31.153 30.300 -0.073 0.000 1.177 278 R HN 0.516 nan 8.270 nan 0.000 0.451 279 F N 2.141 122.053 119.950 -0.064 0.000 2.508 279 F HA 0.443 4.970 4.527 0.000 0.000 0.325 279 F C 0.280 176.030 175.800 -0.083 0.000 1.090 279 F CA -1.196 56.754 58.000 -0.084 0.000 0.945 279 F CB 2.510 41.467 39.000 -0.072 0.000 1.156 279 F HN 0.516 nan 8.300 nan 0.000 0.463 280 S N 1.738 117.490 115.700 0.087 0.000 2.547 280 S HA 0.800 5.270 4.470 0.000 0.000 0.281 280 S C -1.418 173.157 174.600 -0.041 0.000 1.118 280 S CA -0.681 57.527 58.200 0.012 0.000 0.947 280 S CB 1.856 65.048 63.200 -0.013 0.000 1.053 280 S HN 0.350 nan 8.310 nan 0.000 0.482 281 V N 3.208 123.098 119.914 -0.040 0.000 2.443 281 V HA 0.466 4.586 4.120 0.000 0.000 0.293 281 V C -0.586 175.475 176.094 -0.056 0.000 1.021 281 V CA -0.578 61.677 62.300 -0.075 0.000 0.848 281 V CB 1.352 33.123 31.823 -0.086 0.000 0.998 281 V HN 0.963 nan 8.190 nan 0.000 0.424 282 Q N 2.538 122.303 119.800 -0.058 0.000 2.290 282 Q HA 0.677 5.017 4.340 0.000 0.000 0.259 282 Q C 0.381 176.351 176.000 -0.049 0.000 0.941 282 Q CA -0.198 55.579 55.803 -0.042 0.000 0.912 282 Q CB 2.324 31.045 28.738 -0.029 0.000 1.244 282 Q HN 0.934 nan 8.270 nan 0.000 0.441 283 G N 0.879 109.655 108.800 -0.041 0.000 2.932 283 G HA2 0.242 4.202 3.960 0.000 0.000 0.283 283 G HA3 0.242 4.202 3.960 0.000 0.000 0.283 283 G C -0.154 174.728 174.900 -0.030 0.000 1.336 283 G CA -0.657 44.418 45.100 -0.041 0.000 1.056 283 G HN 0.722 nan 8.290 nan 0.000 0.522 284 D N -1.226 119.158 120.400 -0.028 0.000 2.323 284 D HA 0.006 4.646 4.640 0.000 0.000 0.209 284 D C 1.603 177.891 176.300 -0.019 0.000 0.973 284 D CA 0.837 54.824 54.000 -0.022 0.000 0.874 284 D CB 0.351 41.139 40.800 -0.021 0.000 0.930 284 D HN 0.397 nan 8.370 nan 0.000 0.521 285 K N -0.305 120.083 120.400 -0.020 0.000 2.141 285 K HA 0.468 4.788 4.320 0.000 0.000 0.202 285 K C 0.679 177.270 176.600 -0.015 0.000 1.045 285 K CA 0.881 57.158 56.287 -0.016 0.000 0.971 285 K CB 0.484 32.974 32.500 -0.016 0.000 0.795 285 K HN 0.188 nan 8.250 nan 0.000 0.459 286 A N 0.179 122.988 122.820 -0.018 0.000 2.557 286 A HA 0.588 4.908 4.320 0.000 0.000 0.292 286 A C -1.624 175.949 177.584 -0.018 0.000 1.139 286 A CA -0.681 51.346 52.037 -0.015 0.000 0.665 286 A CB 1.445 20.437 19.000 -0.012 0.000 1.285 286 A HN -0.113 nan 8.150 nan 0.000 0.433 287 V N 0.751 120.656 119.914 -0.015 0.000 2.540 287 V HA 0.551 4.671 4.120 0.000 0.000 0.302 287 V C -0.793 175.295 176.094 -0.011 0.000 1.035 287 V CA -0.450 61.840 62.300 -0.016 0.000 0.873 287 V CB 1.336 33.151 31.823 -0.013 0.000 0.992 287 V HN 0.890 nan 8.190 nan 0.000 0.428 288 L N 5.874 127.090 121.223 -0.012 0.000 2.307 288 L HA 0.742 5.082 4.340 0.000 0.000 0.282 288 L C -0.891 175.983 176.870 0.008 0.000 1.051 288 L CA -0.106 54.734 54.840 -0.001 0.000 0.804 288 L CB 1.359 43.418 42.059 -0.000 0.000 1.197 288 L HN 0.638 nan 8.230 nan 0.000 0.431 289 L N 6.008 127.238 121.223 0.012 0.000 2.372 289 L HA 0.604 4.944 4.340 0.000 0.000 