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 2zvw_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLELRLVQGS LLKKVLEAVK DLVNDANFDC STTGFSLQAM DSSHVALVSL DATA SEQUENCE LLRSEGFEHY RCDRNLSMGM NLGNMSKMLK CAGNDDIITI KADDGSDTVT DATA SEQUENCE FMFESPTQDK IADFEMKLMD IDSEHLGIPD AEYHSIVRMP SGEFSRICKD DATA SEQUENCE LSSIGDTVVI SVTKEGVKFS TAGDIGTANI VLRQNTTVDK PEDAIVIEMN DATA SEQUENCE EPVSLSFALR YMNSFTKATP LSETVTISLS SELPVVVEYK VAEMGYIRYY DATA SEQUENCE LAPKI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.239 176.300 -0.101 0.000 1.140 1 M CA 0.000 55.261 55.300 -0.065 0.000 0.988 1 M CB 0.000 32.568 32.600 -0.053 0.000 1.302 2 L N 3.502 124.656 121.223 -0.116 0.000 2.362 2 L HA 0.758 5.098 4.340 0.000 0.000 0.275 2 L C -0.840 175.916 176.870 -0.190 0.000 0.998 2 L CA 0.292 55.027 54.840 -0.175 0.000 0.820 2 L CB 1.738 43.715 42.059 -0.137 0.000 1.270 2 L HN 0.790 nan 8.230 nan 0.000 0.415 3 E N 5.318 125.348 120.200 -0.283 0.000 2.378 3 E HA 0.427 4.777 4.350 0.000 0.000 0.282 3 E C -2.031 174.345 176.600 -0.375 0.000 0.910 3 E CA -0.378 55.880 56.400 -0.237 0.000 0.816 3 E CB 0.979 30.605 29.700 -0.123 0.000 1.359 3 E HN 0.679 nan 8.360 nan 0.000 0.397 4 L N 4.422 125.469 121.223 -0.294 0.000 2.316 4 L HA 0.575 4.915 4.340 0.000 0.000 0.280 4 L C -0.085 176.802 176.870 0.028 0.000 1.006 4 L CA -0.789 53.871 54.840 -0.300 0.000 0.836 4 L CB 1.517 43.241 42.059 -0.559 0.000 1.221 4 L HN 0.334 nan 8.230 nan 0.000 0.418 5 R N 3.434 124.029 120.500 0.158 0.000 2.229 5 R HA 0.553 4.893 4.340 0.000 0.000 0.332 5 R C -1.368 175.101 176.300 0.280 0.000 0.989 5 R CA -0.671 55.560 56.100 0.218 0.000 0.842 5 R CB 1.119 31.552 30.300 0.221 0.000 1.119 5 R HN 0.461 nan 8.270 nan 0.000 0.456 6 L N 6.189 127.524 121.223 0.186 0.000 2.319 6 L HA 0.256 4.596 4.340 0.000 0.000 0.281 6 L C 0.436 177.309 176.870 0.004 0.000 1.005 6 L CA -0.181 54.684 54.840 0.041 0.000 0.828 6 L CB 1.933 43.931 42.059 -0.101 0.000 1.227 6 L HN 0.592 nan 8.230 nan 0.000 0.415 7 V N 2.783 122.693 119.914 -0.006 0.000 2.261 7 V HA -0.201 3.919 4.120 0.000 0.000 0.246 7 V C 1.242 177.314 176.094 -0.035 0.000 1.047 7 V CA 1.631 63.926 62.300 -0.008 0.000 1.015 7 V CB -0.475 31.346 31.823 -0.004 0.000 0.642 7 V HN 0.884 nan 8.190 nan 0.000 0.446 8 Q N 0.479 120.241 119.800 -0.064 0.000 2.678 8 Q HA 0.236 4.576 4.340 0.000 0.000 0.222 8 Q C 1.349 177.292 176.000 -0.096 0.000 1.281 8 Q CA 0.184 55.942 55.803 -0.074 0.000 0.994 8 Q CB 0.552 29.244 28.738 -0.076 0.000 1.452 8 Q HN 0.523 nan 8.270 nan 0.000 0.570 9 G N 1.102 109.845 108.800 -0.095 0.000 2.498 9 G HA2 -0.280 3.680 3.960 0.000 0.000 0.219 9 G HA3 -0.280 3.680 3.960 0.000 0.000 0.219 9 G C 1.380 176.188 174.900 -0.153 0.000 1.119 9 G CA 0.866 45.890 45.100 -0.127 0.000 0.766 9 G HN 0.668 nan 8.290 nan 0.000 0.552 10 S N 0.399 116.021 115.700 -0.129 0.000 2.419 10 S HA -0.014 4.456 4.470 0.000 0.000 0.233 10 S C 2.263 176.801 174.600 -0.103 0.000 1.016 10 S CA 0.874 59.002 58.200 -0.121 0.000 0.974 10 S CB -0.316 62.828 63.200 -0.094 0.000 0.786 10 S HN 0.332 nan 8.310 nan 0.000 0.492 11 L N -0.015 121.150 121.223 -0.097 0.000 2.017 11 L HA -0.041 4.299 4.340 0.000 0.000 0.208 11 L C 2.669 179.498 176.870 -0.069 0.000 1.073 11 L CA 1.120 55.911 54.840 -0.081 0.000 0.745 11 L CB -0.672 41.327 42.059 -0.100 0.000 0.894 11 L HN 0.320 nan 8.230 nan 0.000 0.432 12 L N 0.104 121.274 121.223 -0.088 0.000 2.046 12 L HA -0.207 4.133 4.340 0.000 0.000 