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 1vps_1_A DATA FIRST_RESID 32 DATA SEQUENCE GGMEVLDLVT GPDSVTEIEA FLNPRMGQPP TPESLTEGGQ YYGWSRGINL DATA SEQUENCE ATSDTEDSPG NNTLPTWSMA KLQLPMLNED LTCDTLQMWE AVSVKTEVVG DATA SEQUENCE SGSLLDVHGF NKPTDTVNTK GISTPVEGSQ YHVFAVGGEP LDLQGLVTDA DATA SEQUENCE RTKYKEEGVV TIKTITKKDM VNKDQVLNPI SKAKLDKDGM YPVEIWHPDP DATA SEQUENCE AKNENTRYFG NYTGGTTTPP VLQFTNTLTT VLLDENGVGP LCKGEGLYLS DATA SEQUENCE CVDIMGWRVT RNYDVHHWRG LPRYFKITLR KRWVK 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 32 G HA2 0.000 nan 3.960 nan 0.000 0.244 32 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 32 G C 0.000 174.907 174.900 0.012 0.000 0.946 32 G CA 0.000 45.108 45.100 0.013 0.000 0.502 33 G N 0.465 109.272 108.800 0.011 0.000 2.335 33 G HA2 0.431 4.391 3.960 -0.000 0.000 0.268 33 G HA3 0.431 4.391 3.960 -0.000 0.000 0.268 33 G C 0.651 175.559 174.900 0.014 0.000 1.228 33 G CA -0.299 44.807 45.100 0.010 0.000 0.968 33 G HN 0.307 nan 8.290 nan 0.000 0.459 34 M N 2.421 122.028 119.600 0.013 0.000 3.584 34 M HA 0.028 4.508 4.480 -0.000 0.000 0.190 34 M C 0.697 177.008 176.300 0.018 0.000 1.679 34 M CA 0.569 55.879 55.300 0.016 0.000 1.744 34 M CB -1.207 31.399 32.600 0.011 0.000 1.228 34 M HN 0.601 nan 8.290 nan 0.000 0.532 35 E N 1.019 121.232 120.200 0.023 0.000 2.113 35 E HA 0.340 4.690 4.350 -0.000 0.000 0.273 35 E C -1.024 175.598 176.600 0.037 0.000 0.924 35 E CA -0.492 55.922 56.400 0.024 0.000 0.764 35 E CB 1.531 31.242 29.700 0.018 0.000 1.104 35 E HN 0.168 nan 8.360 nan 0.000 0.406 36 V N 6.468 126.404 119.914 0.036 0.000 2.508 36 V HA 0.128 4.248 4.120 -0.000 0.000 0.281 36 V C 0.721 176.851 176.094 0.059 0.000 1.041 36 V CA 0.196 62.526 62.300 0.049 0.000 1.016 36 V CB 0.480 32.327 31.823 0.039 0.000 0.984 36 V HN 0.686 nan 8.190 nan 0.000 0.478 37 L N 2.397 123.677 121.223 0.095 0.000 2.790 37 L HA 0.612 4.952 4.340 -0.000 0.000 0.219 37 L C 0.089 177.038 176.870 0.132 0.000 2.006 37 L CA -1.021 53.881 54.840 0.103 0.000 2.500 37 L CB 0.358 42.486 42.059 0.116 0.000 2.732 37 L HN 0.396 nan 8.230 nan 0.000 0.605 38 D N 0.414 120.922 120.400 0.180 0.000 2.371 38 D HA 0.352 4.992 4.640 -0.000 0.000 0.242 38 D C -0.401 176.055 176.300 0.261 0.000 1.218 38 D CA -0.033 54.089 54.000 0.204 0.000 0.945 38 D CB 0.586 41.501 40.800 0.191 0.000 1.137 38 D HN 0.115 nan 8.370 nan 0.000 0.464 39 L N 0.887 122.210 121.223 0.167 0.000 2.305 39 L HA 0.229 4.569 4.340 -0.000 0.000 0.281 39 L C -0.063 176.859 176.870 0.087 0.000 1.085 39 L CA -0.898 53.988 54.840 0.076 0.000 0.813 39 L CB 1.102 43.191 42.059 0.050 0.000 1.157 39 L HN 0.003 nan 8.230 nan 0.000 0.436 40 V N 2.424 122.262 119.914 -0.127 0.000 2.655 40 V HA 0.125 4.245 4.120 -0.000 0.000 0.300 40 V C 0.791 176.860 176.094 -0.041 0.000 1.044 40 V CA -0.110 62.081 62.300 -0.181 0.000 1.095 40 V CB 1.043 32.512 31.823 -0.590 0.000 0.952 40 V HN 0.952 nan 8.190 nan 0.000 0.485 41 T N 1.346 115.931 114.554 0.052 0.000 2.949 41 T HA 0.913 5.263 4.350 -0.000 0.000 0.287 41 T C 0.107 174.823 174.700 0.027 0.000 1.034 41 T CA -0.032 62.092 62.100 0.040 0.000 1.018 41 T CB 1.848 70.755 68.868 0.065 0.000 1.135 41 T HN 1.836 nan 8.240 nan 0.000 0.532 42 G N 0.750 109.564 108.800 0.024 0.000 2.434 42 G HA2 0.178 4.138 3.960 -0.000 0.000 0.671 42 G HA3 0.178 4.138 3.960 -0.000 0.000 0.671 42 G C -3.172 171.736 174.900 0.014 0.000 1.280 42 G CA -1.016 44.097 45.100 0.021 0.000 0.975 42 G HN 0.843 nan 8.290 nan 0.000 0.510 43 P HA 0.357 nan 4.420 nan 0.000 0.267 43 P C -0.231 177.082 177.300 0.021 0.000 1.205 43 P CA 0.927 64.039 63.100 0.020 0.000 0.765 43 P CB 0.353 32.064 31.700 0.019 0.000 0.828 44 D N 0.691 121.116 120.400 0.041 0.000 3.076 44 D HA -0.153 4.487 4.640 -0.000 0.000 0.218 44 D C 0.813 177.167 176.300 0.091 0.000 1.156 44 D CA 1.540 55.585 54.000 0.075 0.000 0.921 44 D CB -1.719 39.125 40.800 0.072 0.000 1.113 44 D HN 0.526 nan 8.370 nan 0.000 0.418 45 S N -1.644 114.078 115.700 0.037 0.000 2.522 45 S HA 0.208 4.678 4.470 -0.000 0.000 0.227 45 S C 0.836 175.498 174.600 0.104 0.000 0.986 45 S CA 0.111 58.297 58.200 -0.024 0.000 0.929 45 S CB 0.775 63.937 63.200 -0.063 0.000 0.769 45 S HN 0.175 nan 8.310 nan 0.000 0.529 46 V N 0.444 120.466 119.914 0.180 0.000 2.823 46 V HA 0.781 4.901 4.120 -0.000 0.000 0.312 46 V C -0.218 175.988 176.094 0.187 0.000 1.072 46 V CA -0.431 61.998 62.300 0.215 0.000 0.937 46 V CB 1.878 33.769 31.823 0.112 0.000 1.013 46 V HN 0.376 nan 8.190 nan 0.000 0.430 47 T N 2.448 117.066 114.554 0.107 0.000 2.792 47 T HA 0.540 4.890 4.350 -0.000 0.000 0.303 47 T C -1.805 172.840 174.700 -0.091 0.000 1.310 47 T CA -0.467 61.611 62.100 -0.037 0.000 1.007 47 T CB 2.147 70.907 68.868 -0.180 0.000 1.335 47 T HN 0.761 nan 8.240 nan 0.000 0.504 48 E N 1.402 121.544 120.200 -0.097 0.000 2.266 48 E HA 0.561 4.911 4.350 -0.000 0.000 0.268 48 E C -1.108 175.424 176.600 -0.113 0.000 0.879 48 E CA -0.913 55.438 56.400 -0.083 0.000 0.762 48 E CB 1.938 31.622 29.700 -0.028 0.000 1.199 48 E HN 0.342 nan 8.360 nan 0.000 0.422 49 I N 2.434 122.932 120.570 -0.120 0.000 2.466 49 I HA 0.285 4.455 4.170 -0.000 0.000 0.289 49 I C -0.286 175.767 176.117 -0.107 0.000 1.026 49 I CA -0.415 60.806 61.300 -0.132 0.000 1.078 49 I CB 1.817 39.703 38.000 -0.190 0.000 1.249 49 I HN 0.535 nan 8.210 nan 0.000 0.429 50 E N 4.107 124.258 120.200 -0.080 0.000 2.227 50 E HA 0.864 5.214 4.350 -0.000 0.000 0.268 50 E C -0.971 175.581 176.600 -0.079 0.000 0.907 50 E CA -0.843 55.506 56.400 -0.086 0.000 0.786 50 E CB 3.042 32.785 29.700 0.072 0.000 1.191 50 E HN 0.707 nan 8.360 nan 0.000 0.411 51 A N 1.854 124.609 122.820 -0.109 0.000 2.594 51 A HA 0.542 4.862 4.320 -0.000 0.000 0.296 51 A C -1.772 175.884 177.584 0.121 0.000 1.056 51 A CA -0.889 51.117 52.037 -0.052 0.000 0.693 51 A CB 0.630 19.521 19.000 -0.182 0.000 1.278 51 A HN 0.550 nan 8.150 nan 0.000 0.408 52 F N 0.185 120.205 119.950 0.116 0.000 2.520 52 F HA 0.883 5.410 4.527 -0.000 0.000 0.322 52 F C -1.381 174.511 175.800 0.153 0.000 1.103 52 F CA -1.456 56.658 58.000 0.191 0.000 0.926 52 F CB 1.211 40.329 39.000 0.197 0.000 1.154 52 F HN 0.263 nan 8.300 nan 0.000 0.453 53 L N 4.382 125.807 121.223 0.336 0.000 2.325 53 L HA 0.408 4.748 4.340 -0.000 0.000 0.281 53 L C -0.396 176.635 176.870 0.268 0.000 1.004 53 L CA -0.540 54.428 54.840 0.212 0.000 0.823 53 L CB 1.223 43.426 42.059 0.240 0.000 1.236 53 L HN 0.635 nan 8.230 nan 0.000 0.415 54 N N 4.603 123.450 118.700 0.245 0.000 2.525 54 N HA 0.332 5.072 4.740 -0.000 0.000 0.271 54 N C -2.353 173.231 175.510 0.123 0.000 1.194 54 N CA -1.151 52.015 53.050 0.194 0.000 0.964 54 N CB 0.959 39.582 38.487 0.226 0.000 1.126 54 N HN 0.331 nan 8.380 nan 0.000 0.452 55 P HA 0.134 nan 4.420 nan 0.000 0.272 55 P C -0.589 176.753 177.300 0.069 0.000 1.230 55 P CA -0.148 62.966 63.100 0.024 0.000 0.788 55 P CB 0.817 32.480 31.700 -0.060 0.000 0.949 56 R N 2.706 123.250 120.500 0.074 0.000 2.651 56 R HA 0.276 4.616 4.340 -0.000 0.000 0.282 56 R C 0.913 177.257 176.300 0.073 0.000 1.565 56 R CA -0.606 55.564 56.100 0.116 0.000 1.661 56 R CB 0.406 30.785 30.300 0.130 0.000 1.189 56 R HN 0.457 nan 8.270 nan 0.000 0.621 57 M N -0.885 118.766 119.600 0.087 0.000 2.492 57 M HA 0.122 4.602 4.480 -0.000 0.000 0.262 57 M C 1.176 177.570 176.300 0.158 0.000 1.090 57 M CA 1.106 56.456 55.300 0.083 0.000 1.110 57 M CB -0.001 32.686 32.600 0.145 0.000 1.407 57 M HN 0.633 nan 8.290 nan 0.000 0.470 58 G N -0.803 108.114 108.800 0.194 0.000 4.172 58 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.204 58 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.204 58 G C 0.079 175.107 174.900 0.213 0.000 1.256 58 G CA -0.512 44.708 45.100 0.200 0.000 0.886 58 G HN 0.368 nan 8.290 nan 0.000 0.344 59 Q N 3.023 122.993 119.800 0.283 0.000 2.295 59 Q HA 0.595 4.935 4.340 -0.000 0.000 0.259 59 Q C -2.361 173.806 176.000 0.279 0.000 0.976 59 Q CA -1.693 54.282 55.803 0.287 0.000 0.923 59 Q CB 1.233 30.208 28.738 0.396 0.000 1.185 59 Q HN 0.292 nan 8.270 nan 0.000 0.410 60 P HA 0.123 nan 4.420 nan 0.000 0.273 60 P C -2.188 175.019 177.300 -0.156 0.000 1.250 60 P CA -1.109 62.028 63.100 0.062 0.000 0.793 60 P CB 0.324 32.044 31.700 0.034 0.000 1.011 61 P HA -0.070 nan 4.420 nan 0.000 0.220 61 P C 0.141 177.159 177.300 -0.470 0.000 1.148 61 P CA 1.481 64.025 63.100 -0.927 0.000 0.803 61 P CB -0.118 31.277 31.700 -0.509 0.000 0.782 62 T N -4.427 110.003 114.554 -0.207 0.000 2.908 62 T HA 0.556 4.906 4.350 -0.000 0.000 0.290 62 T C -2.878 171.803 174.700 -0.031 0.000 1.034 62 T CA -2.563 59.479 62.100 -0.096 0.000 1.010 62 T CB 1.555 70.390 68.868 -0.056 0.000 1.068 62 T HN -0.212 nan 8.240 nan 0.000 0.481 63 P HA 0.242 nan 4.420 nan 0.000 0.271 63 P C 0.194 177.493 177.300 -0.002 0.000 1.218 63 P CA -0.216 62.887 63.100 0.004 0.000 0.780 63 P CB 1.058 32.774 31.700 0.027 0.000 0.901 64 E N 0.159 120.356 120.200 -0.005 0.000 2.285 64 E HA -0.034 4.316 4.350 -0.000 0.000 0.194 64 E C 0.843 177.458 176.600 0.025 0.000 0.997 64 E CA 0.227 56.630 56.400 0.005 0.000 0.845 64 E CB -0.001 29.702 29.700 0.006 0.000 0.782 64 E HN 0.403 nan 8.360 nan 0.000 0.491 65 S N 0.903 116.617 115.700 0.022 0.000 2.575 65 S HA -0.028 4.442 4.470 -0.000 0.000 0.295 65 S C 0.955 175.565 174.600 0.017 0.000 1.267 65 S CA -0.260 57.952 58.200 0.020 0.000 1.074 65 S CB 0.319 63.531 63.200 0.020 0.000 0.829 65 S HN 0.210 nan 8.310 nan 0.000 0.497 66 L N 4.357 125.582 121.223 0.003 0.000 2.610 66 L HA 0.044 4.384 4.340 -0.000 0.000 0.232 66 L C 1.996 178.838 176.870 -0.047 0.000 1.149 66 L CA 0.913 55.738 54.840 -0.024 0.000 0.872 66 L CB -0.651 41.393 42.059 -0.024 0.000 0.992 66 L HN 0.886 nan 8.230 nan 0.000 0.447 67 T N -6.403 108.140 114.554 -0.018 0.000 3.043 67 T HA 0.138 4.488 4.350 -0.000 0.000 0.272 67 T C 1.085 175.798 174.700 0.021 0.000 0.990 67 T CA -0.267 61.825 62.100 -0.013 0.000 0.897 67 T CB 0.319 69.183 68.868 -0.008 0.000 1.111 67 T HN 0.215 nan 8.240 nan 0.000 0.529 68 E N 0.540 120.761 120.200 0.036 0.000 2.538 68 E HA 0.457 4.807 4.350 -0.000 0.000 0.207 68 E C 1.302 177.970 176.600 0.113 0.000 1.002 68 E CA 0.134 56.574 56.400 0.066 0.000 0.952 68 E CB 0.711 30.441 29.700 0.049 0.000 1.031 68 E HN 0.597 nan 8.360 nan 0.000 0.476 69 G N 0.206 109.091 108.800 0.142 0.000 2.421 69 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.188 69 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.188 69 G C 1.124 176.169 174.900 0.241 0.000 1.001 69 G CA -0.211 45.058 45.100 0.282 0.000 0.693 69 G HN 0.368 nan 8.290 nan 0.000 0.479 70 G N 1.196 110.067 108.800 0.117 0.000 2.448 70 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.219 70 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.219 70 G C 1.662 176.630 174.900 0.113 0.000 1.127 70 G CA 1.795 46.964 45.100 0.114 0.000 0.766 70 G HN 0.845 nan 8.290 nan 0.000 0.552 71 Q N -0.099 119.667 119.800 -0.057 0.000 2.439 71 Q HA -0.113 4.227 4.340 -0.000 0.000 0.211 71 Q C 1.113 176.964 176.000 -0.249 0.000 0.978 71 Q CA 0.924 56.602 55.803 -0.208 0.000 0.897 71 Q CB -0.471 28.022 28.738 -0.409 0.000 0.956 71 Q HN 0.602 nan 8.270 nan 0.000 0.483 72 Y N -0.718 119.678 120.300 0.160 0.000 2.457 72 Y HA 0.159 4.709 4.550 -0.000 0.000 0.263 72 Y C 0.250 176.441 175.900 0.485 0.000 1.164 72 Y CA -1.079 57.160 58.100 0.232 0.000 1.274 72 Y CB -0.031 38.552 38.460 0.206 0.000 1.097 72 Y HN 0.043 nan 8.280 nan 0.000 0.523 73 Y N 1.643 122.170 120.300 0.378 0.000 2.569 73 Y HA 0.383 4.933 4.550 -0.000 0.000 0.332 73 Y C 1.214 177.313 175.900 0.331 0.000 1.120 73 Y CA 0.489 58.773 58.100 0.307 0.000 1.416 73 Y CB 0.320 38.898 38.460 0.196 0.000 1.210 73 Y HN 0.387 nan 8.280 nan 0.000 0.528 74 G N 3.126 111.919 108.800 -0.011 0.000 2.201 74 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.212 74 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.212 74 G C -0.496 174.239 174.900 -0.275 0.000 0.994 74 G CA -0.123 44.801 45.100 -0.292 0.000 0.644 74 G HN 0.581 nan 8.290 nan 0.000 0.508 75 W N 0.691 122.098 121.300 0.178 0.000 3.017 75 W HA 0.760 5.420 4.660 -0.000 0.000 0.341 75 W C 0.634 177.353 176.519 0.333 0.000 1.180 75 W CA -0.258 57.251 57.345 0.272 0.000 1.097 75 W CB 0.801 30.444 29.460 0.305 0.000 1.468 75 W HN 0.522 nan 8.180 nan 0.000 0.584 76 S N 0.806 116.913 115.700 0.679 0.000 2.730 76 S HA 0.687 5.157 4.470 -0.000 0.000 0.284 76 S C 0.055 174.943 174.600 0.479 0.000 1.153 76 S CA -0.879 57.635 58.200 0.522 0.000 0.995 76 S CB 1.221 64.797 63.200 0.627 0.000 1.058 76 S HN 0.331 nan 8.310 nan 0.000 0.552 77 R N 0.076 120.723 120.500 0.246 0.000 2.541 77 R HA 0.456 4.796 4.340 -0.000 0.000 0.263 77 R C 0.894 177.111 176.300 -0.139 0.000 1.112 77 R CA -0.220 55.895 56.100 0.026 0.000 1.170 77 R CB -0.374 29.889 30.300 -0.063 0.000 1.167 77 R HN 0.948 nan 8.270 nan 0.000 0.582 78 G N 1.188 109.755 108.800 -0.388 0.000 2.202 78 G HA2 0.049 4.009 3.960 -0.000 0.000 0.251 78 G HA3 0.049 4.009 3.960 -0.000 0.000 0.251 78 G C 0.384 175.146 174.900 -0.231 0.000 1.219 78 G CA -0.267 44.517 45.100 -0.527 0.000 0.943 78 G HN 0.416 nan 8.290 nan 0.000 0.465 79 I N 2.936 123.376 120.570 -0.218 0.000 2.598 79 I HA -0.014 4.156 4.170 -0.000 0.000 0.284 79 I C 0.520 176.565 176.117 -0.120 0.000 1.140 79 I CA -0.183 61.047 61.300 -0.117 0.000 1.420 79 I CB 0.275 38.164 38.000 -0.184 0.000 1.387 79 I HN 0.589 nan 8.210 nan 0.000 0.553 80 N N 8.296 126.954 118.700 -0.069 0.000 2.400 80 N HA 0.423 5.163 4.740 -0.000 0.000 0.288 80 N C -1.024 174.440 175.510 -0.076 0.000 1.024 80 N CA -0.651 52.355 53.050 -0.074 0.000 0.894 80 N CB 1.883 40.341 38.487 -0.050 0.000 1.173 80 N HN 0.434 nan 8.380 nan 0.000 0.487 81 L N 0.908 122.072 121.223 -0.097 0.000 2.399 81 L HA 0.535 4.875 4.340 -0.000 0.000 0.265 81 L C 1.122 177.942 176.870 -0.083 0.000 1.089 81 L CA -1.214 53.568 54.840 -0.098 0.000 0.802 81 L CB 0.843 42.830 42.059 -0.120 0.000 1.180 81 L HN 0.616 nan 8.230 nan 0.000 0.454 82 A N 0.359 123.131 122.820 -0.080 0.000 2.466 82 A HA 0.267 4.587 4.320 -0.000 0.000 0.238 82 A C 1.046 178.587 177.584 -0.072 0.000 1.074 82 A CA 0.291 52.284 52.037 -0.074 0.000 0.774 82 A CB 0.141 19.098 19.000 -0.073 0.000 1.015 82 A HN 0.899 nan 8.150 nan 0.000 0.498 83 T N -1.679 112.836 114.554 -0.065 0.000 3.065 83 T HA 0.362 4.712 4.350 -0.000 0.000 0.252 83 T C 0.590 175.257 174.700 -0.055 0.000 1.099 83 T CA 0.684 62.747 62.100 -0.061 0.000 1.063 83 T CB -0.537 68.298 68.868 -0.055 0.000 0.948 83 T HN 1.788 nan 8.240 nan 0.000 0.506 84 S N -0.160 115.508 115.700 -0.053 0.000 2.636 84 S HA 0.326 4.796 4.470 -0.000 0.000 0.266 84 S C -0.094 174.478 174.600 -0.048 0.000 1.147 84 S CA -0.185 57.987 58.200 -0.047 0.000 0.815 84 S CB 0.965 64.140 63.200 -0.041 0.000 1.119 84 S HN -0.013 nan 8.310 nan 0.000 0.470 85 D N 0.601 120.976 120.400 -0.042 0.000 2.263 85 D HA -0.049 4.591 4.640 -0.000 0.000 0.208 85 D C 1.532 177.806 176.300 -0.043 0.000 0.971 85 D CA 2.178 56.154 54.000 -0.041 0.000 0.867 85 D CB 0.024 40.804 40.800 -0.033 0.000 0.929 85 D HN 0.721 nan 8.370 nan 0.000 0.492 86 T N -3.741 110.788 114.554 -0.042 0.000 3.044 86 T HA 0.211 4.561 4.350 -0.000 0.000 0.260 86 T C 0.242 174.912 174.700 -0.050 0.000 1.019 86 T CA -0.476 61.597 62.100 -0.043 0.000 0.921 86 T CB 0.388 69.235 68.868 -0.035 0.000 1.053 86 T HN -0.137 nan 8.240 nan 0.000 0.533 87 E N 2.349 122.516 120.200 -0.055 0.000 2.437 87 E HA 0.357 4.707 4.350 -0.000 0.000 0.238 87 E C -1.559 174.997 176.600 -0.072 0.000 0.969 87 E CA -0.231 56.134 56.400 -0.059 0.000 0.759 87 E CB 1.335 31.005 29.700 -0.050 0.000 1.283 87 E HN 0.313 nan 8.360 nan 0.000 0.416 88 D N 0.947 121.292 120.400 -0.092 0.000 2.446 88 D HA 0.218 4.858 4.640 -0.000 0.000 0.251 88 D C -1.053 175.162 176.300 -0.141 0.000 1.137 88 D CA -0.510 53.422 54.000 -0.113 0.000 0.890 88 D CB 0.710 41.433 40.800 -0.129 0.000 1.071 88 D HN -0.118 nan 8.370 nan 0.000 0.528 89 S N 5.342 120.980 115.700 -0.104 0.000 2.269 89 S HA 0.374 4.844 4.470 -0.000 0.000 0.194 89 S C -2.437 172.132 174.600 -0.053 0.000 1.547 89 S CA -1.010 57.136 58.200 -0.089 0.000 1.186 89 S CB 1.195 64.362 63.200 -0.056 0.000 1.069 89 S HN 0.428 nan 8.310 nan 0.000 0.473 90 P HA 0.215 nan 4.420 nan 0.000 0.276 90 P C 0.383 177.720 177.300 0.063 0.000 1.230 90 P CA -0.084 63.029 63.100 0.023 0.000 0.776 90 P CB 0.615 32.355 31.700 0.067 0.000 0.888 91 G N 2.671 111.506 108.800 0.059 0.000 2.441 91 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.243 91 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.243 91 G C 1.012 175.972 174.900 0.099 0.000 1.281 91 G CA -0.385 44.755 45.100 0.065 0.000 0.854 91 G HN 0.404 nan 8.290 nan 0.000 0.560 92 N N 1.395 120.151 118.700 0.094 0.000 2.094 92 N HA -0.162 4.578 4.740 -0.000 0.000 0.191 92 N C 1.952 177.527 175.510 0.107 0.000 1.023 92 N CA 1.565 54.675 53.050 0.101 0.000 0.857 92 N CB -0.127 38.408 38.487 0.078 0.000 1.013 92 N HN 0.721 nan 8.380 nan 0.000 0.426 93 N N -0.165 118.596 118.700 0.102 0.000 2.515 93 N HA -0.043 4.697 4.740 -0.000 0.000 0.191 93 N C 0.680 176.284 175.510 0.156 0.000 1.182 93 N CA 0.799 53.922 53.050 0.121 0.000 0.879 93 N CB -0.653 37.896 38.487 0.103 0.000 0.984 93 N HN 0.282 nan 8.380 nan 0.000 0.453 94 T N -3.318 111.336 114.554 0.166 0.000 3.044 94 T HA 0.315 4.665 4.350 -0.000 0.000 0.260 94 T C 0.211 175.094 174.700 0.306 0.000 1.019 94 T CA -0.461 61.784 62.100 0.241 0.000 0.921 94 T CB -0.164 68.810 68.868 0.177 0.000 1.053 94 T HN 0.061 nan 8.240 nan 0.000 0.533 95 L N 2.296 123.632 121.223 0.188 0.000 2.294 95 L HA 0.517 4.857 4.340 -0.000 0.000 0.283 95 L C -2.772 174.091 176.870 -0.013 0.000 1.015 95 L CA -2.529 52.373 54.840 0.103 0.000 0.831 95 L CB 1.690 43.816 42.059 0.113 0.000 1.217 95 L HN -0.123 nan 8.230 nan 0.000 0.420 96 P HA 0.134 nan 4.420 nan 0.000 0.271 96 P C -0.484 176.728 177.300 -0.147 0.000 1.216 96 P CA -0.074 62.881 63.100 -0.242 0.000 0.771 96 P CB 0.959 32.324 31.700 -0.559 0.000 0.864 97 T N -0.920 113.606 114.554 -0.046 0.000 2.926 97 T HA 0.480 4.830 4.350 -0.000 0.000 0.289 97 T C -0.834 173.914 174.700 0.080 0.000 1.054 97 T CA -0.947 61.190 62.100 0.061 0.000 1.015 97 T CB 0.587 69.545 68.868 0.149 0.000 1.167 97 T HN 0.156 nan 8.240 nan 0.000 0.526 98 W N 1.349 122.717 121.300 0.114 0.000 2.181 98 W HA 0.463 5.123 4.660 -0.000 0.000 0.335 98 W C 0.562 177.137 176.519 0.092 0.000 1.310 98 W CA 0.063 57.468 57.345 0.099 0.000 1.226 98 W CB 0.536 30.039 29.460 0.071 0.000 1.155 98 W HN 0.565 nan 8.180 nan 0.000 0.565 99 S N 3.762 119.675 115.700 0.354 0.000 2.541 99 S HA 0.717 5.187 4.470 -0.000 0.000 0.283 99 S C -0.357 174.387 174.600 0.240 0.000 1.196 99 S CA -0.773 57.575 58.200 0.247 0.000 1.062 99 S CB 0.879 64.203 63.200 0.207 0.000 1.009 99 S HN 0.382 nan 8.310 nan 0.000 0.502 100 M N 1.426 121.110 119.600 0.139 0.000 2.520 100 M HA 0.912 5.392 4.480 -0.000 0.000 0.280 100 M C -1.556 174.742 176.300 -0.004 0.000 1.232 100 M CA -0.808 54.533 55.300 0.068 0.000 0.892 100 M CB 1.319 33.950 32.600 0.051 0.000 1.728 100 M HN 0.527 nan 8.290 nan 0.000 0.475 101 A N 1.638 124.412 122.820 -0.076 0.000 2.520 101 A HA 0.820 5.140 4.320 -0.000 0.000 0.298 101 A C -1.738 175.702 177.584 -0.240 0.000 1.051 101 A CA -0.815 51.133 52.037 -0.149 0.000 0.690 101 A CB 1.677 20.560 19.000 -0.195 0.000 1.281 101 A HN 0.998 nan 8.150 nan 0.000 0.402 102 K N 2.812 123.028 120.400 -0.307 0.000 2.339 102 K HA 0.700 5.020 4.320 -0.000 0.000 0.264 102 K C -1.561 174.816 176.600 -0.372 0.000 0.986 102 K CA -0.406 55.562 56.287 -0.532 0.000 0.866 102 K CB 0.671 32.799 32.500 -0.621 0.000 1.103 102 K HN 0.678 nan 8.250 nan 0.000 0.441 103 L N 3.586 124.592 121.223 -0.363 0.000 2.329 103 L HA 0.368 4.708 4.340 -0.000 0.000 0.279 103 L C -0.087 176.637 176.870 -0.243 0.000 1.014 103 L CA -1.241 53.439 54.840 -0.267 0.000 