0.274 289 L C -1.210 175.669 176.870 0.015 0.000 0.988 289 L CA -0.258 54.591 54.840 0.015 0.000 0.833 289 L CB 1.532 43.593 42.059 0.003 0.000 1.236 289 L HN 0.702 nan 8.230 nan 0.000 0.410 290 M N 4.896 124.510 119.600 0.024 0.000 2.044 290 M HA 0.434 4.914 4.480 0.000 0.000 0.333 290 M C -1.264 174.983 176.300 -0.088 0.000 1.004 290 M CA -0.267 55.025 55.300 -0.013 0.000 0.954 290 M CB 1.201 33.818 32.600 0.028 0.000 1.468 290 M HN 0.497 nan 8.290 nan 0.000 0.414 291 D N 5.424 125.777 120.400 -0.078 0.000 2.452 291 D HA 0.326 4.966 4.640 0.000 0.000 0.226 291 D C -2.765 173.495 176.300 -0.067 0.000 1.366 291 D CA -0.985 52.958 54.000 -0.095 0.000 0.986 291 D CB 2.284 43.045 40.800 -0.065 0.000 1.420 291 D HN 0.181 nan 8.370 nan 0.000 0.583 292 P HA 0.287 nan 4.420 nan 0.000 0.275 292 P C -0.071 177.120 177.300 -0.182 0.000 1.228 292 P CA -0.357 62.659 63.100 -0.140 0.000 0.786 292 P CB 1.889 33.524 31.700 -0.109 0.000 0.927 293 A N 2.928 125.550 122.820 -0.330 0.000 1.924 293 A HA 0.065 4.385 4.320 0.000 0.000 0.211 293 A C 1.393 178.786 177.584 -0.318 0.000 1.198 293 A CA 1.526 53.304 52.037 -0.431 0.000 0.657 293 A CB -0.744 17.611 19.000 -1.076 0.000 0.852 293 A HN 0.617 nan 8.150 nan 0.000 0.454 294 T N -2.530 111.804 114.554 -0.367 0.000 3.533 294 T HA 0.517 4.867 4.350 0.000 0.000 0.275 294 T C 0.479 174.991 174.700 -0.313 0.000 1.000 294 T CA 0.307 62.256 62.100 -0.252 0.000 1.015 294 T CB -0.032 68.674 68.868 -0.271 0.000 1.153 294 T HN 0.470 nan 8.240 nan 0.000 0.504 295 G N -0.203 108.446 108.800 -0.252 0.000 2.580 295 G HA2 0.465 4.425 3.960 0.000 0.000 0.278 295 G HA3 0.465 4.425 3.960 0.000 0.000 0.278 295 G C 0.186 174.964 174.900 -0.204 0.000 1.212 295 G CA -0.913 44.010 45.100 -0.295 0.000 0.939 295 G HN 0.449 nan 8.290 nan 0.000 0.513 296 Y N -0.736 119.335 120.300 -0.382 0.000 2.220 296 Y HA 0.006 4.556 4.550 0.000 0.000 0.291 296 Y C 0.468 176.117 175.900 -0.417 0.000 1.129 296 Y CA 0.312 58.155 58.100 -0.428 0.000 1.161 296 Y CB 0.039 38.025 38.460 -0.789 0.000 0.997 296 Y HN 0.388 nan 8.280 nan 0.000 0.522 297 Y N -0.702 119.767 120.300 0.282 0.000 2.528 297 Y HA 0.358 4.908 4.550 0.000 0.000 0.335 297 Y C 0.150 176.107 175.900 0.094 0.000 1.093 297 Y CA -2.649 55.562 58.100 0.183 0.000 1.134 297 Y CB 0.164 38.719 38.460 0.158 0.000 1.253 297 Y HN -0.225 nan 8.280 nan 0.000 0.478 298 Q N 2.450 122.387 119.800 0.229 0.000 3.108 298 Q HA -0.222 4.118 4.340 0.000 0.000 0.223 298 Q C -1.050 174.995 176.000 0.074 0.000 1.434 298 Q CA 0.452 56.330 55.803 0.125 0.000 0.695 298 Q CB -0.711 28.094 28.738 0.112 0.000 0.849 298 Q HN 0.596 nan 8.270 nan 0.000 0.406 299 N N 3.187 121.908 118.700 0.035 0.000 2.483 299 N HA 0.362 5.102 4.740 0.000 0.000 0.269 299 N C -0.597 174.915 175.510 0.004 0.000 1.209 299 N CA -0.224 52.825 53.050 -0.003 0.000 0.969 299 N CB 0.622 39.094 38.487 -0.024 0.000 1.173 299 N HN 0.411 nan 8.380 nan 0.000 0.475 300 L N 2.302 123.518 121.223 -0.012 0.000 2.365 300 L HA 0.589 4.929 