0.208 12 L C 2.537 179.359 176.870 -0.080 0.000 1.077 12 L CA 1.791 56.593 54.840 -0.064 0.000 0.747 12 L CB -0.502 41.497 42.059 -0.099 0.000 0.896 12 L HN 0.106 nan 8.230 nan 0.000 0.432 13 K N -0.575 119.746 120.400 -0.130 0.000 2.032 13 K HA -0.207 4.113 4.320 0.000 0.000 0.209 13 K C 2.075 178.630 176.600 -0.076 0.000 1.048 13 K CA 1.833 58.038 56.287 -0.137 0.000 0.927 13 K CB -0.228 32.170 32.500 -0.170 0.000 0.712 13 K HN 0.322 nan 8.250 nan 0.000 0.441 14 K N 0.628 120.991 120.400 -0.062 0.000 2.097 14 K HA -0.096 4.224 4.320 0.000 0.000 0.206 14 K C 2.146 178.741 176.600 -0.010 0.000 1.049 14 K CA 1.117 57.380 56.287 -0.039 0.000 0.933 14 K CB -0.152 32.324 32.500 -0.041 0.000 0.717 14 K HN -0.047 nan 8.250 nan 0.000 0.442 15 V N 1.916 121.835 119.914 0.008 0.000 2.295 15 V HA -0.238 3.882 4.120 0.000 0.000 0.246 15 V C 2.275 178.420 176.094 0.084 0.000 1.049 15 V CA 1.427 63.758 62.300 0.052 0.000 1.024 15 V CB -0.341 31.536 31.823 0.091 0.000 0.648 15 V HN 0.298 nan 8.190 nan 0.000 0.447 16 L N -0.423 120.846 121.223 0.077 0.000 2.056 16 L HA -0.096 4.244 4.340 0.000 0.000 0.207 16 L C 2.650 179.559 176.870 0.064 0.000 1.078 16 L CA 1.774 56.671 54.840 0.095 0.000 0.749 16 L CB -1.274 40.814 42.059 0.047 0.000 0.901 16 L HN 0.407 nan 8.230 nan 0.000 0.433 17 E N -0.196 120.019 120.200 0.025 0.000 2.153 17 E HA -0.170 4.180 4.350 0.000 0.000 0.194 17 E C 2.105 178.727 176.600 0.036 0.000 0.988 17 E CA 1.229 57.639 56.400 0.015 0.000 0.811 17 E CB 0.184 29.876 29.700 -0.013 0.000 0.746 17 E HN 0.433 nan 8.360 nan 0.000 0.466 18 A N 0.941 123.793 122.820 0.053 0.000 1.832 18 A HA -0.139 4.181 4.320 0.000 0.000 0.214 18 A C 2.499 180.184 177.584 0.168 0.000 1.204 18 A CA 2.007 54.102 52.037 0.097 0.000 0.606 18 A CB -1.013 18.053 19.000 0.110 0.000 0.849 18 A HN 0.203 nan 8.150 nan 0.000 0.445 19 V N 0.021 120.036 119.914 0.168 0.000 2.594 19 V HA -0.250 3.870 4.120 0.000 0.000 0.253 19 V C 2.202 178.381 176.094 0.142 0.000 1.069 19 V CA 2.431 64.837 62.300 0.176 0.000 1.082 19 V CB -1.229 30.652 31.823 0.097 0.000 0.680 19 V HN 0.754 nan 8.190 nan 0.000 0.469 20 K N 0.424 120.894 120.400 0.116 0.000 2.147 20 K HA -0.211 4.109 4.320 0.000 0.000 0.205 20 K C 1.578 178.230 176.600 0.085 0.000 1.049 20 K CA 2.126 58.472 56.287 0.098 0.000 0.936 20 K CB -0.532 32.018 32.500 0.083 0.000 0.722 20 K HN 0.435 nan 8.250 nan 0.000 0.446 21 D N 0.394 120.841 120.400 0.079 0.000 2.347 21 D HA -0.036 4.604 4.640 0.000 0.000 0.213 21 D C 1.584 177.928 176.300 0.073 0.000 0.985 21 D CA 0.485 54.518 54.000 0.055 0.000 0.879 21 D CB 0.320 41.133 40.800 0.021 0.000 0.919 21 D HN 0.222 nan 8.370 nan 0.000 0.526 22 L N -0.368 120.932 121.223 0.128 0.000 2.316 22 L HA 0.160 4.500 4.340 0.000 0.000 0.207 22 L C 0.117 177.083 176.870 0.161 0.000 1.070 22 L CA 0.632 55.579 54.840 0.179 0.000 0.820 22 L CB 0.761 43.000 42.059 0.300 0.000 0.992 22 L HN -0.327 nan 8.230 nan 0.000 0.466 23 V N 0.852 120.845 119.914 0.132 0.000 2.577 23 V HA 0.328 4.448 4.120 0.000 0.000 0.303 23 V C 0.432 176.577 176.094 0.086 0.000 1.042 23 V CA -0.757 61.603 62.300 0.100 0.000 0.872 23 V CB 1.607 33.474 31.823 0.073 0.000 0.998 23 V HN 0.144 nan 8.190 nan 0.000 0.423 24 N N 2.917 121.665 118.700 0.080 0.000 2.135 24 N HA -0.037 4.703 4.740 0.000 0.000 0.186 24 N C 0.172 175.733 175.510 0.085 0.000 1.027 24 N CA 1.351 54.448 53.050 0.078 0.000 0.849 24 N CB 0.202 38.732 38.487 0.072 0.000 1.002 24 N