0.814 103 L CB 1.816 43.724 42.059 -0.251 0.000 1.257 103 L HN 0.531 nan 8.230 nan 0.000 0.424 104 Q N 3.201 122.887 119.800 -0.190 0.000 2.288 104 Q HA 0.548 4.888 4.340 -0.000 0.000 0.254 104 Q C -0.657 175.239 176.000 -0.173 0.000 0.932 104 Q CA -0.147 55.563 55.803 -0.155 0.000 0.902 104 Q CB 2.019 30.691 28.738 -0.109 0.000 1.203 104 Q HN 0.478 nan 8.270 nan 0.000 0.415 105 L N 3.711 124.833 121.223 -0.168 0.000 2.334 105 L HA 0.508 4.848 4.340 -0.000 0.000 0.272 105 L C -1.896 174.929 176.870 -0.074 0.000 1.020 105 L CA -2.140 52.538 54.840 -0.270 0.000 0.812 105 L CB 1.298 43.063 42.059 -0.490 0.000 1.264 105 L HN 0.412 nan 8.230 nan 0.000 0.439 106 P HA 0.042 nan 4.420 nan 0.000 0.266 106 P C -0.437 177.048 177.300 0.308 0.000 1.195 106 P CA -0.039 63.148 63.100 0.146 0.000 0.768 106 P CB 0.603 32.408 31.700 0.175 0.000 0.838 107 M N 1.989 121.687 119.600 0.164 0.000 2.228 107 M HA 0.017 4.497 4.480 -0.000 0.000 0.303 107 M C 1.290 177.636 176.300 0.076 0.000 1.099 107 M CA 0.853 56.223 55.300 0.117 0.000 1.171 107 M CB 0.095 32.727 32.600 0.054 0.000 1.412 107 M HN 0.361 nan 8.290 nan 0.000 0.447 108 L N -0.312 120.906 121.223 -0.008 0.000 2.769 108 L HA 0.215 4.555 4.340 -0.000 0.000 0.175 108 L C 0.235 177.046 176.870 -0.099 0.000 1.099 108 L CA -0.156 54.611 54.840 -0.123 0.000 0.876 108 L CB -0.100 41.802 42.059 -0.261 0.000 1.498 108 L HN 0.586 nan 8.230 nan 0.000 0.499 109 N N 1.343 120.002 118.700 -0.069 0.000 2.455 109 N HA 0.147 4.887 4.740 -0.000 0.000 0.280 109 N C 0.073 175.575 175.510 -0.014 0.000 1.055 109 N CA -0.136 52.890 53.050 -0.040 0.000 0.961 109 N CB 2.221 40.689 38.487 -0.031 0.000 1.121 109 N HN 0.191 nan 8.380 nan 0.000 0.476 110 E N 0.573 120.771 120.200 -0.004 0.000 2.094 110 E HA -0.057 4.293 4.350 -0.000 0.000 0.193 110 E C -0.217 176.387 176.600 0.007 0.000 0.950 110 E CA 0.727 57.128 56.400 0.003 0.000 0.842 110 E CB -0.120 29.583 29.700 0.006 0.000 0.816 110 E HN 0.543 nan 8.360 nan 0.000 0.465 111 D N 1.083 121.490 120.400 0.013 0.000 2.393 111 D HA 0.097 4.737 4.640 -0.000 0.000 0.232 111 D C 0.924 177.234 176.300 0.017 0.000 1.192 111 D CA 0.012 54.022 54.000 0.016 0.000 0.882 111 D CB 0.334 41.147 40.800 0.020 0.000 1.038 111 D HN -0.047 nan 8.370 nan 0.000 0.499 112 L N 2.393 123.623 121.223 0.012 0.000 2.313 112 L HA -0.019 4.321 4.340 -0.000 0.000 0.214 112 L C 1.946 178.825 176.870 0.015 0.000 1.119 112 L CA 0.954 55.801 54.840 0.012 0.000 0.809 112 L CB -0.455 41.609 42.059 0.008 0.000 0.933 112 L HN 0.474 nan 8.230 nan 0.000 0.449 113 T N -3.987 110.575 114.554 0.013 0.000 3.272 113 T HA 0.069 4.419 4.350 -0.000 0.000 0.250 113 T C 0.531 175.239 174.700 0.014 0.000 1.082 113 T CA -0.429 61.678 62.100 0.012 0.000 0.968 113 T CB -0.851 68.022 68.868 0.008 0.000 1.015 113 T HN 0.166 nan 8.240 nan 0.000 0.563 114 C N 2.028 121.342 119.300 0.022 0.000 2.539 114 C HA 0.276 4.736 4.460 -0.000 0.000 0.392 114 C C 2.079 177.085 174.990 0.026 0.000 1.269 114 C CA -0.137 58.896 59.018 0.025 0.000 2.250 114 C CB 0.378 28.143 27.740 0.042 0.000 2.584 114 C HN 0.720 nan 8.230 nan 0.000 0.589 115 D N 1.276 121.684 120.400 0.014 0.000 2.149 115 D HA -0.073 4.567 4.640 -0.000 0.000 0.198 115 D C 0.480 176.795 176.300 0.024 0.000 0.990 115 D CA 1.482 55.487 54.000 0.009 0.000 0.839 115 D CB 0.264 41.058 40.800 -0.009 0.000 0.948 115 D HN 0.690 nan 8.370 nan 0.000 0.460 116 T N 0.004 114.582 114.554 0.040 0.000 2.824 116 T HA 0.597 4.947 4.350 -0.000 0.000 0.282 116 T C -0.351 174.468 174.700 0.200 0.000 0.993 116 T CA -0.726 61.431 62.100 0.095 0.000 0.967 116 T CB 1.808 70.689 68.868 0.022 0.000 0.960 116 T HN -0.042 nan 8.240 nan 0.000 0.441 117 L N 1.644 122.998 121.223 0.219 0.000 2.257 117 L HA 0.600 4.940 4.340 -0.000 0.000 0.257 117 L C -0.101 176.819 176.870 0.084 0.000 1.033 117 L CA -1.261 53.675 54.840 0.159 0.000 0.835 117 L CB 1.732 43.823 42.059 0.053 0.000 1.398 117 L HN 0.429 nan 8.230 nan 0.000 0.429 118 Q N 0.769 120.474 119.800 -0.158 0.000 2.257 118 Q HA 0.732 5.072 4.340 -0.000 0.000 0.262 118 Q C -1.248 174.570 176.000 -0.304 0.000 0.997 118 Q CA -0.533 55.022 55.803 -0.413 0.000 0.873 118 Q CB 2.810 31.149 28.738 -0.664 0.000 1.312 118 Q HN 0.456 nan 8.270 nan 0.000 0.450 119 M N 0.692 120.090 119.600 -0.337 0.000 2.470 119 M HA 0.331 4.811 4.480 -0.000 0.000 0.285 119 M C -1.820 174.327 176.300 -0.254 0.000 1.213 119 M CA -0.518 54.648 55.300 -0.222 0.000 0.901 119 M CB 2.324 34.878 32.600 -0.077 0.000 1.718 119 M HN 0.604 nan 8.290 nan 0.000 0.469 120 W N 1.940 123.202 121.300 -0.064 0.000 2.238 120 W HA 0.304 4.964 4.660 -0.000 0.000 0.321 120 W C 0.236 176.735 176.519 -0.034 0.000 1.293 120 W CA 0.158 57.470 57.345 -0.055 0.000 1.204 120 W CB 0.503 29.936 29.460 -0.046 0.000 1.167 120 W HN 0.439 nan 8.180 nan 0.000 0.553 121 E N 2.549 122.929 120.200 0.299 0.000 2.224 121 E HA 0.544 4.894 4.350 -0.000 0.000 0.265 121 E C -1.030 175.670 176.600 0.166 0.000 0.878 121 E CA -0.864 55.637 56.400 0.170 0.000 0.759 121 E CB 1.284 31.042 29.700 0.098 0.000 1.164 121 E HN 0.475 nan 8.360 nan 0.000 0.414 122 A N 4.231 127.123 122.820 0.121 0.000 2.396 122 A HA 0.266 4.586 4.320 -0.000 0.000 0.279 122 A C 0.710 178.351 177.584 0.094 0.000 1.165 122 A CA -0.378 51.716 52.037 0.096 0.000 0.824 122 A CB 0.641 19.694 19.000 0.088 0.000 1.100 122 A HN 0.541 nan 8.150 nan 0.000 0.516 123 V N 2.450 122.416 119.914 0.088 0.000 2.426 123 V HA 0.075 4.195 4.120 -0.000 0.000 0.242 123 V C 1.197 177.341 176.094 0.082 0.000 1.036 123 V CA 1.826 64.174 62.300 0.080 0.000 1.044 123 V CB -0.693 31.174 31.823 0.072 0.000 0.688 123 V HN 1.093 nan 8.190 nan 0.000 0.462 124 S N -1.755 113.993 115.700 0.079 0.000 2.636 124 S HA 0.693 5.163 4.470 -0.000 0.000 0.268 124 S C -1.379 173.268 174.600 0.079 0.000 1.159 124 S CA -0.358 57.891 58.200 0.081 0.000 0.815 124 S CB 2.185 65.419 63.200 0.056 0.000 1.130 124 S HN 0.378 nan 8.310 nan 0.000 0.471 125 V N 0.380 120.338 119.914 0.074 0.000 2.851 125 V HA 0.638 4.758 4.120 -0.000 0.000 0.307 125 V C -1.823 174.265 176.094 -0.010 0.000 1.129 125 V CA -0.607 61.729 62.300 0.060 0.000 0.932 125 V CB 2.034 33.948 31.823 0.153 0.000 1.024 125 V HN 0.984 nan 8.190 nan 0.000 0.426 126 K N 3.533 123.916 120.400 -0.028 0.000 2.281 126 K HA 0.581 4.901 4.320 -0.000 0.000 0.272 126 K C -0.670 175.853 176.600 -0.128 0.000 1.048 126 K CA -0.209 56.049 56.287 -0.049 0.000 0.898 126 K CB 1.648 34.169 32.500 0.035 0.000 1.128 126 K HN 0.761 nan 8.250 nan 0.000 0.460 127 T N 2.132 116.513 114.554 -0.289 0.000 2.887 127 T HA 0.340 4.690 4.350 -0.000 0.000 0.288 127 T C -1.604 172.879 174.700 -0.361 0.000 1.021 127 T CA -0.591 61.203 62.100 -0.510 0.000 1.000 127 T CB 1.288 69.499 68.868 -1.096 0.000 1.034 127 T HN 0.674 nan 8.240 nan 0.000 0.467 128 E N 2.627 122.664 120.200 -0.270 0.000 2.335 128 E HA 0.505 4.855 4.350 -0.000 0.000 0.280 128 E C -1.703 174.805 176.600 -0.154 0.000 0.918 128 E CA -0.726 55.581 56.400 -0.156 0.000 0.765 128 E CB 1.936 31.615 29.700 -0.035 0.000 1.218 128 E HN 0.444 nan 8.360 nan 0.000 0.425 129 V N 3.987 123.810 119.914 -0.151 0.000 2.385 129 V HA 0.264 4.384 4.120 -0.000 0.000 0.269 129 V C -0.049 175.934 176.094 -0.185 0.000 1.043 129 V CA -0.535 61.682 62.300 -0.138 0.000 0.906 129 V CB 1.168 32.915 31.823 -0.126 0.000 0.995 129 V HN 0.450 nan 8.190 nan 0.000 0.467 130 V N 4.185 123.990 119.914 -0.182 0.000 2.481 130 V HA 0.790 4.910 4.120 -0.000 0.000 0.286 130 V C 1.090 177.022 176.094 -0.269 0.000 1.042 130 V CA 0.665 62.805 62.300 -0.267 0.000 0.928 130 V CB 0.963 32.659 31.823 -0.211 0.000 0.986 130 V HN 1.137 nan 8.190 nan 0.000 0.462 131 G N 3.316 111.906 108.800 -0.351 0.000 2.168 131 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.197 131 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.197 131 G C 1.034 175.791 174.900 -0.238 0.000 0.997 131 G CA 0.663 45.603 45.100 -0.267 0.000 0.658 131 G HN 1.072 nan 8.290 nan 0.000 0.513 132 S N -0.082 115.444 115.700 -0.291 0.000 2.419 132 S HA 0.071 4.541 4.470 -0.000 0.000 0.235 132 S C 2.476 177.017 174.600 -0.098 0.000 1.019 132 S CA 1.756 59.860 58.200 -0.160 0.000 0.982 132 S CB -0.668 62.474 63.200 -0.097 0.000 0.789 132 S HN 1.589 nan 8.310 nan 0.000 0.490 133 G N 1.858 110.579 108.800 -0.131 0.000 2.470 133 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.220 133 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.220 133 G C 1.654 176.534 174.900 -0.033 0.000 1.121 133 G CA 1.085 46.156 45.100 -0.049 0.000 0.766 133 G HN 0.809 nan 8.290 nan 0.000 0.553 134 S N 0.404 116.070 115.700 -0.057 0.000 2.447 134 S HA 0.065 4.535 4.470 -0.000 0.000 0.233 134 S C 2.123 176.723 174.600 -0.000 0.000 1.006 134 S CA 0.511 58.696 58.200 -0.025 0.000 0.957 134 S CB -0.281 62.895 63.200 -0.040 0.000 0.773 134 S HN 0.306 nan 8.310 nan 0.000 0.507 135 L N 0.540 121.758 121.223 -0.008 0.000 2.551 135 L HA 0.165 4.505 4.340 -0.000 0.000 0.228 135 L C 1.808 178.690 176.870 0.020 0.000 1.153 135 L CA 0.453 55.304 54.840 0.018 0.000 0.851 135 L CB -0.561 41.504 42.059 0.010 0.000 0.959 135 L HN 0.336 nan 8.230 nan 0.000 0.451 136 L N -0.488 120.744 121.223 0.015 0.000 2.610 136 L HA -0.032 4.308 4.340 -0.000 0.000 0.232 136 L C 0.696 177.571 176.870 0.009 0.000 1.149 136 L CA 0.018 54.870 54.840 0.021 0.000 0.872 136 L CB -0.362 41.716 42.059 0.032 0.000 0.992 136 L HN 0.166 nan 8.230 nan 0.000 0.447 137 D N 0.972 121.355 120.400 -0.029 0.000 2.359 137 D HA 0.079 4.719 4.640 -0.000 0.000 0.250 137 D C 0.591 176.773 176.300 -0.197 0.000 1.264 137 D CA 0.009 53.907 54.000 -0.170 0.000 0.911 137 D CB 1.134 41.807 40.800 -0.212 0.000 1.056 137 D HN 0.018 nan 8.370 nan 0.000 0.499 138 V N 2.098 121.921 119.914 -0.152 0.000 2.988 138 V HA 0.321 4.441 4.120 -0.000 0.000 0.356 138 V C 0.308 176.384 176.094 -0.029 0.000 1.380 138 V CA -0.153 62.105 62.300 -0.071 0.000 1.184 138 V CB -0.737 31.087 