4.340 0.000 0.000 0.273 300 L C 0.121 176.987 176.870 -0.007 0.000 1.000 300 L CA -0.677 54.161 54.840 -0.004 0.000 0.819 300 L CB 1.344 43.401 42.059 -0.004 0.000 1.284 300 L HN 0.523 nan 8.230 nan 0.000 0.418 301 I N 0.478 121.051 120.570 0.005 0.000 2.647 301 I HA 0.867 5.037 4.170 0.000 0.000 0.295 301 I C -0.300 175.823 176.117 0.009 0.000 1.078 301 I CA -0.403 60.903 61.300 0.010 0.000 1.048 301 I CB 2.429 40.443 38.000 0.023 0.000 1.239 301 I HN 0.626 nan 8.210 nan 0.000 0.421 302 S N 3.617 119.321 115.700 0.008 0.000 2.579 302 S HA 0.822 5.292 4.470 0.000 0.000 0.272 302 S C -1.107 173.495 174.600 0.004 0.000 1.141 302 S CA -0.738 57.465 58.200 0.005 0.000 0.843 302 S CB 1.964 65.166 63.200 0.002 0.000 1.122 302 S HN 0.610 nan 8.310 nan 0.000 0.468 303 V N 1.659 121.575 119.914 0.002 0.000 2.495 303 V HA 0.580 4.700 4.120 0.000 0.000 0.298 303 V C -1.009 175.084 176.094 -0.002 0.000 1.031 303 V CA -0.546 61.754 62.300 -0.000 0.000 0.871 303 V CB 1.614 33.437 31.823 -0.001 0.000 0.988 303 V HN 0.938 nan 8.190 nan 0.000 0.432 304 Q N 2.183 121.980 119.800 -0.004 0.000 2.331 304 Q HA 0.644 4.984 4.340 0.000 0.000 0.267 304 Q C 0.019 176.015 176.000 -0.006 0.000 1.006 304 Q CA -0.462 55.338 55.803 -0.005 0.000 0.818 304 Q CB 2.215 30.950 28.738 -0.005 0.000 1.276 304 Q HN 0.959 nan 8.270 nan 0.000 0.450 322 N N -0.292 118.440 118.700 0.054 0.000 3.544 322 N HA 0.178 4.918 4.740 0.000 0.000 0.268 322 N C -1.970 173.581 175.510 0.068 0.000 1.291 322 N CA 0.250 53.337 53.050 0.061 0.000 0.751 322 N CB 0.830 39.355 38.487 0.063 0.000 1.622 322 N HN 1.282 nan 8.380 nan 0.000 0.361 323 N N -0.739 118.006 118.700 0.076 0.000 2.260 323 N HA 0.247 4.987 4.740 0.000 0.000 0.293 323 N C 0.837 176.368 175.510 0.035 0.000 1.058 323 N CA -0.386 52.709 53.050 0.075 0.000 0.824 323 N CB 1.574 40.150 38.487 0.148 0.000 1.551 323 N HN 0.561 nan 8.380 nan 0.000 0.475 324 Q N 0.977 120.735 119.800 -0.070 0.000 2.082 324 Q HA -0.304 4.036 4.340 0.000 0.000 0.211 324 Q C 0.528 176.457 176.000 -0.118 0.000 1.002 324 Q CA 1.838 57.564 55.803 -0.128 0.000 0.868 324 Q CB -0.814 27.736 28.738 -0.313 0.000 0.931 324 Q HN 0.610 nan 8.270 nan 0.000 0.414 325 F N 1.997 121.969 119.950 0.036 0.000 2.043 325 F HA -0.232 4.295 4.527 0.000 0.000 0.297 325 F C 2.832 178.556 175.800 -0.127 0.000 1.121 325 F CA 1.526 59.491 58.000 -0.058 0.000 1.199 325 F CB -1.047 37.883 39.000 -0.117 0.000 0.968 325 F HN 0.053 nan 8.300 nan 0.000 0.478 326 S N 0.235 115.998 115.700 0.105 0.000 2.354 326 S HA -0.249 4.221 4.470 0.000 0.000 0.219 326 S C 2.373 176.966 174.600 -0.012 0.000 1.035 326 S CA 1.340 59.541 58.200 0.002 0.000 1.037 326 S CB -1.114 62.113 63.200 0.044 0.000 0.956 326 S HN 0.393 nan 8.310 nan 0.000 0.428 327 A N 1.030 123.869 122.820 0.031 0.000 2.042 327 A HA -0.283 4.037 4.320 0.000 0.000 0.222 327 A C 2.098 179.625 177.584 -0.095 0.000 1.167 327 A CA 2.088 54.152 52.037 0.044 0.000 0.649 327 A CB -0.735 18.340 19.000 0.126 0.000 0.809 327 A HN 