HN 0.981 nan 8.380 nan 0.000 0.425 25 D N -1.628 118.818 120.400 0.076 0.000 2.661 25 D HA 0.731 5.371 4.640 0.000 0.000 0.228 25 D C -1.277 175.054 176.300 0.051 0.000 1.210 25 D CA -0.954 53.096 54.000 0.083 0.000 0.826 25 D CB 2.144 42.997 40.800 0.087 0.000 1.542 25 D HN 0.146 nan 8.370 nan 0.000 0.447 26 A N 0.946 123.791 122.820 0.041 0.000 2.586 26 A HA 0.609 4.929 4.320 0.000 0.000 0.290 26 A C -1.582 175.983 177.584 -0.032 0.000 1.086 26 A CA -1.061 50.957 52.037 -0.031 0.000 0.665 26 A CB 1.288 20.210 19.000 -0.131 0.000 1.279 26 A HN 0.499 nan 8.150 nan 0.000 0.423 27 N N 0.307 118.973 118.700 -0.057 0.000 2.455 27 N HA 0.526 5.266 4.740 0.000 0.000 0.280 27 N C -1.620 173.807 175.510 -0.139 0.000 1.055 27 N CA 0.338 53.378 53.050 -0.016 0.000 0.961 27 N CB 0.587 39.069 38.487 -0.008 0.000 1.121 27 N HN 0.446 nan 8.380 nan 0.000 0.476 28 F N 1.113 121.035 119.950 -0.046 0.000 2.405 28 F HA 0.213 4.740 4.527 0.000 0.000 0.355 28 F C 0.544 176.258 175.800 -0.144 0.000 1.121 28 F CA -0.517 57.358 58.000 -0.207 0.000 1.112 28 F CB 1.010 39.871 39.000 -0.231 0.000 1.126 28 F HN 0.181 nan 8.300 nan 0.000 0.481 29 D N 3.400 123.777 120.400 -0.038 0.000 2.233 29 D HA 0.319 4.959 4.640 0.000 0.000 0.240 29 D C -0.908 175.435 176.300 0.072 0.000 1.074 29 D CA -0.102 53.915 54.000 0.029 0.000 0.838 29 D CB 1.582 42.403 40.800 0.035 0.000 1.124 29 D HN 0.341 nan 8.370 nan 0.000 0.475 30 C N 1.996 121.378 119.300 0.136 0.000 2.351 30 C HA 0.754 5.214 4.460 0.000 0.000 0.326 30 C C 0.522 175.597 174.990 0.142 0.000 1.272 30 C CA -0.644 58.496 59.018 0.205 0.000 1.650 30 C CB 0.240 28.100 27.740 0.200 0.000 2.257 30 C HN 0.710 nan 8.230 nan 0.000 0.505 31 S N 0.612 116.425 115.700 0.189 0.000 2.651 31 S HA 0.408 4.878 4.470 0.000 0.000 0.279 31 S C 0.515 175.250 174.600 0.226 0.000 1.148 31 S CA 0.105 58.392 58.200 0.145 0.000 0.837 31 S CB 1.220 64.478 63.200 0.097 0.000 1.138 31 S HN 0.692 nan 8.310 nan 0.000 0.478 32 T N 0.701 115.353 114.554 0.164 0.000 2.822 32 T HA -0.097 4.253 4.350 0.000 0.000 0.270 32 T C 1.463 176.223 174.700 0.100 0.000 1.064 32 T CA 2.597 64.809 62.100 0.187 0.000 1.131 32 T CB -1.153 67.774 68.868 0.098 0.000 0.858 32 T HN 0.745 nan 8.240 nan 0.000 0.483 33 T N -0.052 114.529 114.554 0.045 0.000 2.942 33 T HA 0.457 4.807 4.350 0.000 0.000 0.265 33 T C 0.960 175.589 174.700 -0.118 0.000 1.062 33 T CA 0.722 62.803 62.100 -0.031 0.000 1.139 33 T CB -0.062 68.811 68.868 0.007 0.000 0.883 33 T HN 0.693 nan 8.240 nan 0.000 0.468 34 G N 0.299 109.072 108.800 -0.044 0.000 2.315 34 G HA2 0.385 4.345 3.960 0.000 0.000 0.294 34 G HA3 0.385 4.345 3.960 0.000 0.000 0.294 34 G C -2.143 172.910 174.900 0.255 0.000 1.300 34 G CA -1.076 44.008 45.100 -0.028 0.000 0.843 34 G HN 0.065 nan 8.290 nan 0.000 0.527 35 F N 2.573 122.615 119.950 0.152 0.000 2.334 35 F HA 0.709 5.236 4.527 0.000 0.000 0.367 35 F C 0.655 176.575 175.800 0.201 0.000 1.115 35 F CA -0.354 57.782 58.000 0.226 0.000 1.116 35 F CB 1.091 40.294 39.000 0.338 0.000 1.230 35 F HN 0.755 nan 8.300 nan 0.000 0.484 36 S N 6.640 122.264 115.700 -0.126 0.000 2.745 36 S HA 0.896 5.366 4.470 0.000 0.000 0.306 36 S C -1.349 173.076 174.600 -0.291 0.000 1.137 36 S CA -0.837 57.264 58.200 -0.165 0.000 0.900 36 S CB 2.068 65.223 63.200 -0.075 0.000 1.176 36 S HN 0.923 nan 8.310 nan 0.000 0.520 37 L N 0.080 121.138 121.223 -0.275 0.000 2.591 37 L HA 0.577 4.917 4.340 0.000 0.000 0.257 37 L C -1.973 174.724 