31.823 0.000 0.000 1.204 138 V HN 0.569 nan 8.190 nan 0.000 0.530 139 H N -1.285 117.808 119.070 0.038 0.000 2.592 139 H HA 0.702 5.258 4.556 -0.000 0.000 0.279 139 H C 0.962 176.321 175.328 0.053 0.000 1.089 139 H CA 0.074 56.146 56.048 0.039 0.000 1.150 139 H CB 0.024 29.804 29.762 0.030 0.000 1.575 139 H HN 0.410 nan 8.280 nan 0.000 0.547 140 G N -0.018 108.766 108.800 -0.027 0.000 2.485 140 G HA2 0.118 4.078 3.960 -0.000 0.000 0.260 140 G HA3 0.118 4.078 3.960 -0.000 0.000 0.260 140 G C -0.561 174.443 174.900 0.174 0.000 1.459 140 G CA -0.583 44.557 45.100 0.067 0.000 1.060 140 G HN 0.324 nan 8.290 nan 0.000 0.546 141 F N 0.931 120.850 119.950 -0.051 0.000 2.772 141 F HA 0.387 4.914 4.527 -0.000 0.000 0.302 141 F C 0.729 176.494 175.800 -0.058 0.000 1.136 141 F CA -1.250 56.722 58.000 -0.046 0.000 1.322 141 F CB -0.409 38.562 39.000 -0.048 0.000 0.967 141 F HN 0.086 nan 8.300 nan 0.000 0.513 142 N N 1.185 119.847 118.700 -0.065 0.000 2.294 142 N HA 0.008 4.748 4.740 -0.000 0.000 0.248 142 N C -0.050 175.346 175.510 -0.190 0.000 1.300 142 N CA -0.272 52.708 53.050 -0.117 0.000 0.925 142 N CB 0.286 38.729 38.487 -0.073 0.000 1.188 142 N HN 0.143 nan 8.380 nan 0.000 0.512 143 K N 1.933 122.238 120.400 -0.158 0.000 2.472 143 K HA 0.030 4.350 4.320 -0.000 0.000 0.280 143 K C -2.166 174.359 176.600 -0.126 0.000 1.028 143 K CA -0.826 55.367 56.287 -0.156 0.000 1.045 143 K CB 0.150 32.581 32.500 -0.116 0.000 0.902 143 K HN 0.324 nan 8.250 nan 0.000 0.478 144 P HA -0.001 nan 4.420 nan 0.000 0.274 144 P C 0.338 177.604 177.300 -0.057 0.000 1.237 144 P CA -0.256 62.791 63.100 -0.089 0.000 0.793 144 P CB 1.029 32.672 31.700 -0.096 0.000 0.977 145 T N -2.761 111.773 114.554 -0.035 0.000 2.915 145 T HA -0.114 4.236 4.350 -0.000 0.000 0.269 145 T C 0.596 175.284 174.700 -0.020 0.000 1.071 145 T CA 1.009 63.097 62.100 -0.021 0.000 1.132 145 T CB -0.607 68.256 68.868 -0.008 0.000 0.878 145 T HN 0.376 nan 8.240 nan 0.000 0.479 146 D N 2.104 122.489 120.400 -0.024 0.000 2.472 146 D HA 0.247 4.887 4.640 -0.000 0.000 0.234 146 D C 1.217 177.497 176.300 -0.032 0.000 1.088 146 D CA -0.287 53.700 54.000 -0.022 0.000 0.882 146 D CB 1.299 42.090 40.800 -0.015 0.000 1.037 146 D HN 0.272 nan 8.370 nan 0.000 0.520 147 T N -0.329 114.205 114.554 -0.034 0.000 3.067 147 T HA -0.032 4.318 4.350 -0.000 0.000 0.261 147 T C 1.867 176.546 174.700 -0.035 0.000 1.110 147 T CA 0.342 62.417 62.100 -0.043 0.000 1.113 147 T CB -0.016 68.826 68.868 -0.042 0.000 0.917 147 T HN 0.156 nan 8.240 nan 0.000 0.499 148 V N 2.679 122.578 119.914 -0.025 0.000 2.427 148 V HA -0.059 4.061 4.120 -0.000 0.000 0.248 148 V C 1.991 178.073 176.094 -0.020 0.000 1.051 148 V CA 1.515 63.803 62.300 -0.020 0.000 1.048 148 V CB -0.462 31.353 31.823 -0.013 0.000 0.666 148 V HN 0.592 nan 8.190 nan 0.000 0.456 149 N N -1.702 116.986 118.700 -0.020 0.000 2.171 149 N HA 0.052 4.792 4.740 -0.000 0.000 0.212 149 N C 0.151 175.648 175.510 -0.022 0.000 1.184 149 N CA 0.739 53.778 53.050 -0.017 0.000 0.888 149 N CB 1.018 39.499 38.487 -0.011 0.000 1.038 149 N HN 0.454 nan 8.380 nan 0.000 0.517 150 T N 1.255 115.788 114.554 -0.034 0.000 3.860 150 T HA -0.123 4.227 4.350 -0.000 0.000 0.378 150 T C -0.159 174.522 174.700 -0.033 0.000 0.761 150 T CA 0.915 62.986 62.100 -0.049 0.000 2.004 150 T CB -0.956 67.881 68.868 -0.053 0.000 1.778 150 T HN 0.213 nan 8.240 nan 0.000 0.801 151 K N -0.624 119.760 120.400 -0.027 0.000 2.250 151 K HA 0.864 5.184 4.320 -0.000 0.000 0.261 151 K C 1.022 177.615 176.600 -0.012 0.000 1.047 151 K CA -0.156 56.123 56.287 -0.012 0.000 0.884 151 K CB 1.271 33.768 32.500 -0.005 0.000 1.476 151 K HN 0.678 nan 8.250 nan 0.000 0.445 152 G N 0.526 109.325 108.800 -0.000 0.000 2.603 152 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.245 152 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.245 152 G C -0.440 174.466 174.900 0.011 0.000 1.195 152 G CA -0.043 45.059 45.100 0.003 0.000 0.953 152 G HN 0.751 nan 8.290 nan 0.000 0.566 153 I N -2.096 118.478 120.570 0.007 0.000 3.108 153 I HA 0.813 4.983 4.170 -0.000 0.000 0.312 153 I C 0.341 176.457 176.117 -0.001 0.000 1.095 153 I CA -0.489 60.821 61.300 0.016 0.000 1.000 153 I CB 2.142 40.155 38.000 0.022 0.000 1.229 153 I HN 0.766 nan 8.210 nan 0.000 0.454 154 S N 1.599 117.301 115.700 0.002 0.000 2.455 154 S HA 0.212 4.682 4.470 -0.000 0.000 0.278 154 S C 0.135 174.723 174.600 -0.020 0.000 1.216 154 S CA -0.288 57.900 58.200 -0.021 0.000 1.055 154 S CB -0.296 62.895 63.200 -0.015 0.000 0.939 154 S HN 0.658 nan 8.310 nan 0.000 0.494 155 T N 8.864 123.402 114.554 -0.027 0.000 2.822 155 T HA 0.148 4.498 4.350 -0.000 0.000 0.288 155 T C -1.987 172.720 174.700 0.011 0.000 0.991 155 T CA -0.440 61.654 62.100 -0.009 0.000 1.176 155 T CB 0.194 69.050 68.868 -0.020 0.000 0.951 155 T HN 0.594 nan 8.240 nan 0.000 0.526 156 P HA 0.204 nan 4.420 nan 0.000 0.276 156 P C -0.184 177.165 177.300 0.083 0.000 1.261 156 P CA -0.580 62.551 63.100 0.052 0.000 0.800 156 P CB 0.570 32.295 31.700 0.041 0.000 1.066 157 V N 1.619 121.604 119.914 0.119 0.000 2.617 157 V HA -0.037 4.083 4.120 -0.000 0.000 0.304 157 V C 0.860 177.014 176.094 0.099 0.000 1.040 157 V CA 1.176 63.563 62.300 0.144 0.000 1.149 157 V CB -1.030 30.879 31.823 0.143 0.000 0.914 157 V HN 0.591 nan 8.190 nan 0.000 0.487 158 E N 2.446 122.720 120.200 0.123 0.000 2.445 158 E HA 0.751 5.101 4.350 -0.000 0.000 0.279 158 E C 0.097 176.775 176.600 0.132 0.000 1.018 158 E CA -0.300 56.162 56.400 0.105 0.000 0.816 158 E CB 2.299 32.070 29.700 0.119 0.000 1.356 158 E HN 0.949 nan 8.360 nan 0.000 0.462 159 G N 0.378 109.230 108.800 0.087 0.000 2.378 159 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.198 159 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.198 159 G C -0.761 174.022 174.900 -0.196 0.000 1.223 159 G CA -0.522 44.615 45.100 0.062 0.000 1.088 159 G HN 0.430 nan 8.290 nan 0.000 0.530 160 S N 0.920 116.346 115.700 -0.456 0.000 2.537 160 S HA 0.482 4.952 4.470 -0.000 0.000 0.286 160 S C 0.219 174.663 174.600 -0.259 0.000 1.299 160 S CA 0.371 58.401 58.200 -0.284 0.000 1.067 160 S CB 0.940 64.113 63.200 -0.046 0.000 0.864 160 S HN 0.608 nan 8.310 nan 0.000 0.494 161 Q N 1.368 121.055 119.800 -0.189 0.000 2.394 161 Q HA 0.608 4.948 4.340 -0.000 0.000 0.273 161 Q C -1.617 174.353 176.000 -0.050 0.000 1.089 161 Q CA -0.721 54.995 55.803 -0.145 0.000 0.812 161 Q CB 2.258 30.955 28.738 -0.069 0.000 1.353 161 Q HN 0.689 nan 8.270 nan 0.000 0.438 162 Y N 1.477 121.550 120.300 -0.378 0.000 2.358 162 Y HA 0.324 4.874 4.550 -0.000 0.000 0.324 162 Y C -1.728 173.894 175.900 -0.464 0.000 1.123 162 Y CA -0.556 57.405 58.100 -0.232 0.000 1.067 162 Y CB 1.266 39.651 38.460 -0.125 0.000 1.230 162 Y HN 0.670 nan 8.280 nan 0.000 0.429 163 H N 5.658 124.585 119.070 -0.238 0.000 2.823 163 H HA 0.732 5.288 4.556 -0.000 0.000 0.332 163 H C -1.344 173.856 175.328 -0.213 0.000 0.980 163 H CA -0.686 55.256 56.048 -0.177 0.000 1.286 163 H CB 1.932 31.676 29.762 -0.031 0.000 1.541 163 H HN 0.427 nan 8.280 nan 0.000 0.521 164 V N 4.623 124.497 119.914 -0.067 0.000 2.808 164 V HA 0.417 4.537 4.120 -0.000 0.000 0.308 164 V C -0.735 175.578 176.094 0.365 0.000 1.099 164 V CA -1.041 61.303 62.300 0.072 0.000 0.920 164 V CB 2.038 33.816 31.823 -0.074 0.000 1.014 164 V HN 0.645 nan 8.190 nan 0.000 0.425 165 F N 1.682 121.823 119.950 0.319 0.000 2.613 165 F HA 1.038 5.565 4.527 -0.000 0.000 0.310 165 F C -0.431 175.669 175.800 0.499 0.000 1.085 165 F CA -1.040 57.202 58.000 0.404 0.000 0.945 165 F CB 1.845 40.996 39.000 0.251 0.000 1.298 165 F HN 0.776 nan 8.300 nan 0.000 0.455 166 A N 1.799 124.958 122.820 0.566 0.000 2.572 166 A HA 0.832 5.152 4.320 -0.000 0.000 0.295 166 A C -2.146 175.662 177.584 0.374 0.000 1.072 166 A CA -0.867 51.383 52.037 0.355 0.000 0.691 166 A CB 1.850 20.970 19.000 0.201 0.000 1.291 166 A HN 1.059 nan 8.150 nan 0.000 0.404 167 V N 0.731 120.817 119.914 0.287 0.000 2.623 167 V HA 0.858 4.978 4.120 -0.000 0.000 0.304 167 V C 0.411 176.583 176.094 0.129 0.000 1.054 167 V CA 0.337 62.760 62.300 0.205 0.000 0.882 167 V CB 1.682 33.663 31.823 0.263 0.000 1.002 167 V HN 1.715 nan 8.190 nan 0.000 0.424 168 G N 2.090 110.949 108.800 0.098 0.000 2.649 168 G HA2 0.547 4.507 3.960 -0.000 0.000 0.290 168 G HA3 0.547 4.507 3.960 -0.000 0.000 0.290 168 G C 0.382 175.351 174.900 0.114 0.000 1.426 168 G CA 0.128 45.272 45.100 0.072 0.000 0.794 168 G HN 0.900 nan 8.290 nan 0.000 0.483 169 G N -1.291 107.557 108.800 0.080 0.000 3.042 169 G HA2 0.424 4.384 3.960 -0.000 0.000 0.212 169 G HA3 0.424 4.384 3.960 -0.000 0.000 0.212 169 G C 0.342 175.309 174.900 0.111 0.000 1.166 169 G CA 0.309 45.481 45.100 0.120 0.000 0.767 169 G HN 0.542 nan 8.290 nan 0.000 0.546 170 E N -0.473 119.677 120.200 -0.084 0.000 2.433 170 E HA 0.328 4.678 4.350 -0.000 0.000 0.273 170 E C -2.901 173.165 176.600 -0.891 0.000 0.950 170 E CA -2.230 53.930 56.400 -0.401 0.000 0.796 170 E CB 2.169 31.717 29.700 -0.254 0.000 1.330 170 E HN -0.134 nan 8.360 nan 0.000 0.455 171 P HA 0.015 nan 4.420 nan 0.000 0.272 171 P C -0.741 176.220 177.300 -0.566 0.000 1.223 171 P CA -0.452 62.028 63.100 -1.034 0.000 0.784 171 P CB 0.395 31.644 31.700 -0.752 0.000 0.923 172 L N 3.191 124.128 121.223 -0.476 0.000 2.513 172 L HA 0.062 4.402 4.340 -0.000 0.000 0.272 172 L C -0.058 176.533 176.870 -0.465 0.000 1.187 172 L CA 0.688 55.271 54.840 -0.428 0.000 0.895 172 L CB -0.544 41.210 42.059 -0.508 0.000 1.147 172 L HN 0.273 nan 8.230 nan 0.000 0.483 173 D N 6.211 126.401 120.400 -0.350 0.000 2.348 173 D HA 0.277 4.917 4.640 -0.000 0.000 0.253 173 D C -0.329 175.780 176.300 -0.318 0.000 1.161 173 D CA 0.221 54.039 54.000 -0.302 0.000 0.876 173 D CB 1.011 41.699 40.800 -0.188 0.000 1.160 173 D HN 0.445 nan 8.370 nan 0.000 0.459 174 L N 1.880 122.916 121.223 -0.312 0.000 2.334 174 L HA 0.365 4.705 4.340 -0.000 0.000 0.273 174 L C -0.001 176.909 176.870 0.067 