0.626 nan 8.150 nan 0.000 0.457 328 Q N -0.549 119.148 119.800 -0.172 0.000 2.020 328 Q HA -0.087 4.253 4.340 0.000 0.000 0.198 328 Q C 2.064 177.894 176.000 -0.282 0.000 0.974 328 Q CA 1.309 56.842 55.803 -0.450 0.000 0.829 328 Q CB -0.198 28.426 28.738 -0.190 0.000 0.894 328 Q HN 0.696 nan 8.270 nan 0.000 0.433 329 L N 0.845 121.960 121.223 -0.179 0.000 1.989 329 L HA -0.221 4.119 4.340 0.000 0.000 0.211 329 L C 2.008 178.898 176.870 0.034 0.000 1.071 329 L CA 1.357 56.111 54.840 -0.143 0.000 0.749 329 L CB -0.493 41.325 42.059 -0.402 0.000 0.890 329 L HN 0.208 nan 8.230 nan 0.000 0.431 330 D N -1.528 118.886 120.400 0.023 0.000 2.351 330 D HA -0.180 4.460 4.640 0.000 0.000 0.216 330 D C 1.981 178.266 176.300 -0.024 0.000 0.968 330 D CA 0.733 54.779 54.000 0.076 0.000 0.899 330 D CB -0.143 40.745 40.800 0.147 0.000 0.907 330 D HN 0.357 nan 8.370 nan 0.000 0.514 331 H N 0.028 118.990 119.070 -0.180 0.000 2.403 331 H HA -0.035 4.521 4.556 0.000 0.000 0.298 331 H C 1.995 177.177 175.328 -0.244 0.000 1.059 331 H CA 0.575 56.491 56.048 -0.219 0.000 1.363 331 H CB 0.123 29.634 29.762 -0.419 0.000 1.410 331 H HN 0.109 nan 8.280 nan 0.000 0.528 332 L N 1.165 122.250 121.223 -0.229 0.000 2.109 332 L HA 0.030 4.370 4.340 0.000 0.000 0.207 332 L C 2.587 179.010 176.870 -0.745 0.000 1.086 332 L CA 1.814 56.454 54.840 -0.333 0.000 0.760 332 L CB -1.128 40.844 42.059 -0.144 0.000 0.910 332 L HN 0.246 nan 8.230 nan 0.000 0.437 333 A N -0.157 122.088 122.820 -0.958 0.000 1.834 333 A HA -0.284 4.036 4.320 0.000 0.000 0.216 333 A C 2.130 179.293 177.584 -0.701 0.000 1.203 333 A CA 2.064 53.286 52.037 -1.358 0.000 0.621 333 A CB -1.013 17.583 19.000 -0.674 0.000 0.841 333 A HN 0.567 nan 8.150 nan 0.000 0.446 334 E N -0.338 119.564 120.200 -0.496 0.000 2.114 334 E HA -0.210 4.140 4.350 0.000 0.000 0.199 334 E C 2.251 178.645 176.600 -0.343 0.000 1.008 334 E CA 1.241 57.400 56.400 -0.401 0.000 0.810 334 E CB -0.389 29.118 29.700 -0.322 0.000 0.739 334 E HN 0.630 nan 8.360 nan 0.000 0.456 335 A N 0.758 123.335 122.820 -0.405 0.000 1.892 335 A HA -0.212 4.109 4.320 0.000 0.000 0.218 335 A C 2.517 179.966 177.584 -0.224 0.000 1.188 335 A CA 1.689 53.542 52.037 -0.307 0.000 0.631 335 A CB -0.788 18.025 19.000 -0.312 0.000 0.822 335 A HN 0.146 nan 8.150 nan 0.000 0.447 336 V N 0.264 120.005 119.914 -0.288 0.000 2.270 336 V HA -0.237 3.883 4.120 0.000 0.000 0.245 336 V C 2.272 178.306 176.094 -0.100 0.000 1.043 336 V CA 1.899 64.079 62.300 -0.200 0.000 1.014 336 V CB -0.724 30.961 31.823 -0.229 0.000 0.645 336 V HN 0.586 nan 8.190 nan 0.000 0.447 337 I N 1.304 121.799 120.570 -0.125 0.000 3.102 337 I HA -0.178 3.992 4.170 0.000 0.000 0.278 337 I C 0.993 177.058 176.117 -0.085 0.000 1.316 337 I CA 1.121 62.367 61.300 -0.090 0.000 1.425 337 I CB -0.394 37.517 38.000 -0.149 0.000 1.073 337 I HN 0.459 nan 8.210 nan 0.000 0.503 338 N N 0.133 118.777 118.700 -0.093 0.000 2.142 338 N HA 0.047 4.787 4.740 0.000 0.000 0.233 338 N C 0.550 176.032 175.510 -0.047 0.000 1.335 338 N CA 0.774 53.783 53.050 -0.068 0.000 0.837 338 N CB -0.221 38.215 38.487 -0.084 0.000 1.238 338 N HN 0.330 nan 8.380 nan 0.000 0.501 339 N N 1.168 119.847 118.700 -0.036 0.000 2.701 339 N HA -0.238 4.502 4.740 0.000 0.000 0.250 339 N C -0.212 175.287 175.510 -0.018 0.000 1.046 339 N CA 1.313 54.357 53.050 -0.011 0.000 0.733 339 N CB -1.484 37.004 38.487 0.002 0.000 0.973 339 N HN 0.069 nan 8.380 nan 0.000 0.541 340 K N 0.297 120.672 120.400 -0.042 0.000 2.221 340 K HA 0.530 4.850 4.320 0.000 0.000 0.258 340 K C -2.514 174.067 176.600 -0.032 0.000 0.944 340 K CA -1.857 54.408 56.287 -0.038 0.000 0.823 340 K CB 2.079 34.544 32.500 -0.058 0.000 1.113 340 K HN 0.352 nan 8.250 nan 0.000 0.431 341 P HA 0.008 nan 4.420 nan 0.000 0.269 341 P C 0.097 177.428 177.300 0.051 0.000 1.209 341 P CA -0.351 62.767 63.100 0.029 0.000 0.776 341 P CB 0.828 32.549 31.700 0.035 0.000 0.876 342 V N 4.041 124.013 119.914 0.097 0.000 2.834 342 V HA 0.100 4.220 4.120 0.000 0.000 0.301 342 V C 2.185 178.472 176.094 0.322 0.000 1.066 342 V CA -0.227 62.207 62.300 0.224 0.000 1.052 342 V CB 0.652 32.598 31.823 0.205 0.000 1.021 342 V HN 0.597 nan 8.190 nan 0.000 0.480 343 R N 2.392 123.218 120.500 0.543 0.000 2.115 343 R HA 0.013 4.353 4.340 0.000 0.000 0.230 343 R C 0.535 176.988 176.300 0.256 0.000 1.111 343 R CA 1.371 57.639 56.100 0.281 0.000 0.976 343 R CB 0.072 30.454 30.300 0.137 0.000 0.870 343 R HN 0.715 nan 8.270 nan 0.000 0.445 344 S N 2.775 118.692 115.700 0.361 0.000 2.252 344 S HA 0.326 4.796 4.470 0.000 0.000 0.180 344 S C -2.467 172.310 174.600 0.296 0.000 1.534 344 S CA -1.294 57.136 58.200 0.383 0.000 1.141 344 S CB 1.677 65.174 63.200 0.494 0.000 1.122 344 S HN 0.250 nan 8.310 nan 0.000 0.475 345 P HA 0.207 nan 4.420 nan 0.000 0.274 345 P C 0.996 178.418 177.300 0.202 0.000 1.256 345 P CA -0.295 62.922 63.100 0.196 0.000 0.795 345 P CB 0.647 32.442 31.700 0.158 0.000 1.038 346 G N 0.423 109.325 108.800 0.169 0.000 2.598 346 G HA2 -0.175 3.785 3.960 0.000 0.000 0.215 346 G HA3 -0.175 3.785 3.960 0.000 0.000 0.215 346 G C 1.160 176.152 174.900 0.153 0.000 1.131 346 G CA 0.398 45.592 45.100 0.157 0.000 0.785 346 G HN 0.430 nan 8.290 nan 0.000 0.539 347 E N 0.235 120.537 120.200 0.169 0.000 2.152 347 E HA -0.005 4.345 4.350 0.000 0.000 0.192 347 E C 2.209 178.958 176.600 0.249 0.000 0.983 347 E CA 1.037 57.561 56.400 0.205 0.000 0.818 347 E CB -0.031 29.800 29.700 0.219 0.000 0.758 347 E HN 0.538 nan 8.360 nan 0.000 0.467 348 E N 0.009 120.360 120.200 0.251 0.000 2.072 348 E HA -0.064 4.286 4.350 0.000 0.000 0.190 348 E C 2.053 178.759 176.600 0.176 0.000 0.982 348 E CA 1.447 57.969 56.400 0.203 0.000 0.803 348 E CB -0.576 29.270 29.700 0.244 0.000 0.755 348 E HN 0.208 nan 8.360 nan 0.000 0.453 349 G N 0.529 109.492 108.800 0.272 0.000 2.422 349 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 349 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 349 G C 1.620 176.599 174.900 0.131 0.000 1.140 349 G CA 