176.870 -0.289 0.000 0.935 37 L CA -0.219 54.403 54.840 -0.363 0.000 0.873 37 L CB 1.942 43.598 42.059 -0.672 0.000 1.397 37 L HN 0.961 nan 8.230 nan 0.000 0.414 38 Q N 3.438 123.053 119.800 -0.309 0.000 2.271 38 Q HA 0.822 5.162 4.340 0.000 0.000 0.268 38 Q C -1.927 173.896 176.000 -0.295 0.000 1.021 38 Q CA -0.405 55.146 55.803 -0.420 0.000 0.802 38 Q CB 2.460 30.707 28.738 -0.819 0.000 1.282 38 Q HN 0.890 nan 8.270 nan 0.000 0.431 39 A N 3.785 126.484 122.820 -0.202 0.000 2.605 39 A HA 0.693 5.013 4.320 0.000 0.000 0.294 39 A C -1.497 176.029 177.584 -0.097 0.000 1.062 39 A CA -0.677 51.291 52.037 -0.115 0.000 0.682 39 A CB 1.667 20.620 19.000 -0.077 0.000 1.278 39 A HN 0.730 nan 8.150 nan 0.000 0.410 40 M N 1.924 121.455 119.600 -0.115 0.000 2.598 40 M HA 0.337 4.817 4.480 0.000 0.000 0.317 40 M C -0.109 176.165 176.300 -0.043 0.000 1.201 40 M CA -0.888 54.337 55.300 -0.125 0.000 0.971 40 M CB 1.391 33.787 32.600 -0.340 0.000 1.657 40 M HN 0.935 nan 8.290 nan 0.000 0.470 41 D N 0.344 120.771 120.400 0.044 0.000 2.384 41 D HA 0.038 4.678 4.640 0.000 0.000 0.244 41 D C 0.819 177.202 176.300 0.137 0.000 1.251 41 D CA -0.160 53.916 54.000 0.126 0.000 0.961 41 D CB 0.392 41.329 40.800 0.228 0.000 1.116 41 D HN 0.701 nan 8.370 nan 0.000 0.484 42 S N -0.549 115.253 115.700 0.171 0.000 2.442 42 S HA -0.140 4.330 4.470 0.000 0.000 0.236 42 S C 1.589 176.350 174.600 0.269 0.000 1.007 42 S CA 0.812 59.132 58.200 0.200 0.000 0.965 42 S CB -0.357 62.928 63.200 0.141 0.000 0.773 42 S HN 0.420 nan 8.310 nan 0.000 0.504 43 S N 0.176 116.030 115.700 0.257 0.000 2.548 43 S HA 0.178 4.648 4.470 0.000 0.000 0.215 43 S C -0.077 174.694 174.600 0.284 0.000 0.976 43 S CA 0.082 58.416 58.200 0.223 0.000 0.908 43 S CB -0.277 63.041 63.200 0.196 0.000 0.781 43 S HN 0.683 nan 8.310 nan 0.000 0.519 44 H N -1.159 117.938 119.070 0.045 0.000 3.211 44 H HA -0.127 4.429 4.556 0.000 0.000 0.240 44 H C 1.037 176.362 175.328 -0.005 0.000 1.148 44 H CA 0.722 56.784 56.048 0.022 0.000 1.160 44 H CB -2.280 27.494 29.762 0.020 0.000 1.232 44 H HN 0.253 nan 8.280 nan 0.000 0.321 45 V N -1.280 118.660 119.914 0.042 0.000 2.488 45 V HA 0.159 4.279 4.120 0.000 0.000 0.246 45 V C 1.636 177.657 176.094 -0.122 0.000 1.046 45 V CA 1.426 63.662 62.300 -0.106 0.000 1.053 45 V CB -0.083 31.534 31.823 -0.343 0.000 0.679 45 V HN 0.616 nan 8.190 nan 0.000 0.458 46 A N -0.246 122.526 122.820 -0.080 0.000 2.356 46 A HA 0.808 5.128 4.320 0.000 0.000 0.323 46 A C -1.141 176.510 177.584 0.111 0.000 1.119 46 A CA -0.429 51.666 52.037 0.097 0.000 0.790 46 A CB 1.725 20.893 19.000 0.281 0.000 1.273 46 A HN 0.262 nan 8.150 nan 0.000 0.452 47 L N 1.899 123.209 121.223 0.144 0.000 2.431 47 L HA 0.773 5.113 4.340 0.000 0.000 0.266 47 L C -1.448 175.495 176.870 0.121 0.000 0.978 47 L CA -0.779 54.097 54.840 0.059 0.000 0.822 47 L CB 1.988 44.004 42.059 -0.071 0.000 1.310 47 L HN 0.647 nan 8.230 nan 0.000 0.409 48 V N 3.705 123.642 119.914 0.039 0.000 2.555 48 V HA 0.733 4.853 4.120 0.000 0.000 0.302 48 V C -0.755 175.277 176.094 -0.104 0.000 1.038 48 V CA 0.010 62.283 62.300 -0.046 0.000 0.887 48 V CB 2.078 33.887 31.823 -0.023 0.000 0.991 48 V HN 0.821 nan 8.190 nan 0.000 0.434 49 S N 6.617 122.258 115.700 -0.097 0.000 2.707 49 S HA 0.689 5.159 4.470 0.000 0.000 0.303 49 S C -1.228 173.357 174.600 -0.025 0.000 1.132 49 S CA -0.572 57.598 58.200 -0.050 0.000 1.046 49 S CB 1.199 64.450 63.200 0.084 0.000 1.004 49 S HN 1.043 