0.000 1.013 174 L CA -0.907 53.821 54.840 -0.186 0.000 0.816 174 L CB 1.628 43.486 42.059 -0.336 0.000 1.278 174 L HN 0.165 nan 8.230 nan 0.000 0.431 175 Q N 1.291 121.211 119.800 0.199 0.000 2.330 175 Q HA 0.568 4.908 4.340 -0.000 0.000 0.269 175 Q C -0.493 175.690 176.000 0.305 0.000 1.022 175 Q CA -0.369 55.580 55.803 0.243 0.000 0.796 175 Q CB 2.127 30.956 28.738 0.152 0.000 1.271 175 Q HN 0.690 nan 8.270 nan 0.000 0.450 176 G N 3.147 112.068 108.800 0.202 0.000 2.415 176 G HA2 0.583 4.543 3.960 -0.000 0.000 0.269 176 G HA3 0.583 4.543 3.960 -0.000 0.000 0.269 176 G C -1.364 173.503 174.900 -0.056 0.000 1.209 176 G CA -0.451 44.500 45.100 -0.249 0.000 0.835 176 G HN 0.722 nan 8.290 nan 0.000 0.534 177 L N 2.389 123.598 121.223 -0.022 0.000 2.676 177 L HA 0.546 4.886 4.340 -0.000 0.000 0.262 177 L C -0.599 176.321 176.870 0.083 0.000 0.932 177 L CA -0.881 54.001 54.840 0.070 0.000 0.932 177 L CB 1.936 44.052 42.059 0.095 0.000 1.355 177 L HN 0.623 nan 8.230 nan 0.000 0.421 178 V N 0.219 120.136 119.914 0.004 0.000 3.046 178 V HA 0.581 4.701 4.120 -0.000 0.000 0.316 178 V C 0.703 176.805 176.094 0.013 0.000 1.104 178 V CA -0.052 62.258 62.300 0.018 0.000 1.006 178 V CB 1.450 33.292 31.823 0.032 0.000 1.058 178 V HN 0.728 nan 8.190 nan 0.000 0.440 179 T N 0.670 115.237 114.554 0.023 0.000 2.812 179 T HA 0.019 4.369 4.350 -0.000 0.000 0.264 179 T C 0.230 174.929 174.700 -0.001 0.000 1.042 179 T CA 2.155 64.260 62.100 0.007 0.000 1.140 179 T CB -0.253 68.625 68.868 0.017 0.000 0.870 179 T HN 0.914 nan 8.240 nan 0.000 0.445 180 D N -0.726 119.675 120.400 0.000 0.000 2.602 180 D HA 0.527 5.167 4.640 -0.000 0.000 0.245 180 D C 0.352 176.641 176.300 -0.018 0.000 1.325 180 D CA -0.408 53.581 54.000 -0.019 0.000 0.952 180 D CB 1.349 42.125 40.800 -0.040 0.000 1.317 180 D HN 0.040 nan 8.370 nan 0.000 0.577 181 A N 3.887 126.700 122.820 -0.012 0.000 2.172 181 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 181 A C 1.713 179.285 177.584 -0.020 0.000 1.154 181 A CA 0.911 52.945 52.037 -0.005 0.000 0.701 181 A CB -0.112 18.886 19.000 -0.004 0.000 0.789 181 A HN 0.581 nan 8.150 nan 0.000 0.465 182 R N -0.550 119.924 120.500 -0.043 0.000 2.297 182 R HA 0.052 4.392 4.340 -0.000 0.000 0.197 182 R C -0.043 176.192 176.300 -0.108 0.000 0.943 182 R CA 0.261 56.325 56.100 -0.059 0.000 1.038 182 R CB -0.218 30.051 30.300 -0.052 0.000 0.957 182 R HN 0.298 nan 8.270 nan 0.000 0.484 183 T N 2.381 116.834 114.554 -0.169 0.000 2.908 183 T HA 0.002 4.352 4.350 -0.000 0.000 0.301 183 T C 0.217 174.686 174.700 -0.385 0.000 1.019 183 T CA 0.580 62.472 62.100 -0.347 0.000 1.152 183 T CB 0.572 69.084 68.868 -0.594 0.000 0.966 183 T HN 0.076 nan 8.240 nan 0.000 0.540 184 K N 3.796 123.998 120.400 -0.331 0.000 2.229 184 K HA 0.216 4.536 4.320 -0.000 0.000 0.247 184 K C -0.737 175.749 176.600 -0.191 0.000 1.117 184 K CA -0.333 55.837 56.287 -0.194 0.000 1.036 184 K CB 0.218 32.654 32.500 -0.106 0.000 1.654 184 K HN 0.509 nan 8.250 nan 0.000 0.405 185 Y N 1.466 121.763 120.300 -0.005 0.000 2.336 185 Y HA 0.051 4.601 4.550 -0.000 0.000 0.331 185 Y C 1.039 176.942 175.900 0.005 0.000 1.211 185 Y CA -0.412 57.689 58.100 0.001 0.000 1.346 185 Y CB 0.500 38.959 38.460 -0.001 0.000 1.271 185 Y HN 0.139 nan 8.280 nan 0.000 0.538 186 K N 2.052 122.560 120.400 0.180 0.000 2.436 186 K HA -0.027 4.293 4.320 -0.000 0.000 0.275 186 K C 0.674 177.329 176.600 0.092 0.000 0.999 186 K CA 0.176 56.523 56.287 0.100 0.000 0.980 186 K CB 0.513 33.061 32.500 0.079 0.000 0.919 186 K HN 0.803 nan 8.250 nan 0.000 0.484 187 E N 1.314 121.550 120.200 0.061 0.000 2.285 187 E HA -0.077 4.273 4.350 -0.000 0.000 0.194 187 E C -0.249 176.368 176.600 0.028 0.000 0.997 187 E CA 0.847 57.275 56.400 0.046 0.000 0.845 187 E CB 0.393 30.115 29.700 0.036 0.000 0.782 187 E HN 0.459 nan 8.360 nan 0.000 0.491 188 E N -0.727 119.489 120.200 0.027 0.000 2.212 188 E HA 0.383 4.733 4.350 -0.000 0.000 0.268 188 E C 0.239 176.849 176.600 0.016 0.000 0.902 188 E CA -0.154 56.255 56.400 0.014 0.000 0.779 188 E CB 1.980 31.689 29.700 0.014 0.000 1.172 188 E HN 0.171 nan 8.360 nan 0.000 0.409 189 G N 1.076 109.878 108.800 0.003 0.000 2.254 189 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.225 189 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.225 189 G C 0.118 175.014 174.900 -0.007 0.000 1.003 189 G CA 0.121 45.226 45.100 0.008 0.000 0.622 189 G HN 0.674 nan 8.290 nan 0.000 0.507 190 V N -2.206 117.693 119.914 -0.025 0.000 3.114 190 V HA 0.880 5.000 4.120 -0.000 0.000 0.308 190 V C -0.150 175.873 176.094 -0.118 0.000 1.168 190 V CA -1.181 61.082 62.300 -0.063 0.000 1.015 190 V CB 2.164 33.971 31.823 -0.027 0.000 1.050 190 V HN 0.651 nan 8.190 nan 0.000 0.433 191 V N 2.770 122.542 119.914 -0.236 0.000 2.347 191 V HA 0.700 4.820 4.120 -0.000 0.000 0.280 191 V C 0.627 176.755 176.094 0.055 0.000 1.021 191 V CA 0.556 62.689 62.300 -0.279 0.000 0.847 191 V CB 1.005 32.299 31.823 -0.882 0.000 0.990 191 V HN 1.285 nan 8.190 nan 0.000 0.444 192 T N 1.538 116.167 114.554 0.126 0.000 2.807 192 T HA 0.593 4.943 4.350 -0.000 0.000 0.277 192 T C 1.164 176.044 174.700 0.300 0.000 1.006 192 T CA -0.717 61.468 62.100 0.141 0.000 1.006 192 T CB 1.368 70.160 68.868 -0.127 0.000 1.274 192 T HN 0.174 nan 8.240 nan 0.000 0.569 193 I N 0.502 121.112 120.570 0.068 0.000 2.208 193 I HA -0.132 4.038 4.170 -0.000 0.000 0.245 193 I C 2.806 179.006 176.117 0.138 0.000 1.097 193 I CA 1.559 62.927 61.300 0.114 0.000 1.363 193 I CB -0.344 37.608 38.000 -0.079 0.000 1.051 193 I HN 0.759 nan 8.210 nan 0.000 0.413 194 K N 0.673 121.130 120.400 0.096 0.000 2.097 194 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 194 K C 2.007 178.655 176.600 0.080 0.000 1.049 194 K CA 1.853 58.189 56.287 0.081 0.000 0.933 194 K CB -0.065 32.480 32.500 0.075 0.000 0.717 194 K HN 0.244 nan 8.250 nan 0.000 0.442 195 T N 1.754 116.361 114.554 0.089 0.000 2.759 195 T HA -0.137 4.213 4.350 -0.000 0.000 0.269 195 T C 1.709 176.447 174.700 0.064 0.000 1.042 195 T CA 1.300 63.436 62.100 0.060 0.000 1.140 195 T CB -0.048 68.841 68.868 0.036 0.000 0.864 195 T HN 0.150 nan 8.240 nan 0.000 0.455 196 I N 1.904 122.542 120.570 0.113 0.000 2.339 196 I HA -0.041 4.129 4.170 -0.000 0.000 0.245 196 I C 2.883 179.047 176.117 0.079 0.000 1.096 196 I CA 1.624 62.984 61.300 0.100 0.000 1.408 196 I CB -1.862 36.241 38.000 0.172 0.000 1.092 196 I HN 0.390 nan 8.210 nan 0.000 0.423 197 T N -2.266 112.341 114.554 0.089 0.000 3.088 197 T HA 0.002 4.352 4.350 -0.000 0.000 0.259 197 T C 0.990 175.717 174.700 0.045 0.000 1.122 197 T CA 0.125 62.263 62.100 0.063 0.000 1.095 197 T CB 0.096 69.002 68.868 0.064 0.000 0.930 197 T HN 0.118 nan 8.240 nan 0.000 0.508 198 K N 0.153 120.580 120.400 0.045 0.000 3.341 198 K HA -0.124 4.196 4.320 -0.000 0.000 0.305 198 K C -0.281 176.338 176.600 0.031 0.000 1.270 198 K CA 1.058 57.365 56.287 0.034 0.000 0.897 198 K CB -1.944 30.571 32.500 0.025 0.000 1.264 198 K HN 0.600 nan 8.250 nan 0.000 0.468 199 K N 0.199 120.620 120.400 0.036 0.000 2.466 199 K HA 0.335 4.655 4.320 -0.000 0.000 0.260 199 K C -0.649 175.971 176.600 0.034 0.000 1.011 199 K CA -1.049 55.256 56.287 0.030 0.000 0.871 199 K CB 1.512 34.027 32.500 0.026 0.000 1.404 199 K HN -0.165 nan 8.250 nan 0.000 0.450 200 D N 1.439 121.855 120.400 0.027 0.000 2.362 200 D HA 0.101 4.741 4.640 -0.000 0.000 0.242 200 D C 0.296 176.611 176.300 0.026 0.000 1.132 200 D CA 0.323 54.340 54.000 0.028 0.000 0.907 200 D CB 0.623 41.433 40.800 0.018 0.000 1.195 200 D HN 0.254 nan 8.370 nan 0.000 0.429 201 M N 0.849 120.466 119.600 0.028 0.000 2.250 201 M HA 0.071 4.551 4.480 -0.000 0.000 0.325 201 M C 0.308 176.614 176.300 0.011 0.000 1.084 201 M CA -0.097 55.215 55.300 0.020 0.000 1.161 201 M CB 0.661 33.275 32.600 0.023 0.000 1.481 201 M HN 0.161 nan 8.290 nan 0.000 0.449 202 V N 0.226 120.145 119.914 0.008 0.000 3.096 202 V HA 0.393 4.513 4.120 -0.000 0.000 0.319 202 V C 0.836 176.930 176.094 0.001 0.000 1.103 202 V CA -0.774 61.528 62.300 0.005 0.000 1.016 202 V CB 1.356 33.184 31.823 0.007 0.000 1.090 202 V HN 0.955 nan 8.190 nan 0.000 0.449 203 N N 0.867 119.567 118.700 -0.001 0.000 2.289 203 N HA -0.198 4.542 4.740 -0.000 0.000 0.184 203 N C 1.234 176.743 175.510 -0.003 0.000 1.016 203 N CA 1.808 54.856 53.050 -0.003 0.000 0.872 203 N CB -0.593 37.892 38.487 -0.004 0.000 0.973 203 N HN 0.843 nan 8.380 nan 0.000 0.433 204 K N 0.027 120.427 120.400 -0.000 0.000 2.280 204 K HA -0.051 4.269 4.320 -0.000 0.000 0.202 204 K C 0.651 177.250 176.600 -0.001 0.000 1.047 204 K CA 1.026 57.314 56.287 0.001 0.000 0.942 204 K CB 0.041 32.544 32.500 0.005 0.000 0.739 204 K HN 0.201 nan 8.250 nan 0.000 0.457 205 D N 1.046 121.443 120.400 -0.005 0.000 2.371 205 D HA -0.105 4.535 4.640 -0.000 0.000 0.221 205 D C 1.293 177.583 176.300 -0.015 0.000 0.986 205 D CA 0.928 54.919 54.000 -0.014 0.000 0.899 205 D CB 0.173 40.960 40.800 -0.022 0.000 0.902 205 D HN 0.319 nan 8.370 nan 0.000 0.530 206 Q N 0.017 119.810 119.800 -0.011 0.000 2.425 206 Q HA 0.057 4.397 4.340 -0.000 0.000 0.204 206 Q C 1.080 177.071 176.000 -0.016 0.000 0.933 206 Q CA 0.151 55.947 55.803 -0.012 0.000 0.939 206 Q CB 0.881 29.613 28.738 -0.011 0.000 1.044 206 Q HN 0.231 nan 8.270 nan 0.000 0.513 207 V N -3.508 116.399 119.914 -0.011 0.000 3.998 207 V HA 0.435 4.555 4.120 -0.000 0.000 0.297 207 V C -0.579 175.512 176.094 -0.004 0.000 1.378 207 V CA -1.224 61.069 62.300 -0.012 0.000 0.949 207 V CB 0.715 32.533 31.823 -0.008 0.000 1.258 207 V HN 0.015 nan 8.190 nan 0.000 0.471 208 L N 2.589 123.812 121.223 0.001 0.000 2.261 208 L HA 0.550 4.890 4.340 -0.000 0.000 0.289 208 L C -0.553 176.326 176.870 0.016 0.000 1.059 208 L CA -0.009 54.839 54.840 0.012 0.000 0.816 208 L CB 0.384 42.452 42.059 0.014 0.000 1.191 208 L HN 0.866 nan 8.230 nan 0.000 0.431 209 N N 6.309 125.022 118.700 0.022 0.000 2.518 209 N HA 0.390 5.130 4.740 -0.000 0.000 0.254 