0.865 46.127 45.100 0.270 0.000 0.775 349 G HN 0.343 nan 8.290 nan 0.000 0.545 350 M N -0.264 119.386 119.600 0.084 0.000 2.156 350 M HA -0.010 4.470 4.480 0.000 0.000 0.264 350 M C 2.628 178.906 176.300 -0.037 0.000 1.067 350 M CA 1.825 57.140 55.300 0.025 0.000 1.131 350 M CB -0.033 32.585 32.600 0.030 0.000 1.368 350 M HN 0.291 nan 8.290 nan 0.000 0.416 351 Q N 1.057 120.786 119.800 -0.119 0.000 2.077 351 Q HA -0.245 4.095 4.340 0.000 0.000 0.206 351 Q C 1.317 177.265 176.000 -0.088 0.000 0.989 351 Q CA 2.588 58.240 55.803 -0.251 0.000 0.853 351 Q CB -0.493 27.701 28.738 -0.906 0.000 0.907 351 Q HN 0.513 nan 8.270 nan 0.000 0.418 352 D N -0.957 119.410 120.400 -0.055 0.000 2.084 352 D HA -0.126 4.514 4.640 0.000 0.000 0.194 352 D C 1.935 178.221 176.300 -0.025 0.000 0.990 352 D CA 1.565 55.553 54.000 -0.020 0.000 0.826 352 D CB -0.307 40.532 40.800 0.066 0.000 0.971 352 D HN 0.189 nan 8.370 nan 0.000 0.453 353 V N 0.755 120.668 119.914 -0.002 0.000 2.332 353 V HA -0.253 3.867 4.120 0.000 0.000 0.248 353 V C 2.561 178.643 176.094 -0.020 0.000 1.055 353 V CA 1.764 64.058 62.300 -0.010 0.000 1.038 353 V CB -0.414 31.413 31.823 0.007 0.000 0.651 353 V HN 0.149 nan 8.190 nan 0.000 0.450 354 R N -0.525 119.960 120.500 -0.025 0.000 2.075 354 R HA -0.098 4.242 4.340 0.000 0.000 0.232 354 R C 2.302 178.682 176.300 0.134 0.000 1.126 354 R CA 1.418 57.494 56.100 -0.040 0.000 0.963 354 R CB -0.222 29.948 30.300 -0.216 0.000 0.858 354 R HN 0.449 nan 8.270 nan 0.000 0.435 355 L N 0.222 121.545 121.223 0.167 0.000 2.017 355 L HA -0.196 4.144 4.340 0.000 0.000 0.208 355 L C 2.376 179.199 176.870 -0.078 0.000 1.073 355 L CA 1.250 56.154 54.840 0.106 0.000 0.745 355 L CB -0.389 41.661 42.059 -0.014 0.000 0.894 355 L HN 0.218 nan 8.230 nan 0.000 0.432 356 I N -0.470 119.997 120.570 -0.173 0.000 2.194 356 I HA -0.370 3.800 4.170 0.000 0.000 0.246 356 I C 2.756 178.703 176.117 -0.283 0.000 1.093 356 I CA 1.439 62.523 61.300 -0.361 0.000 1.355 356 I CB -0.290 37.515 38.000 -0.325 0.000 1.046 356 I HN 0.351 nan 8.210 nan 0.000 0.413 357 Q N 0.314 120.083 119.800 -0.052 0.000 2.084 357 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 357 Q C 2.365 178.412 176.000 0.079 0.000 0.978 357 Q CA 1.779 57.626 55.803 0.074 0.000 0.844 357 Q CB -0.121 28.654 28.738 0.062 0.000 0.898 357 Q HN 0.608 nan 8.270 nan 0.000 0.426 358 A N 0.401 123.268 122.820 0.079 0.000 1.969 358 A HA -0.135 4.185 4.320 0.000 0.000 0.218 358 A C 1.907 179.506 177.584 0.024 0.000 1.169 358 A CA 0.935 53.031 52.037 0.098 0.000 0.635 358 A CB -0.477 18.625 19.000 0.169 0.000 0.810 358 A HN 0.418 nan 8.150 nan 0.000 0.445 359 I N -1.910 118.613 120.570 -0.080 0.000 2.252 359 I HA -0.224 3.946 4.170 0.000 0.000 0.245 359 I C 2.244 178.344 176.117 -0.029 0.000 1.102 359 I CA 1.145 62.371 61.300 -0.123 0.000 1.385 359 I CB -0.338 37.449 38.000 -0.356 0.000 1.064 359 I HN 0.336 nan 8.210 nan 0.000 0.414 360 Y N 0.882 121.165 120.300 -0.028 0.000 2.242 360 Y HA -0.212 4.338 4.550 -0.000 0.000 0.291 360 Y C 2.569 178.473 175.900 0.007 0.000 1.137 360 Y CA 1.027 59.117 58.100 -0.017 0.000 1.181 360 Y CB -0.675 37.770 38.460 -0.026 0.000 0.989 360 Y HN 0.231 nan 8.280 nan 0.000 0.527 361 E N -0.122 120.183 120.200 0.175 0.000 2.051 361 E HA -0.220 4.130 4.350 0.000 0.000 0.192 361 E C 2.396 179.056 176.600 0.100 0.000 0.991 361 E CA 1.115 57.584 56.400 0.115 0.000 0.799 361 E CB -0.135 29.623 29.700 0.097 0.000 0.748 361 E HN 0.370 nan 8.360 nan 0.000 0.449 362 A N 1.263 124.140 122.820 0.094 0.000 1.883 362 A HA -0.170 4.150 4.320 0.000 0.000 0.217 362 A C 2.404 180.056 177.584 0.114 0.000 1.186 362 A CA 2.069 54.160 52.037 0.090 0.000 0.624 362 A CB -0.874 18.174 19.000 0.080 0.000 0.822 362 A HN 0.417 nan 8.150 nan 0.000 0.444 363 A N -0.535 122.365 122.820 0.132 0.000 1.972 363 A HA -0.166 4.154 4.320 0.000 0.000 0.219 363 A C 2.240 179.891 177.584 0.112 0.000 1.169 363 A CA 1.813 53.933 52.037 0.138 0.000 0.635 363 A CB -0.453 18.627 19.000 0.134 0.000 0.810 363 A HN 0.604 nan 8.150 nan 0.000 0.446 364 R N -0.443 120.116 120.500 0.098 0.000 2.062 364 R HA -0.104 4.236 4.340 0.000 0.000 0.229 364 R C 2.343 178.687 176.300 0.074 0.000 1.128 364 R CA 2.105 58.248 56.100 0.071 0.000 0.960 364 R CB -0.438 29.896 30.300 0.057 0.000 0.855 364 R HN 0.606 nan 8.270 nan 0.000 0.432 365 T N -3.608 110.992 114.554 0.076 0.000 2.978 365 T HA 0.151 4.501 4.350 0.000 0.000 0.262 365 T C 1.407 176.152 174.700 0.075 0.000 1.063 365 T CA 0.795 62.936 62.100 0.067 0.000 1.140 365 T CB 0.177 69.080 68.868 0.058 0.000 0.886 365 T HN 0.456 nan 8.240 nan 0.000 0.470 366 G N 0.938 109.794 108.800 0.094 0.000 2.136 366 G HA2 0.065 4.025 3.960 0.000 0.000 0.242 366 G HA3 0.065 4.025 3.960 0.000 0.000 0.242 366 G C 0.173 175.113 174.900 0.067 0.000 0.989 366 G CA 0.504 45.663 45.100 0.098 0.000 0.682 366 G HN 1.031 nan 8.290 nan 0.000 0.522 367 R N 0.028 120.564 120.500 0.059 0.000 2.892 367 R HA 0.965 5.305 4.340 0.000 0.000 0.265 367 R C -2.591 173.733 176.300 0.040 0.000 1.025 367 R CA -1.075 55.050 56.100 0.041 0.000 0.982 367 R CB 0.633 30.954 30.300 0.035 0.000 1.185 367 R HN 0.281 nan 8.270 nan 0.000 0.484 368 P HA 0.408 nan 4.420 nan 0.000 0.274 368 P C -0.867 176.441 177.300 0.014 0.000 1.237 368 P CA -0.249 62.860 63.100 0.015 0.000 0.793 368 P CB 1.190 32.889 31.700 -0.001 0.000 0.977 369 V N 2.498 122.414 119.914 0.003 0.000 2.531 369 V HA 0.237 4.357 4.120 0.000 0.000 0.301 369 V C 0.470 176.543 176.094 -0.035 0.000 1.034 369 V CA -0.851 61.454 62.300 0.009 0.000 0.865 369 V CB 1.384 33.228 31.823 0.036 0.000 0.995 369 V HN 0.609 nan 8.190 nan 0.000 0.424 370 N N 2.872 121.559 118.700 -0.023 0.000 2.513 370 N HA 0.115 4.855 4.740 0.000 0.000 0.268 370 N C 0.683 176.111 175.510 -0.137 0.000 1.180 370 N CA 0.730 53.736 53.050 -0.073 0.000 0.948 370 N CB 1.686 40.161 38.487 -0.020 0.000 1.083 370 N HN 0.889 nan 8.380 nan 0.000 0.455 371 T N -1.310 113.015 114.554 -0.382 0.000 3.209 371 T HA 0.058 4.408 4.350 