nan 8.310 nan 0.000 0.483 50 L N 5.295 126.459 121.223 -0.099 0.000 2.342 50 L HA 0.983 5.323 4.340 0.000 0.000 0.271 50 L C -1.746 175.000 176.870 -0.207 0.000 1.008 50 L CA -0.669 54.092 54.840 -0.130 0.000 0.818 50 L CB 1.846 43.829 42.059 -0.126 0.000 1.296 50 L HN 0.656 nan 8.230 nan 0.000 0.427 51 L N 5.057 126.046 121.223 -0.390 0.000 2.562 51 L HA 0.553 4.893 4.340 0.000 0.000 0.266 51 L C -2.016 174.691 176.870 -0.271 0.000 0.949 51 L CA -0.200 54.405 54.840 -0.392 0.000 0.879 51 L CB 1.805 43.459 42.059 -0.676 0.000 1.278 51 L HN 0.619 nan 8.230 nan 0.000 0.404 52 L N 5.709 126.949 121.223 0.028 0.000 2.324 52 L HA 0.548 4.888 4.340 0.000 0.000 0.274 52 L C 0.243 177.252 176.870 0.231 0.000 1.012 52 L CA -0.668 54.251 54.840 0.131 0.000 0.859 52 L CB 1.165 43.433 42.059 0.348 0.000 1.224 52 L HN 0.617 nan 8.230 nan 0.000 0.429 53 R N 0.832 121.364 120.500 0.053 0.000 2.623 53 R HA -0.014 4.326 4.340 0.000 0.000 0.271 53 R C 1.540 177.878 176.300 0.062 0.000 1.043 53 R CA 0.332 56.445 56.100 0.021 0.000 1.083 53 R CB 0.793 31.078 30.300 -0.024 0.000 0.974 53 R HN 0.768 nan 8.270 nan 0.000 0.436 54 S N 2.034 117.598 115.700 -0.228 0.000 2.392 54 S HA -0.256 4.214 4.470 0.000 0.000 0.232 54 S C 1.245 175.787 174.600 -0.096 0.000 1.041 54 S CA 1.676 59.496 58.200 -0.634 0.000 1.026 54 S CB -0.219 62.370 63.200 -1.018 0.000 0.845 54 S HN 0.654 nan 8.310 nan 0.000 0.465 55 E N 1.870 122.047 120.200 -0.038 0.000 2.209 55 E HA 0.052 4.402 4.350 0.000 0.000 0.196 55 E C 2.228 178.859 176.600 0.052 0.000 0.993 55 E CA 0.989 57.402 56.400 0.021 0.000 0.819 55 E CB -1.034 28.666 29.700 0.002 0.000 0.745 55 E HN 0.688 nan 8.360 nan 0.000 0.477 56 G N 0.356 109.175 108.800 0.031 0.000 2.422 56 G HA2 -0.150 3.810 3.960 0.000 0.000 0.218 56 G HA3 -0.150 3.810 3.960 0.000 0.000 0.218 56 G C 0.092 174.933 174.900 -0.098 0.000 1.140 56 G CA -0.005 45.042 45.100 -0.089 0.000 0.775 56 G HN 0.095 nan 8.290 nan 0.000 0.545 57 F N 0.827 120.787 119.950 0.017 0.000 2.456 57 F HA 0.268 4.795 4.527 0.000 0.000 0.358 57 F C 1.519 177.373 175.800 0.089 0.000 1.095 57 F CA -0.562 57.481 58.000 0.070 0.000 1.216 57 F CB 1.153 40.250 39.000 0.162 0.000 1.125 57 F HN 0.127 nan 8.300 nan 0.000 0.549 58 E N 1.227 121.570 120.200 0.239 0.000 2.153 58 E HA -0.259 4.091 4.350 0.000 0.000 0.194 58 E C -0.111 176.649 176.600 0.266 0.000 0.988 58 E CA 1.077 57.590 56.400 0.189 0.000 0.811 58 E CB 0.099 29.878 29.700 0.132 0.000 0.746 58 E HN 0.615 nan 8.360 nan 0.000 0.466 59 H N -1.117 118.060 119.070 0.178 0.000 2.906 59 H HA 0.202 4.758 4.556 0.000 0.000 0.324 59 H C -2.182 173.231 175.328 0.141 0.000 0.973 59 H CA -0.805 55.319 56.048 0.127 0.000 1.321 59 H CB 0.322 30.122 29.762 0.064 0.000 1.535 59 H HN 0.007 nan 8.280 nan 0.000 0.518 60 Y N 5.960 126.140 120.300 -0.200 0.000 2.464 60 Y HA 0.404 4.954 4.550 0.000 0.000 0.326 60 Y C -0.675 175.000 175.900 -0.376 0.000 0.969 60 Y CA -0.742 57.164 58.100 -0.323 0.000 1.270 60 Y CB 0.454 38.814 38.460 -0.167 0.000 1.103 60 Y HN 0.537 nan 8.280 nan 0.000 0.491 61 R N 6.011 126.007 120.500 -0.840 0.000 2.310 61 R HA 0.470 4.810 4.340 0.000 0.000 0.316 61 R C -2.032 173.947 176.300 -0.534 0.000 1.004 61 R CA -0.128 55.639 56.100 -0.556 0.000 0.900 61 R CB 0.425 30.434 30.300 -0.485 0.000 1.152 61 R HN 0.736 nan 8.270 nan 0.000 0.513 62 C N 5.446 124.499 119.300 -0.412 0.000 2.383 62 C HA 0.343 4.803 4.460 0.000 0.000 0.330 62 C C 1.085 176.001 