209 N C -2.122 173.409 175.510 0.036 0.000 0.979 209 N CA -2.311 50.753 53.050 0.023 0.000 0.930 209 N CB 1.867 40.365 38.487 0.018 0.000 1.152 209 N HN 0.226 nan 8.380 nan 0.000 0.505 210 P HA -0.064 nan 4.420 nan 0.000 0.218 210 P C 1.241 178.567 177.300 0.044 0.000 1.146 210 P CA 1.000 64.122 63.100 0.036 0.000 0.813 210 P CB 0.362 32.077 31.700 0.025 0.000 0.778 211 I N -1.535 119.061 120.570 0.042 0.000 2.394 211 I HA -0.135 4.035 4.170 -0.000 0.000 0.251 211 I C 0.598 176.762 176.117 0.078 0.000 1.136 211 I CA 1.043 62.373 61.300 0.048 0.000 1.425 211 I CB -0.495 37.528 38.000 0.039 0.000 1.079 211 I HN -0.156 nan 8.210 nan 0.000 0.425 212 S N 3.121 118.876 115.700 0.091 0.000 3.919 212 S HA 0.227 4.697 4.470 -0.000 0.000 0.245 212 S C -0.058 174.700 174.600 0.264 0.000 1.344 212 S CA -0.083 58.209 58.200 0.153 0.000 0.896 212 S CB -0.432 62.811 63.200 0.070 0.000 1.557 212 S HN 0.219 nan 8.310 nan 0.000 0.468 213 K N 1.310 121.854 120.400 0.240 0.000 2.395 213 K HA 0.882 5.202 4.320 -0.000 0.000 0.247 213 K C -0.457 176.170 176.600 0.045 0.000 0.973 213 K CA -0.807 55.592 56.287 0.187 0.000 0.828 213 K CB 2.271 34.809 32.500 0.063 0.000 1.272 213 K HN 0.415 nan 8.250 nan 0.000 0.439 214 A N 1.402 124.114 122.820 -0.179 0.000 2.515 214 A HA 0.639 4.959 4.320 -0.000 0.000 0.299 214 A C -1.741 175.564 177.584 -0.465 0.000 1.179 214 A CA -0.851 50.939 52.037 -0.412 0.000 0.656 214 A CB 1.411 19.887 19.000 -0.873 0.000 1.306 214 A HN 0.580 nan 8.150 nan 0.000 0.459 215 K N -0.079 120.005 120.400 -0.526 0.000 2.427 215 K HA 0.493 4.813 4.320 -0.000 0.000 0.252 215 K C -1.477 174.632 176.600 -0.819 0.000 0.931 215 K CA -0.816 55.136 56.287 -0.559 0.000 0.793 215 K CB 2.376 34.648 32.500 -0.379 0.000 1.211 215 K HN 0.438 nan 8.250 nan 0.000 0.426 216 L N 4.534 125.235 121.223 -0.869 0.000 2.415 216 L HA 0.086 4.426 4.340 -0.000 0.000 0.269 216 L C -0.096 176.473 176.870 -0.503 0.000 1.244 216 L CA 0.448 54.716 54.840 -0.954 0.000 1.113 216 L CB -0.625 40.927 42.059 -0.845 0.000 1.352 216 L HN 0.624 nan 8.230 nan 0.000 0.433 217 D N 1.211 121.396 120.400 -0.358 0.000 2.398 217 D HA 0.116 4.756 4.640 -0.000 0.000 0.210 217 D C -0.184 176.140 176.300 0.041 0.000 1.094 217 D CA 0.063 54.011 54.000 -0.086 0.000 0.839 217 D CB 0.159 40.921 40.800 -0.063 0.000 0.963 217 D HN 0.371 nan 8.370 nan 0.000 0.506 218 K N -0.029 120.435 120.400 0.106 0.000 2.498 218 K HA 0.320 4.640 4.320 -0.000 0.000 0.254 218 K C -1.673 175.031 176.600 0.173 0.000 0.933 218 K CA -0.863 55.516 56.287 0.153 0.000 0.806 218 K CB 2.404 35.015 32.500 0.184 0.000 1.301 218 K HN -0.149 nan 8.250 nan 0.000 0.432 219 D N 0.323 120.796 120.400 0.121 0.000 2.302 219 D HA 0.287 4.927 4.640 -0.000 0.000 0.248 219 D C 0.762 177.152 176.300 0.148 0.000 1.094 219 D CA 0.898 54.978 54.000 0.133 0.000 0.897 219 D CB 0.819 41.672 40.800 0.088 0.000 1.200 219 D HN 0.659 nan 8.370 nan 0.000 0.429 220 G N 3.548 112.455 108.800 0.178 0.000 2.305 220 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.287 220 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.287 220 G C 0.665 175.643 174.900 0.130 0.000 1.036 220 G CA 0.698 45.892 45.100 0.156 0.000 0.887 220 G HN 0.430 nan 8.290 nan 0.000 0.505 221 M N -2.234 117.461 119.600 0.158 0.000 2.279 221 M HA 0.275 4.755 4.480 -0.000 0.000 0.278 221 M C 0.055 176.321 176.300 -0.056 0.000 1.142 221 M CA 0.286 55.595 55.300 0.015 0.000 1.119 221 M CB 0.366 32.909 32.600 -0.094 0.000 1.741 221 M HN 0.184 nan 8.290 nan 0.000 0.601 222 Y N 2.212 122.591 120.300 0.133 0.000 2.454 222 Y HA 0.384 4.934 4.550 -0.000 0.000 0.345 222 Y C -2.106 174.024 175.900 0.384 0.000 0.970 222 Y CA -2.626 55.623 58.100 0.249 0.000 1.204 222 Y CB 0.059 38.560 38.460 0.069 0.000 1.122 222 Y HN -0.002 nan 8.280 nan 0.000 0.514 223 P HA -0.062 nan 4.420 nan 0.000 0.267 223 P C 0.922 178.300 177.300 0.130 0.000 1.205 223 P CA 0.077 63.257 63.100 0.133 0.000 0.765 223 P CB 0.942 32.608 31.700 -0.056 0.000 0.828 224 V N 2.039 121.912 119.914 -0.069 0.000 2.913 224 V HA -0.180 3.940 4.120 -0.000 0.000 0.260 224 V C 1.365 177.339 176.094 -0.200 0.000 1.098 224 V CA 1.718 63.899 62.300 -0.198 0.000 1.121 224 V CB -1.467 30.089 31.823 -0.444 0.000 0.714 224 V HN 0.593 nan 8.190 nan 0.000 0.487 225 E N 0.167 120.265 120.200 -0.170 0.000 2.502 225 E HA 0.102 4.452 4.350 -0.000 0.000 0.194 225 E C 1.669 178.199 176.600 -0.117 0.000 1.062 225 E CA 0.859 57.197 56.400 -0.103 0.000 0.867 225 E CB -0.038 29.650 29.700 -0.020 0.000 0.888 225 E HN 0.670 nan 8.360 nan 0.000 0.510 226 I N -1.148 119.237 120.570 -0.310 0.000 3.673 226 I HA 0.158 4.328 4.170 -0.000 0.000 0.281 226 I C 0.209 175.786 176.117 -0.901 0.000 1.182 226 I CA -0.298 60.646 61.300 -0.593 0.000 1.391 226 I CB 0.325 37.786 38.000 -0.898 0.000 1.383 226 I HN 0.045 nan 8.210 nan 0.000 0.456 227 W N 2.998 124.088 121.300 -0.351 0.000 2.349 227 W HA 0.414 5.074 4.660 0.000 0.000 0.309 227 W C -0.146 176.192 176.519 -0.301 0.000 1.083 227 W CA -0.417 56.761 57.345 -0.279 0.000 1.224 227 W CB 0.538 30.012 29.460 0.023 0.000 1.256 227 W HN -0.005 nan 8.180 nan 0.000 0.461 228 H N 2.046 121.345 119.070 0.382 0.000 2.731 228 H HA 0.363 4.919 4.556 -0.000 0.000 0.368 228 H C -2.375 172.985 175.328 0.052 0.000 1.168 228 H CA -2.671 53.549 56.048 0.287 0.000 1.181 228 H CB 1.269 31.127 29.762 0.160 0.000 1.743 228 H HN -0.033 nan 8.280 nan 0.000 0.547 229 P HA -0.068 nan 4.420 nan 0.000 0.267 229 P C -0.030 177.104 177.300 -0.277 0.000 1.205 229 P CA 0.214 63.028 63.100 -0.477 0.000 0.765 229 P CB 0.484 31.428 31.700 -1.258 0.000 0.828 230 D N 5.215 125.494 120.400 -0.202 0.000 2.339 230 D HA 0.079 4.718 4.640 -0.000 0.000 0.241 230 D C -1.313 175.006 176.300 0.032 0.000 1.183 230 D CA -2.316 51.656 54.000 -0.046 0.000 0.859 230 D CB 0.623 41.398 40.800 -0.042 0.000 1.067 230 D HN 0.214 nan 8.370 nan 0.000 0.484 231 P HA -0.043 nan 4.420 nan 0.000 0.229 231 P C 0.786 178.129 177.300 0.072 0.000 1.160 231 P CA 0.361 63.551 63.100 0.151 0.000 0.777 231 P CB 0.327 32.107 31.700 0.133 0.000 0.814 232 A N -0.600 122.245 122.820 0.043 0.000 2.167 232 A HA 0.002 4.322 4.320 -0.000 0.000 0.214 232 A C 1.572 179.161 177.584 0.008 0.000 1.151 232 A CA 0.899 52.948 52.037 0.021 0.000 0.735 232 A CB -0.365 18.645 19.000 0.016 0.000 0.802 232 A HN 0.193 nan 8.150 nan 0.000 0.467 233 K N -2.099 118.305 120.400 0.008 0.000 1.908 233 K HA 0.310 4.630 4.320 -0.000 0.000 0.286 233 K C -0.469 176.130 176.600 -0.001 0.000 0.951 233 K CA -0.745 55.534 56.287 -0.013 0.000 0.966 233 K CB 0.237 32.712 32.500 -0.041 0.000 3.230 233 K HN 0.054 nan 8.250 nan 0.000 1.118 234 N N 1.890 120.575 118.700 -0.024 0.000 2.725 234 N HA -0.182 4.558 4.740 -0.000 0.000 0.251 234 N C 0.173 175.674 175.510 -0.015 0.000 1.031 234 N CA 0.737 53.782 53.050 -0.009 0.000 0.720 234 N CB -0.642 37.903 38.487 0.096 0.000 0.930 234 N HN 0.466 nan 8.380 nan 0.000 0.543 235 E N 0.333 120.515 120.200 -0.030 0.000 2.204 235 E HA 0.043 4.393 4.350 -0.000 0.000 0.194 235 E C 0.860 177.444 176.600 -0.028 0.000 0.989 235 E CA 0.923 57.305 56.400 -0.029 0.000 0.824 235 E CB 0.080 29.765 29.700 -0.025 0.000 0.756 235 E HN 0.296 nan 8.360 nan 0.000 0.477 236 N N -0.492 118.190 118.700 -0.029 0.000 2.328 236 N HA 0.140 4.880 4.740 -0.000 0.000 0.247 236 N C -1.425 174.078 175.510 -0.012 0.000 1.165 236 N CA 0.094 53.134 53.050 -0.016 0.000 0.873 236 N CB 0.913 39.392 38.487 -0.014 0.000 1.125 236 N HN -0.120 nan 8.380 nan 0.000 0.513 237 T N 0.141 114.684 114.554 -0.019 0.000 2.933 237 T HA 0.464 4.814 4.350 -0.000 0.000 0.305 237 T C -0.870 173.806 174.700 -0.040 0.000 1.092 237 T CA -0.706 61.393 62.100 -0.002 0.000 1.008 237 T CB 1.907 70.774 68.868 -0.002 0.000 1.102 237 T HN -0.140 nan 8.240 nan 0.000 0.469 238 R N 2.442 122.915 120.500 -0.044 0.000 2.393 238 R HA 0.515 4.855 4.340 -0.000 0.000 0.315 238 R C -1.198 174.919 176.300 -0.305 0.000 0.952 238 R CA -0.775 55.172 56.100 -0.256 0.000 0.842 238 R CB 0.850 31.085 30.300 -0.109 0.000 1.163 238 R HN 0.810 nan 8.270 nan 0.000 0.450 239 Y N 0.018 119.951 120.300 -0.612 0.000 2.499 239 Y HA 0.802 5.352 4.550 -0.000 0.000 0.347 239 Y C -1.146 174.214 175.900 -0.899 0.000 0.987 239 Y CA -1.845 55.941 58.100 -0.525 0.000 1.044 239 Y CB 1.401 39.729 38.460 -0.221 0.000 1.245 239 Y HN 0.302 nan 8.280 nan 0.000 0.461 240 F N 1.562 121.367 119.950 -0.241 0.000 2.562 240 F HA 0.779 5.306 4.527 -0.000 0.000 0.319 240 F C 0.192 175.947 175.800 -0.075 0.000 1.154 240 F CA -1.106 56.748 58.000 -0.244 0.000 0.931 240 F CB 2.254 40.952 39.000 -0.503 0.000 1.198 240 F HN 0.946 nan 8.300 nan 0.000 0.444 241 G N 1.963 110.877 108.800 0.190 0.000 2.619 241 G HA2 0.661 4.621 3.960 -0.000 0.000 0.296 241 G HA3 0.661 4.621 3.960 -0.000 0.000 0.296 241 G C -1.853 173.122 174.900 0.126 0.000 1.334 241 G CA -1.073 44.097 45.100 0.117 0.000 0.934 241 G HN 0.759 nan 8.290 nan 0.000 0.476 242 N N -1.400 117.353 118.700 0.088 0.000 2.405 242 N HA 0.569 5.309 4.740 -0.000 0.000 0.274 242 N C -1.755 173.899 175.510 0.241 0.000 1.170 242 N CA -0.943 52.209 53.050 0.169 0.000 0.848 242 N CB 2.164 40.746 38.487 0.158 0.000 1.629 242 N HN 0.653 nan 8.380 nan 0.000 0.481 243 Y N 0.038 120.442 120.300 0.173 0.000 2.477 243 Y HA 0.720 5.270 4.550 -0.000 0.000 0.347 243 Y C -1.623 174.369 175.900 0.154 0.000 0.981 243 Y CA -0.408 57.832 58.100 0.234 0.000 1.033 243 Y CB 2.445 41.087 38.460 0.303 0.000 1.245 243 Y HN 0.694 nan 8.280 nan 0.000 0.455 244 T N 5.166 119.308 114.554 -0.687 0.000 2.949 244 T HA 0.541 4.891 4.350 -0.000 0.000 0.300 244 T C 0.085 174.293 174.700 -0.820 0.000 0.988 244 T CA -0.278 61.485 62.100 -0.560 0.000 0.993 244 T CB 1.158 69.910 68.868 -0.193 0.000 0.984 244 T HN 0.996 nan 8.240 nan 0.000 0.442 245 G N 1.103 109.490 108.800 -0.688 0.000 2.630 245 G HA2 0.806 4.766 3.960 -0.000 0.000 0.223 245 G HA3 0.806 4.766 3.960 -0.000 0.000 0.223 