0.000 0.000 0.295 371 T C 0.075 174.092 174.700 -1.139 0.000 0.977 371 T CA -0.514 60.985 62.100 -1.001 0.000 0.922 371 T CB -0.063 68.216 68.868 -0.982 0.000 1.152 371 T HN 0.296 nan 8.240 nan 0.000 0.527 372 D N 2.485 122.581 120.400 -0.506 0.000 2.600 372 D HA 0.143 4.783 4.640 0.000 0.000 0.226 372 D C -0.210 176.018 176.300 -0.120 0.000 1.119 372 D CA -0.727 53.080 54.000 -0.322 0.000 1.051 372 D CB -0.478 40.225 40.800 -0.162 0.000 1.106 372 D HN 0.726 nan 8.370 nan 0.000 0.491 373 W N 1.658 122.978 121.300 0.033 0.000 2.616 373 W HA 0.513 5.173 4.660 -0.000 0.000 0.419 373 W C 1.061 177.621 176.519 0.068 0.000 0.835 373 W CA -1.378 55.994 57.345 0.044 0.000 2.483 373 W CB -0.789 28.696 29.460 0.042 0.000 1.289 373 W HN 0.230 nan 8.180 nan 0.000 0.755 374 G N 0.731 109.666 108.800 0.225 0.000 2.212 374 G HA2 -0.440 3.520 3.960 0.000 0.000 0.267 374 G HA3 -0.440 3.520 3.960 0.000 0.000 0.267 374 G C 0.198 175.237 174.900 0.231 0.000 1.002 374 G CA 0.599 45.810 45.100 0.186 0.000 0.729 374 G HN 0.663 nan 8.290 nan 0.000 0.517 375 Y N -0.212 120.259 120.300 0.285 0.000 2.652 375 Y HA 0.371 4.921 4.550 -0.000 0.000 0.344 375 Y C 0.370 176.355 175.900 0.141 0.000 1.254 375 Y CA 0.488 58.736 58.100 0.248 0.000 1.480 375 Y CB 0.967 39.632 38.460 0.342 0.000 1.345 375 Y HN 0.580 nan 8.280 nan 0.000 0.617 376 V N 7.634 126.908 119.914 -1.066 0.000 2.655 376 V HA 0.403 4.524 4.120 0.000 0.000 0.301 376 V C -1.023 174.533 176.094 -0.896 0.000 1.082 376 V CA -0.993 60.890 62.300 -0.694 0.000 0.899 376 V CB 1.485 33.130 31.823 -0.297 0.000 1.014 376 V HN 0.847 nan 8.190 nan 0.000 0.429 377 R N 5.184 125.348 120.500 -0.560 0.000 2.441 377 R HA 0.250 4.590 4.340 0.000 0.000 0.300 377 R C -0.125 175.990 176.300 -0.309 0.000 1.284 377 R CA -0.393 55.450 56.100 -0.428 0.000 1.069 377 R CB 0.415 30.288 30.300 -0.712 0.000 1.087 377 R HN 0.721 nan 8.270 nan 0.000 0.519 378 Q N 0.364 120.032 119.800 -0.220 0.000 2.304 378 Q HA -0.004 4.336 4.340 0.000 0.000 0.301 378 Q C 1.338 177.272 176.000 -0.110 0.000 1.063 378 Q CA 1.258 56.983 55.803 -0.131 0.000 0.947 378 Q CB 0.650 29.340 28.738 -0.081 0.000 1.201 378 Q HN 0.879 nan 8.270 nan 0.000 0.389 379 G N 1.184 109.935 108.800 -0.082 0.000 2.417 379 G HA2 -0.240 3.720 3.960 0.000 0.000 0.233 379 G HA3 -0.240 3.720 3.960 0.000 0.000 0.233 379 G C 0.540 175.392 174.900 -0.081 0.000 1.103 379 G CA 0.178 45.242 45.100 -0.059 0.000 0.647 379 G HN 1.493 nan 8.290 nan 0.000 0.512 380 G N -1.757 106.946 108.800 -0.162 0.000 2.298 380 G HA2 0.438 4.398 3.960 0.000 0.000 0.309 380 G HA3 0.438 4.398 3.960 0.000 0.000 0.309 380 G C -0.551 174.148 174.900 -0.335 0.000 1.279 380 G CA 0.027 45.031 45.100 -0.160 0.000 1.042 380 G HN 1.152 nan 8.290 nan 0.000 0.480 381 Y N 0.000 120.253 120.300 -0.079 0.000 2.660 381 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 381 Y CA 0.000 58.016 58.100 -0.139 0.000 1.940 381 Y CB 0.000 38.443 38.460 -0.029 0.000 1.050 381 Y HN 0.000 nan 8.280 nan 0.000 0.758