174.990 -0.122 0.000 1.168 62 C CA -0.674 58.169 59.018 -0.292 0.000 1.374 62 C CB 0.809 28.357 27.740 -0.321 0.000 2.014 62 C HN 0.837 nan 8.230 nan 0.000 0.439 63 D N 2.658 123.001 120.400 -0.094 0.000 2.077 63 D HA -0.042 4.598 4.640 0.000 0.000 0.197 63 D C 0.924 177.209 176.300 -0.024 0.000 0.983 63 D CA 1.295 55.267 54.000 -0.048 0.000 0.841 63 D CB 0.218 40.993 40.800 -0.043 0.000 0.992 63 D HN 0.774 nan 8.370 nan 0.000 0.450 64 R N 0.113 120.600 120.500 -0.022 0.000 2.912 64 R HA 0.382 4.722 4.340 0.000 0.000 0.262 64 R C -0.635 175.666 176.300 0.002 0.000 1.057 64 R CA -0.708 55.389 56.100 -0.005 0.000 0.981 64 R CB 0.936 31.232 30.300 -0.005 0.000 1.201 64 R HN -0.204 nan 8.270 nan 0.000 0.484 65 N N 1.080 119.788 118.700 0.013 0.000 2.434 65 N HA 0.118 4.858 4.740 0.000 0.000 0.268 65 N C -0.798 174.722 175.510 0.017 0.000 1.256 65 N CA -0.053 53.011 53.050 0.022 0.000 0.914 65 N CB 0.393 38.893 38.487 0.021 0.000 1.088 65 N HN 0.324 nan 8.380 nan 0.000 0.478 66 L N -0.313 120.926 121.223 0.028 0.000 2.388 66 L HA 0.706 5.046 4.340 0.000 0.000 0.264 66 L C -0.545 176.354 176.870 0.048 0.000 0.998 66 L CA -0.824 54.033 54.840 0.028 0.000 0.817 66 L CB 2.107 44.178 42.059 0.021 0.000 1.338 66 L HN 0.090 nan 8.230 nan 0.000 0.414 67 S N 2.990 118.714 115.700 0.039 0.000 2.473 67 S HA 0.772 5.242 4.470 0.000 0.000 0.307 67 S C -0.540 174.107 174.600 0.077 0.000 1.094 67 S CA -0.571 57.660 58.200 0.051 0.000 1.070 67 S CB 1.392 64.595 63.200 0.005 0.000 1.019 67 S HN 0.651 nan 8.310 nan 0.000 0.480 68 M N 2.782 122.464 119.600 0.136 0.000 2.125 68 M HA 0.368 4.848 4.480 0.000 0.000 0.321 68 M C 0.464 176.879 176.300 0.191 0.000 0.983 68 M CA -0.597 54.797 55.300 0.158 0.000 0.934 68 M CB 1.589 34.307 32.600 0.196 0.000 1.542 68 M HN 0.776 nan 8.290 nan 0.000 0.424 69 G N 5.357 114.236 108.800 0.131 0.000 2.358 69 G HA2 0.541 4.501 3.960 0.000 0.000 0.273 69 G HA3 0.541 4.501 3.960 0.000 0.000 0.273 69 G C -0.390 174.614 174.900 0.174 0.000 1.215 69 G CA -0.392 44.785 45.100 0.128 0.000 0.910 69 G HN 0.623 nan 8.290 nan 0.000 0.467 70 M N 2.726 122.463 119.600 0.228 0.000 2.327 70 M HA 0.205 4.685 4.480 0.000 0.000 0.298 70 M C -0.524 175.906 176.300 0.218 0.000 1.065 70 M CA -0.948 54.510 55.300 0.263 0.000 0.916 70 M CB 2.312 35.166 32.600 0.424 0.000 1.630 70 M HN 0.520 nan 8.290 nan 0.000 0.442 71 N N 3.909 122.718 118.700 0.181 0.000 2.405 71 N HA 0.143 4.883 4.740 0.000 0.000 0.260 71 N C 0.641 176.257 175.510 0.177 0.000 1.152 71 N CA 0.070 53.209 53.050 0.149 0.000 0.948 71 N CB 0.699 39.261 38.487 0.124 0.000 1.111 71 N HN 0.745 nan 8.380 nan 0.000 0.485 72 L N 3.168 124.493 121.223 0.171 0.000 2.079 72 L HA -0.103 4.237 4.340 0.000 0.000 0.210 72 L C 2.381 179.333 176.870 0.136 0.000 1.081 72 L CA 1.424 56.372 54.840 0.181 0.000 0.752 72 L CB -0.638 41.516 42.059 0.159 0.000 0.896 72 L HN 0.581 nan 8.230 nan 0.000 0.433 73 G N 0.131 108.997 108.800 0.110 0.000 2.440 73 G HA2 -0.276 3.684 3.960 0.000 0.000 0.218 73 G HA3 -0.276 3.684 3.960 0.000 0.000 0.218 73 G C 1.381 176.338 174.900 0.096 0.000 1.154 73 G CA 0.862 46.015 45.100 0.089 0.000 0.767 73 G HN 0.325 nan 8.290 nan 0.000 0.552 74 N N 0.113 118.884 118.700 0.118 0.000 2.084 74 N HA -0.073 4.667 4.740 0.000 0.000 0.190 74 N C 2.084 177.690 175.510 0.161 0.000 1.030 74 N CA 1.218 54.351 53.050 0.139 0.000 0.849 74 N CB -0.501 38.077 38.487 0.150 0.000 1.012 74 N HN 0.356 nan 8.380 nan 0.000 0.423 