245 G C 0.418 175.302 174.900 -0.027 0.000 1.434 245 G CA -0.023 44.916 45.100 -0.270 0.000 1.057 245 G HN 1.267 nan 8.290 nan 0.000 0.570 246 G N -2.870 106.001 108.800 0.119 0.000 2.661 246 G HA2 0.240 4.200 3.960 -0.000 0.000 0.685 246 G HA3 0.240 4.200 3.960 -0.000 0.000 0.685 246 G C 0.665 175.725 174.900 0.267 0.000 1.298 246 G CA 0.714 45.902 45.100 0.145 0.000 0.855 246 G HN 1.638 nan 8.290 nan 0.000 0.560 247 T N -4.496 110.203 114.554 0.242 0.000 3.034 247 T HA 0.288 4.638 4.350 -0.000 0.000 0.248 247 T C 1.830 176.732 174.700 0.338 0.000 1.040 247 T CA 2.029 64.326 62.100 0.328 0.000 1.107 247 T CB 0.121 69.068 68.868 0.132 0.000 0.932 247 T HN 1.932 nan 8.240 nan 0.000 0.474 248 T N 0.170 114.843 114.554 0.199 0.000 3.288 248 T HA 0.273 4.623 4.350 -0.000 0.000 0.293 248 T C 0.156 174.920 174.700 0.106 0.000 1.008 248 T CA -0.432 61.761 62.100 0.154 0.000 0.929 248 T CB -0.357 68.572 68.868 0.103 0.000 1.152 248 T HN 0.210 nan 8.240 nan 0.000 0.517 249 T N 5.112 119.724 114.554 0.097 0.000 2.908 249 T HA 0.225 4.575 4.350 -0.000 0.000 0.301 249 T C -2.542 172.183 174.700 0.041 0.000 1.019 249 T CA -0.468 61.663 62.100 0.052 0.000 1.152 249 T CB 0.344 69.227 68.868 0.025 0.000 0.966 249 T HN 0.189 nan 8.240 nan 0.000 0.540 250 P HA 0.217 nan 4.420 nan 0.000 0.267 250 P C -2.416 174.899 177.300 0.025 0.000 1.205 250 P CA -1.179 61.940 63.100 0.032 0.000 0.765 250 P CB -0.183 31.534 31.700 0.028 0.000 0.828 251 P HA 0.191 nan 4.420 nan 0.000 0.279 251 P C -0.865 176.456 177.300 0.036 0.000 1.239 251 P CA 0.097 63.217 63.100 0.034 0.000 0.789 251 P CB 0.673 32.394 31.700 0.035 0.000 0.933 252 V N 4.029 123.968 119.914 0.041 0.000 2.709 252 V HA 0.614 4.734 4.120 -0.000 0.000 0.308 252 V C -0.553 175.546 176.094 0.009 0.000 1.062 252 V CA -0.520 61.795 62.300 0.025 0.000 0.901 252 V CB 1.912 33.744 31.823 0.015 0.000 1.003 252 V HN 0.377 nan 8.190 nan 0.000 0.425 253 L N 3.818 125.048 121.223 0.011 0.000 2.545 253 L HA 0.699 5.039 4.340 -0.000 0.000 0.258 253 L C -1.141 175.759 176.870 0.051 0.000 0.942 253 L CA -0.056 54.780 54.840 -0.006 0.000 0.855 253 L CB 2.574 44.635 42.059 0.003 0.000 1.374 253 L HN 0.705 nan 8.230 nan 0.000 0.411 254 Q N 2.915 122.725 119.800 0.017 0.000 2.348 254 Q HA 0.837 5.177 4.340 -0.000 0.000 0.271 254 Q C -1.645 174.403 176.000 0.079 0.000 1.067 254 Q CA -0.189 55.592 55.803 -0.036 0.000 0.839 254 Q CB 2.388 31.071 28.738 -0.091 0.000 1.354 254 Q HN 0.440 nan 8.270 nan 0.000 0.447 255 F N -2.127 117.764 119.950 -0.098 0.000 2.604 255 F HA 0.852 5.379 4.527 -0.000 0.000 0.316 255 F C -0.803 174.942 175.800 -0.091 0.000 1.136 255 F CA -0.734 57.202 58.000 -0.107 0.000 0.989 255 F CB 1.682 40.617 39.000 -0.108 0.000 1.258 255 F HN 0.410 nan 8.300 nan 0.000 0.451 256 T N 1.371 115.933 114.554 0.013 0.000 2.886 256 T HA 0.281 4.631 4.350 -0.000 0.000 0.330 256 T C -0.723 173.967 174.700 -0.017 0.000 1.488 256 T CA -0.580 61.494 62.100 -0.044 0.000 1.054 256 T CB 1.261 70.068 68.868 -0.102 0.000 1.348 256 T HN 0.938 nan 8.240 nan 0.000 0.489 257 N N 1.292 119.980 118.700 -0.020 0.000 2.268 257 N HA 0.063 4.803 4.740 -0.000 0.000 0.204 257 N C 1.066 176.566 175.510 -0.017 0.000 1.124 257 N CA 0.543 53.584 53.050 -0.016 0.000 0.838 257 N CB 0.058 38.530 38.487 -0.025 0.000 0.994 257 N HN 0.661 nan 8.380 nan 0.000 0.489 258 T N -3.138 111.399 114.554 -0.029 0.000 3.054 258 T HA 0.241 4.591 4.350 -0.000 0.000 0.255 258 T C 0.214 174.896 174.700 -0.030 0.000 1.035 258 T CA -0.502 61.581 62.100 -0.027 0.000 0.941 258 T CB -0.103 68.745 68.868 -0.034 0.000 1.026 258 T HN 0.070 nan 8.240 nan 0.000 0.533 259 L N 2.695 123.895 121.223 -0.039 0.000 2.272 259 L HA 0.605 4.945 4.340 -0.000 0.000 0.289 259 L C -0.766 176.076 176.870 -0.047 0.000 1.032 259 L CA 0.035 54.847 54.840 -0.047 0.000 0.810 259 L CB 1.333 43.353 42.059 -0.065 0.000 1.205 259 L HN 0.037 nan 8.230 nan 0.000 0.422 260 T N 3.330 117.863 114.554 -0.034 0.000 2.771 260 T HA 0.429 4.779 4.350 -0.000 0.000 0.281 260 T C -0.235 174.445 174.700 -0.032 0.000 0.982 260 T CA -0.338 61.747 62.100 -0.026 0.000 0.978 260 T CB 0.926 69.792 68.868 -0.004 0.000 0.930 260 T HN 0.634 nan 8.240 nan 0.000 0.447 261 T N 3.334 117.864 114.554 -0.040 0.000 2.733 261 T HA 0.358 4.708 4.350 -0.000 0.000 0.294 261 T C 0.432 175.146 174.700 0.023 0.000 0.956 261 T CA -0.525 61.544 62.100 -0.052 0.000 0.987 261 T CB 0.606 69.402 68.868 -0.119 0.000 0.920 261 T HN 0.328 nan 8.240 nan 0.000 0.470 262 V N 5.415 125.356 119.914 0.046 0.000 2.572 262 V HA 0.145 4.265 4.120 -0.000 0.000 0.291 262 V C 1.078 177.263 176.094 0.152 0.000 1.039 262 V CA 0.064 62.415 62.300 0.085 0.000 1.055 262 V CB 0.721 32.587 31.823 0.072 0.000 0.969 262 V HN 0.855 nan 8.190 nan 0.000 0.482 263 L N 4.919 126.230 121.223 0.146 0.000 2.693 263 L HA 0.321 4.661 4.340 -0.000 0.000 0.235 263 L C 0.298 177.234 176.870 0.110 0.000 1.127 263 L CA 0.054 54.998 54.840 0.173 0.000 0.914 263 L CB 0.088 42.251 42.059 0.173 0.000 1.193 263 L HN 0.463 nan 8.230 nan 0.000 0.502 264 L N 1.137 122.412 121.223 0.087 0.000 2.380 264 L HA 0.115 4.455 4.340 -0.000 0.000 0.273 264 L C 0.265 177.162 176.870 0.045 0.000 1.138 264 L CA -0.553 54.323 54.840 0.060 0.000 0.832 264 L CB 0.375 42.466 42.059 0.053 0.000 1.124 264 L HN 0.149 nan 8.230 nan 0.000 0.454 265 D N 1.550 121.966 120.400 0.027 0.000 2.447 265 D HA -0.033 4.607 4.640 -0.000 0.000 0.265 265 D C 1.037 177.344 176.300 0.012 0.000 1.250 265 D CA -0.516 53.489 54.000 0.009 0.000 1.046 265 D CB 0.312 41.109 40.800 -0.005 0.000 1.095 265 D HN 0.603 nan 8.370 nan 0.000 0.555 266 E N -0.092 120.110 120.200 0.003 0.000 2.267 266 E HA -0.254 4.096 4.350 -0.000 0.000 0.197 266 E C 0.212 176.817 176.600 0.010 0.000 0.998 266 E CA 0.995 57.398 56.400 0.006 0.000 0.830 266 E CB -0.563 29.137 29.700 -0.001 0.000 0.751 266 E HN 0.408 nan 8.360 nan 0.000 0.491 267 N N 0.598 119.304 118.700 0.010 0.000 2.268 267 N HA 0.107 4.847 4.740 -0.000 0.000 0.204 267 N C 0.792 176.313 175.510 0.019 0.000 1.124 267 N CA 0.789 53.847 53.050 0.013 0.000 0.838 267 N CB 0.888 39.382 38.487 0.011 0.000 0.994 267 N HN 0.431 nan 8.380 nan 0.000 0.489 268 G N 0.154 108.967 108.800 0.023 0.000 2.153 268 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.252 268 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.252 268 G C -0.206 174.714 174.900 0.033 0.000 0.994 268 G CA 0.306 45.424 45.100 0.029 0.000 0.698 268 G HN 0.193 nan 8.290 nan 0.000 0.521 269 V N 0.191 120.123 119.914 0.031 0.000 2.459 269 V HA 0.824 4.944 4.120 -0.000 0.000 0.295 269 V C 1.037 177.154 176.094 0.038 0.000 1.029 269 V CA -0.151 62.170 62.300 0.034 0.000 0.874 269 V CB 1.507 33.347 31.823 0.028 0.000 0.985 269 V HN 0.658 nan 8.190 nan 0.000 0.438 270 G N 4.288 113.118 108.800 0.049 0.000 2.537 270 G HA2 0.611 4.571 3.960 -0.000 0.000 0.297 270 G HA3 0.611 4.571 3.960 -0.000 0.000 0.297 270 G C -2.900 172.032 174.900 0.054 0.000 1.310 270 G CA -1.781 43.354 45.100 0.058 0.000 1.027 270 G HN 0.553 nan 8.290 nan 0.000 0.505 271 P HA 0.171 nan 4.420 nan 0.000 0.264 271 P C -0.541 176.799 177.300 0.067 0.000 1.193 271 P CA 0.277 63.409 63.100 0.054 0.000 0.763 271 P CB 0.551 32.289 31.700 0.063 0.000 0.810 272 L N 3.632 124.890 121.223 0.057 0.000 2.307 272 L HA 0.358 4.698 4.340 -0.000 0.000 0.284 272 L C -0.087 176.830 176.870 0.079 0.000 1.023 272 L CA -0.775 54.107 54.840 0.069 0.000 0.810 272 L CB 1.327 43.414 42.059 0.046 0.000 1.231 272 L HN 0.334 nan 8.230 nan 0.000 0.423 273 C N 3.292 122.661 119.300 0.115 0.000 2.416 273 C HA 0.103 4.563 4.460 -0.000 0.000 0.355 273 C C 1.725 176.771 174.990 0.094 0.000 1.211 273 C CA -0.720 58.369 59.018 0.119 0.000 1.699 273 C CB -0.513 27.322 27.740 0.157 0.000 2.310 273 C HN 0.883 nan 8.230 nan 0.000 0.539 274 K N 2.452 122.893 120.400 0.069 0.000 2.167 274 K HA 0.041 4.360 4.320 -0.000 0.000 0.203 274 K C 1.471 178.102 176.600 0.051 0.000 1.052 274 K CA 1.369 57.685 56.287 0.047 0.000 0.956 274 K CB 0.066 32.583 32.500 0.029 0.000 0.735 274 K HN 0.631 nan 8.250 nan 0.000 0.451 275 G N 0.969 109.810 108.800 0.068 0.000 3.393 275 G HA2 0.072 4.032 3.960 -0.000 0.000 0.255 275 G HA3 0.072 4.032 3.960 -0.000 0.000 0.255 275 G C -0.560 174.375 174.900 0.058 0.000 1.097 275 G CA -0.284 44.853 45.100 0.062 0.000 0.780 275 G HN 0.404 nan 8.290 nan 0.000 0.540 276 E N -1.848 118.400 120.200 0.080 0.000 3.286 276 E HA -0.162 4.188 4.350 -0.000 0.000 0.292 276 E C 0.743 177.351 176.600 0.014 0.000 0.928 276 E CA 0.396 56.849 56.400 0.089 0.000 0.982 276 E CB -1.540 28.208 29.700 0.081 0.000 1.500 276 E HN 0.534 nan 8.360 nan 0.000 0.441 277 G N 0.790 109.582 108.800 -0.013 0.000 2.683 277 G HA2 0.562 4.522 3.960 -0.000 0.000 0.299 277 G HA3 0.562 4.522 3.960 -0.000 0.000 0.299 277 G C -0.945 173.857 174.900 -0.162 0.000 1.432 277 G CA -0.778 44.239 45.100 -0.139 0.000 0.978 277 G HN 0.017 nan 8.290 nan 0.000 0.513 278 L N 2.268 123.356 121.223 -0.225 0.000 2.305 278 L HA 0.656 4.996 4.340 -0.000 0.000 0.281 278 L C -1.192 175.506 176.870 -0.286 0.000 1.085 278 L CA -0.886 53.859 54.840 -0.158 0.000 0.813 278 L CB 0.469 42.428 42.059 -0.166 0.000 1.157 278 L HN 0.481 nan 8.230 nan 0.000 0.436 279 Y N 5.472 125.702 120.300 -0.117 0.000 2.331 279 Y HA 0.570 5.120 4.550 -0.000 0.000 0.338 279 Y C -0.423 175.376 175.900 -0.169 0.000 0.992 279 Y CA -0.503 57.513 58.100 -0.140 0.000 1.121 279 Y CB 1.349 39.735 38.460 -0.124 0.000 1.184 279 Y HN 0.394 nan 8.280 nan 0.000 0.469 280 L N 3.342 124.493 121.223 -0.121 0.000 2.341 280 L HA 0.679 5.019 4.340 -0.000 0.000 0.278 280 L C -0.533 176.271 176.870 -0.111 0.000 1.005 280 L CA -0.507 54.152 54.840 -0.303 0.000 0.818 280 L CB 1.795 43.375 42.059 -0.798 0.000 1.259 280 L HN 0.563 nan 8.230 nan 0.000 0.418 281 S N 1.627 117.371 115.700 0.073 0.000 2.549 281 S HA 0.813 5.283 4.470 -0.000 0.000 0.280 281 S C -0.796 174.113 174.600 0.514 0.000 