75 M N 0.181 119.884 119.600 0.172 0.000 2.108 75 M HA -0.153 4.327 4.480 0.000 0.000 0.261 75 M C 2.145 178.437 176.300 -0.013 0.000 1.066 75 M CA 1.400 56.775 55.300 0.126 0.000 1.107 75 M CB -0.089 32.588 32.600 0.127 0.000 1.356 75 M HN 0.094 nan 8.290 nan 0.000 0.406 76 S N 0.139 115.853 115.700 0.022 0.000 2.383 76 S HA -0.149 4.321 4.470 0.000 0.000 0.227 76 S C 1.778 176.370 174.600 -0.012 0.000 1.026 76 S CA 1.423 59.614 58.200 -0.015 0.000 0.981 76 S CB -0.169 63.042 63.200 0.019 0.000 0.818 76 S HN 0.520 nan 8.310 nan 0.000 0.472 77 K N 0.233 120.658 120.400 0.042 0.000 2.103 77 K HA -0.043 4.277 4.320 0.000 0.000 0.207 77 K C 2.206 178.849 176.600 0.070 0.000 1.048 77 K CA 1.625 57.950 56.287 0.062 0.000 0.930 77 K CB -0.210 32.351 32.500 0.102 0.000 0.716 77 K HN 0.470 nan 8.250 nan 0.000 0.444 78 M N 0.387 120.042 119.600 0.092 0.000 2.156 78 M HA -0.096 4.384 4.480 0.000 0.000 0.264 78 M C 2.083 178.311 176.300 -0.121 0.000 1.067 78 M CA 1.339 56.689 55.300 0.082 0.000 1.131 78 M CB -0.242 32.550 32.600 0.319 0.000 1.368 78 M HN 0.103 nan 8.290 nan 0.000 0.416 79 L N 0.166 121.282 121.223 -0.178 0.000 2.201 79 L HA -0.180 4.160 4.340 0.000 0.000 0.212 79 L C 2.488 179.130 176.870 -0.381 0.000 1.105 79 L CA 1.041 55.663 54.840 -0.364 0.000 0.775 79 L CB -0.715 41.137 42.059 -0.345 0.000 0.913 79 L HN 0.358 nan 8.230 nan 0.000 0.440 80 K N 0.024 120.298 120.400 -0.210 0.000 2.280 80 K HA -0.172 4.148 4.320 0.000 0.000 0.202 80 K C 1.898 178.396 176.600 -0.171 0.000 1.047 80 K CA 1.243 57.435 56.287 -0.158 0.000 0.942 80 K CB -0.064 32.395 32.500 -0.069 0.000 0.739 80 K HN 0.376 nan 8.250 nan 0.000 0.457 81 C N 0.773 119.957 119.300 -0.194 0.000 2.562 81 C HA 0.269 4.729 4.460 0.000 0.000 0.266 81 C C 1.187 176.053 174.990 -0.206 0.000 1.382 81 C CA -0.417 58.532 59.018 -0.116 0.000 1.742 81 C CB -1.008 26.708 27.740 -0.040 0.000 1.812 81 C HN 0.433 nan 8.230 nan 0.000 0.559 82 A N 0.725 123.171 122.820 -0.623 0.000 2.316 82 A HA 0.596 4.916 4.320 0.000 0.000 0.284 82 A C 0.617 177.966 177.584 -0.391 0.000 1.115 82 A CA 0.226 51.773 52.037 -0.816 0.000 0.812 82 A CB 0.124 18.073 19.000 -1.753 0.000 1.064 82 A HN 0.454 nan 8.150 nan 0.000 0.489 83 G N 0.051 108.709 108.800 -0.236 0.000 2.476 83 G HA2 0.319 4.279 3.960 0.000 0.000 0.269 83 G HA3 0.319 4.279 3.960 0.000 0.000 0.269 83 G C 0.369 175.174 174.900 -0.160 0.000 1.195 83 G CA -0.336 44.678 45.100 -0.143 0.000 0.843 83 G HN 0.856 nan 8.290 nan 0.000 0.545 84 N N 0.059 118.688 118.700 -0.120 0.000 2.289 84 N HA -0.105 4.635 4.740 0.000 0.000 0.184 84 N C 0.897 176.354 175.510 -0.088 0.000 1.016 84 N CA 0.939 53.924 53.050 -0.109 0.000 0.872 84 N CB 0.239 38.676 38.487 -0.082 0.000 0.973 84 N HN 0.416 nan 8.380 nan 0.000 0.433 85 D N 0.187 120.546 120.400 -0.068 0.000 2.349 85 D HA 0.015 4.655 4.640 0.000 0.000 0.215 85 D C -0.326 175.947 176.300 -0.044 0.000 1.016 85 D CA 0.452 54.423 54.000 -0.048 0.000 0.870 85 D CB -0.132 40.650 40.800 -0.031 0.000 0.917 85 D HN 0.183 nan 8.370 nan 0.000 0.524 86 D N 0.112 120.474 120.400 -0.063 0.000 2.382 86 D HA 0.120 4.760 4.640 0.000 0.000 0.240 86 D C 0.393 176.674 176.300 -0.032 0.000 1.146 86 D CA 0.108 54.083 54.000 -0.042 0.000 0.897 86 D CB 1.103 41.863 40.800 -0.066 0.000 1.197 86 D HN 0.023 nan 8.370 nan 0.000 0.432 87 I N 2.380 122.962 120.570 0.020 0.000 2.304 87 I HA 0.231 4.401 4.170 0.000 0.000 0.291 87 I C -0.022 176.149 176.117 0.091 0.000 