1.109 281 S CA -0.719 57.620 58.200 0.232 0.000 0.905 281 S CB 2.239 65.487 63.200 0.079 0.000 1.081 281 S HN 0.862 nan 8.310 nan 0.000 0.477 282 C N -0.067 119.584 119.300 0.585 0.000 3.231 282 C HA 0.909 5.369 4.460 -0.000 0.000 0.343 282 C C -1.462 173.689 174.990 0.268 0.000 1.349 282 C CA -0.731 58.600 59.018 0.522 0.000 1.209 282 C CB 0.610 28.668 27.740 0.530 0.000 1.475 282 C HN 0.978 nan 8.230 nan 0.000 0.460 283 V N 1.284 121.224 119.914 0.044 0.000 2.852 283 V HA 0.653 4.773 4.120 -0.000 0.000 0.300 283 V C -2.052 173.980 176.094 -0.103 0.000 1.205 283 V CA 0.074 62.294 62.300 -0.133 0.000 0.940 283 V CB 1.979 33.539 31.823 -0.439 0.000 1.047 283 V HN 1.041 nan 8.190 nan 0.000 0.429 284 D N 7.343 127.696 120.400 -0.078 0.000 2.363 284 D HA 0.407 5.047 4.640 -0.000 0.000 0.258 284 D C -0.467 175.721 176.300 -0.186 0.000 1.259 284 D CA 0.015 53.971 54.000 -0.074 0.000 0.921 284 D CB 1.744 42.630 40.800 0.143 0.000 1.201 284 D HN 0.488 nan 8.370 nan 0.000 0.524 285 I N 2.186 122.554 120.570 -0.335 0.000 2.325 285 I HA 0.127 4.297 4.170 -0.000 0.000 0.291 285 I C 1.548 177.515 176.117 -0.250 0.000 1.019 285 I CA -0.378 60.776 61.300 -0.244 0.000 1.302 285 I CB 1.377 39.235 38.000 -0.237 0.000 1.401 285 I HN 0.122 nan 8.210 nan 0.000 0.485 286 M N 4.093 123.621 119.600 -0.121 0.000 2.509 286 M HA 0.303 4.783 4.480 -0.000 0.000 0.250 286 M C 0.913 177.161 176.300 -0.087 0.000 1.132 286 M CA 0.212 55.476 55.300 -0.060 0.000 1.080 286 M CB -0.477 32.098 32.600 -0.043 0.000 1.408 286 M HN 0.888 nan 8.290 nan 0.000 0.484 287 G N -0.781 107.933 108.800 -0.145 0.000 2.250 287 G HA2 0.007 3.967 3.960 -0.000 0.000 0.252 287 G HA3 0.007 3.967 3.960 -0.000 0.000 0.252 287 G C -1.969 172.750 174.900 -0.302 0.000 1.325 287 G CA -0.934 43.957 45.100 -0.348 0.000 1.091 287 G HN 0.234 nan 8.290 nan 0.000 0.476 288 W N 0.608 121.980 121.300 0.120 0.000 2.962 288 W HA 0.689 5.349 4.660 -0.000 0.000 0.341 288 W C 0.383 176.967 176.519 0.108 0.000 1.155 288 W CA -0.702 56.705 57.345 0.103 0.000 1.165 288 W CB 1.894 31.328 29.460 -0.044 0.000 1.435 288 W HN 0.967 nan 8.180 nan 0.000 0.546 289 R N 0.041 120.799 120.500 0.431 0.000 2.668 289 R HA 0.829 5.169 4.340 -0.000 0.000 0.279 289 R C -1.473 174.853 176.300 0.043 0.000 0.976 289 R CA -0.701 55.537 56.100 0.229 0.000 0.978 289 R CB 1.630 32.067 30.300 0.229 0.000 1.133 289 R HN 0.151 nan 8.270 nan 0.000 0.484 290 V N 1.875 121.733 119.914 -0.094 0.000 2.540 290 V HA 0.332 4.452 4.120 -0.000 0.000 0.302 290 V C 0.447 176.485 176.094 -0.093 0.000 1.035 290 V CA -0.722 61.448 62.300 -0.217 0.000 0.873 290 V CB 1.654 33.249 31.823 -0.380 0.000 0.992 290 V HN 1.060 nan 8.190 nan 0.000 0.428 291 T N 1.961 116.499 114.554 -0.028 0.000 2.788 291 T HA 0.335 4.685 4.350 -0.000 0.000 0.280 291 T C 0.833 175.481 174.700 -0.087 0.000 0.984 291 T CA -0.444 61.640 62.100 -0.026 0.000 0.972 291 T CB 0.865 69.773 68.868 0.067 0.000 1.039 291 T HN 0.565 nan 8.240 nan 0.000 0.530 292 R N 0.496 120.911 120.500 -0.143 0.000 2.313 292 R HA 0.156 4.496 4.340 -0.000 0.000 0.199 292 R C -0.078 176.124 176.300 -0.163 0.000 0.958 292 R CA 0.013 55.992 56.100 -0.203 0.000 1.047 292 R CB -0.068 30.010 30.300 -0.370 0.000 0.955 292 R HN 0.538 nan 8.270 nan 0.000 0.481 293 N N 0.967 119.604 118.700 -0.105 0.000 2.558 293 N HA 0.064 4.804 4.740 -0.000 0.000 0.242 293 N C -0.839 174.644 175.510 -0.044 0.000 0.979 293 N CA -0.483 52.468 53.050 -0.166 0.000 0.931 293 N CB 0.895 39.347 38.487 -0.058 0.000 1.122 293 N HN 0.032 nan 8.380 nan 0.000 0.508 294 Y N 0.110 120.399 120.300 -0.018 0.000 3.491 294 Y HA -0.286 4.264 4.550 -0.000 0.000 0.215 294 Y C -0.013 175.876 175.900 -0.018 0.000 1.219 294 Y CA 0.283 58.370 58.100 -0.022 0.000 1.485 294 Y CB -2.458 35.988 38.460 -0.023 0.000 1.450 294 Y HN 0.588 nan 8.280 nan 0.000 0.603 295 D N -2.395 118.058 120.400 0.089 0.000 2.737 295 D HA -0.161 4.479 4.640 -0.000 0.000 0.233 295 D C -0.124 176.264 176.300 0.147 0.000 1.155 295 D CA 1.071 55.117 54.000 0.078 0.000 0.667 295 D CB -0.979 39.880 40.800 0.098 0.000 1.060 295 D HN 0.300 nan 8.370 nan 0.000 0.427 296 V N 0.949 120.928 119.914 0.107 0.000 2.529 296 V HA -0.009 4.111 4.120 -0.000 0.000 0.292 296 V C 0.854 176.992 176.094 0.073 0.000 1.028 296 V CA 0.369 62.714 62.300 0.074 0.000 1.074 296 V CB 0.616 32.465 31.823 0.044 0.000 0.958 296 V HN 0.215 nan 8.190 nan 0.000 0.481 297 H N 3.691 122.615 119.070 -0.244 0.000 2.467 297 H HA 0.554 5.110 4.556 -0.000 0.000 0.331 297 H C -0.092 175.096 175.328 -0.234 0.000 1.120 297 H CA -0.367 55.531 56.048 -0.251 0.000 1.270 297 H CB 0.693 30.068 29.762 -0.646 0.000 1.466 297 H HN 0.639 nan 8.280 nan 0.000 0.504 298 H N 2.380 121.569 119.070 0.199 0.000 2.658 298 H HA 0.029 4.585 4.556 -0.000 0.000 0.337 298 H C -0.569 175.102 175.328 0.572 0.000 1.009 298 H CA -0.744 55.508 56.048 0.341 0.000 1.231 298 H CB 0.873 30.822 29.762 0.313 0.000 1.508 298 H HN 0.622 nan 8.280 nan 0.000 0.517 299 W N 2.394 124.071 121.300 0.630 0.000 2.170 299 W HA 0.147 4.807 4.660 -0.000 0.000 0.342 299 W C 0.850 177.561 176.519 0.320 0.000 1.294 299 W CA -0.038 57.553 57.345 0.410 0.000 1.246 299 W CB 0.502 30.113 29.460 0.252 0.000 1.156 299 W HN 0.343 nan 8.180 nan 0.000 0.572 300 R N 1.865 122.560 120.500 0.323 0.000 2.480 300 R HA 0.667 5.007 4.340 -0.000 0.000 0.306 300 R C -0.499 175.695 176.300 -0.177 0.000 0.958 300 R CA -0.634 55.362 56.100 -0.174 0.000 0.861 300 R CB 1.094 31.148 30.300 -0.410 0.000 1.171 300 R HN 0.551 nan 8.270 nan 0.000 0.445 301 G N 3.167 111.804 108.800 -0.271 0.000 2.498 301 G HA2 0.678 4.638 3.960 -0.000 0.000 0.312 301 G HA3 0.678 4.638 3.960 -0.000 0.000 0.312 301 G C -1.458 173.305 174.900 -0.229 0.000 1.230 301 G CA -0.659 44.326 45.100 -0.191 0.000 0.968 301 G HN 0.444 nan 8.290 nan 0.000 0.481 302 L N 1.358 122.496 121.223 -0.141 0.000 2.354 302 L HA 0.526 4.866 4.340 -0.000 0.000 0.264 302 L C -2.072 174.758 176.870 -0.066 0.000 1.008 302 L CA -2.142 52.618 54.840 -0.132 0.000 0.819 302 L CB 3.231 45.219 42.059 -0.118 0.000 1.339 302 L HN 0.353 nan 8.230 nan 0.000 0.420 303 P HA 0.164 nan 4.420 nan 0.000 0.274 303 P C -1.398 175.924 177.300 0.036 0.000 1.231 303 P CA -0.489 62.629 63.100 0.029 0.000 0.790 303 P CB 1.218 32.941 31.700 0.039 0.000 0.951 304 R N 1.911 122.476 120.500 0.109 0.000 2.534 304 R HA 0.368 4.708 4.340 -0.000 0.000 0.301 304 R C -1.362 175.011 176.300 0.122 0.000 0.961 304 R CA -0.812 55.299 56.100 0.019 0.000 0.871 304 R CB 0.930 31.186 30.300 -0.074 0.000 1.170 304 R HN 0.484 nan 8.270 nan 0.000 0.446 305 Y N 4.477 124.706 120.300 -0.117 0.000 2.334 305 Y HA 0.500 5.050 4.550 -0.000 0.000 0.328 305 Y C -1.642 174.157 175.900 -0.168 0.000 1.130 305 Y CA -0.503 57.602 58.100 0.007 0.000 1.163 305 Y CB 0.909 39.359 38.460 -0.017 0.000 1.207 305 Y HN 0.502 nan 8.280 nan 0.000 0.471 306 F N 4.457 123.946 119.950 -0.768 0.000 2.556 306 F HA 0.461 4.988 4.527 -0.000 0.000 0.314 306 F C -0.677 174.632 175.800 -0.819 0.000 1.106 306 F CA -1.033 56.612 58.000 -0.592 0.000 0.911 306 F CB 2.159 40.987 39.000 -0.287 0.000 1.190 306 F HN 0.359 nan 8.300 nan 0.000 0.448 307 K N 4.261 124.486 120.400 -0.291 0.000 2.656 307 K HA 0.631 4.951 4.320 -0.000 0.000 0.241 307 K C -1.759 174.820 176.600 -0.036 0.000 0.967 307 K CA -0.392 55.798 56.287 -0.162 0.000 0.946 307 K CB 0.725 33.219 32.500 -0.010 0.000 1.164 307 K HN 0.562 nan 8.250 nan 0.000 0.459 308 I N 2.514 123.065 120.570 -0.033 0.000 2.353 308 I HA 0.227 4.397 4.170 -0.000 0.000 0.293 308 I C 0.127 176.229 176.117 -0.025 0.000 0.992 308 I CA -0.275 61.022 61.300 -0.006 0.000 1.268 308 I CB 2.018 40.010 38.000 -0.014 0.000 1.387 308 I HN 0.412 nan 8.210 nan 0.000 0.478 309 T N 7.241 121.798 114.554 0.005 0.000 2.767 309 T HA 0.708 5.058 4.350 -0.000 0.000 0.288 309 T C -0.286 174.427 174.700 0.022 0.000 0.963 309 T CA -0.344 61.761 62.100 0.008 0.000 1.019 309 T CB 0.401 69.287 68.868 0.031 0.000 0.923 309 T HN 0.194 nan 8.240 nan 0.000 0.468 310 L N 3.628 124.858 121.223 0.011 0.000 2.323 310 L HA 0.777 5.117 4.340 -0.000 0.000 0.265 310 L C 0.133 177.165 176.870 0.270 0.000 1.012 310 L CA -1.024 53.872 54.840 0.093 0.000 0.820 310 L CB 1.845 43.862 42.059 -0.069 0.000 1.334 310 L HN 0.615 nan 8.230 nan 0.000 0.427 311 R N -0.103 120.621 120.500 0.374 0.000 2.740 311 R HA 0.636 4.976 4.340 -0.000 0.000 0.273 311 R C -1.439 174.939 176.300 0.129 0.000 0.998 311 R CA -1.090 55.187 56.100 0.295 0.000 0.900 311 R CB 1.659 32.034 30.300 0.124 0.000 1.223 311 R HN 0.347 nan 8.270 nan 0.000 0.466 312 K N 1.485 121.756 120.400 -0.215 0.000 2.249 312 K HA 0.255 4.575 4.320 -0.000 0.000 0.280 312 K C -0.410 175.975 176.600 -0.358 0.000 1.033 312 K CA -0.575 55.391 56.287 -0.535 0.000 0.946 312 K CB 1.101 33.139 32.500 -0.770 0.000 1.005 312 K HN 0.373 nan 8.250 nan 0.000 0.469 313 R N 2.087 122.378 120.500 -0.348 0.000 2.621 313 R HA 0.277 4.617 4.340 -0.000 0.000 0.292 313 R C -1.740 174.414 176.300 -0.243 0.000 0.969 313 R CA -0.518 55.456 56.100 -0.210 0.000 0.887 313 R CB 0.763 31.021 30.300 -0.070 0.000 1.180 313 R HN 0.526 nan 8.270 nan 0.000 0.450 314 W N 5.015 126.276 121.300 -0.064 0.000 2.311 314 W HA 0.402 5.062 4.660 -0.000 0.000 0.310 314 W C -0.238 176.256 176.519 -0.041 0.000 1.274 314 W CA -0.396 56.914 57.345 -0.058 0.000 1.215 314 W CB 1.397 30.829 29.460 -0.046 0.000 1.227 314 W HN 0.322 nan 8.180 nan 0.000 0.523 315 V N 1.661 121.706 119.914 0.217 0.000 2.709 315 V HA 0.541 4.661 4.120 -0.000 0.000 0.308 315 V C -0.112 176.050 176.094 0.113 0.000 1.062 315 V CA -1.741 60.630 62.300 0.120 0.000 0.901 315 V CB 1.385 33.243 31.823 0.057 0.000 1.003 315 V HN 0.414 nan 8.190 nan 0.000 0.425 316 K N 0.000 120.443 120.400 0.072 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.315 56.287 0.047 0.000 0.838 316 K CB 0.000 32.515 32.500 0.025 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543