1.018 87 I CA -0.367 60.957 61.300 0.039 0.000 1.260 87 I CB 0.633 38.663 38.000 0.051 0.000 1.390 87 I HN 0.077 nan 8.210 nan 0.000 0.475 88 I N 5.948 126.566 120.570 0.079 0.000 2.354 88 I HA 0.312 4.482 4.170 0.000 0.000 0.292 88 I C -0.157 176.053 176.117 0.155 0.000 0.989 88 I CA -0.243 61.152 61.300 0.159 0.000 1.188 88 I CB 1.544 39.589 38.000 0.076 0.000 1.342 88 I HN 0.469 nan 8.210 nan 0.000 0.457 89 T N 7.043 121.708 114.554 0.184 0.000 2.792 89 T HA 0.564 4.914 4.350 0.000 0.000 0.280 89 T C -0.104 174.676 174.700 0.134 0.000 0.990 89 T CA -0.364 61.814 62.100 0.131 0.000 0.960 89 T CB 1.229 70.158 68.868 0.102 0.000 0.939 89 T HN 0.271 nan 8.240 nan 0.000 0.439 90 I N 3.670 124.278 120.570 0.064 0.000 2.321 90 I HA 0.402 4.572 4.170 0.000 0.000 0.291 90 I C 0.233 176.311 176.117 -0.066 0.000 0.998 90 I CA -0.625 60.702 61.300 0.045 0.000 1.227 90 I CB 1.038 39.016 38.000 -0.036 0.000 1.368 90 I HN 0.321 nan 8.210 nan 0.000 0.466 91 K N 5.402 125.743 120.400 -0.097 0.000 2.324 91 K HA 0.872 5.192 4.320 0.000 0.000 0.253 91 K C -1.110 175.411 176.600 -0.133 0.000 0.932 91 K CA -0.757 55.465 56.287 -0.110 0.000 0.799 91 K CB 2.718 35.166 32.500 -0.087 0.000 1.154 91 K HN 0.690 nan 8.250 nan 0.000 0.425 92 A N 2.524 125.280 122.820 -0.106 0.000 2.491 92 A HA 0.309 4.629 4.320 0.000 0.000 0.293 92 A C -1.696 175.846 177.584 -0.070 0.000 1.047 92 A CA -0.919 51.064 52.037 -0.090 0.000 0.735 92 A CB 1.006 19.963 19.000 -0.072 0.000 1.281 92 A HN 0.626 nan 8.150 nan 0.000 0.398 93 D N 2.385 122.749 120.400 -0.061 0.000 2.280 93 D HA 0.214 4.854 4.640 0.000 0.000 0.243 93 D C 0.309 176.586 176.300 -0.037 0.000 1.129 93 D CA -0.079 53.893 54.000 -0.048 0.000 0.848 93 D CB 1.500 42.273 40.800 -0.044 0.000 1.107 93 D HN 0.487 nan 8.370 nan 0.000 0.471 94 D N 2.272 122.652 120.400 -0.033 0.000 2.248 94 D HA -0.171 4.469 4.640 0.000 0.000 0.191 94 D C 1.342 177.630 176.300 -0.019 0.000 1.013 94 D CA 1.231 55.216 54.000 -0.024 0.000 0.883 94 D CB 0.010 40.796 40.800 -0.023 0.000 0.915 94 D HN 0.522 nan 8.370 nan 0.000 0.448 95 G N -0.393 108.395 108.800 -0.021 0.000 4.198 95 G HA2 0.356 4.316 3.960 0.000 0.000 0.282 95 G HA3 0.356 4.316 3.960 0.000 0.000 0.282 95 G C -0.463 174.426 174.900 -0.020 0.000 1.262 95 G CA -0.157 44.932 45.100 -0.017 0.000 1.473 95 G HN 0.156 nan 8.290 nan 0.000 0.624 96 S N 0.056 115.743 115.700 -0.021 0.000 2.536 96 S HA 0.364 4.834 4.470 0.000 0.000 0.271 96 S C -0.123 174.464 174.600 -0.021 0.000 1.134 96 S CA -0.630 57.554 58.200 -0.025 0.000 0.897 96 S CB 1.539 64.717 63.200 -0.037 0.000 1.094 96 S HN 0.364 nan 8.310 nan 0.000 0.473 97 D N 2.007 122.396 120.400 -0.019 0.000 2.336 97 D HA 0.104 4.744 4.640 0.000 0.000 0.228 97 D C 0.539 176.828 176.300 -0.019 0.000 1.120 97 D CA -0.010 53.983 54.000 -0.011 0.000 0.839 97 D CB 0.097 40.894 40.800 -0.005 0.000 0.932 97 D HN 0.407 nan 8.370 nan 0.000 0.509 98 T N -1.826 112.705 114.554 -0.039 0.000 2.916 98 T HA 0.559 4.909 4.350 0.000 0.000 0.292 98 T C -1.016 173.620 174.700 -0.106 0.000 1.055 98 T CA -0.782 61.280 62.100 -0.064 0.000 1.009 98 T CB 2.327 71.154 68.868 -0.069 0.000 1.118 98 T HN -0.094 nan 8.240 nan 0.000 0.497 99 V N 2.147 121.956 119.914 -0.175 0.000 2.823 99 V HA 0.787 4.907 4.120 0.000 0.000 0.312 99 V C -0.693 175.111 176.094 -0.484 0.000 1.072 99 V CA -0.295 61.826 62.300 -0.298 0.000 0.937 99 V CB 2.463 34.097 31.823 -0.315 0.000 1.013 99 V HN 1.180 nan 8.190 nan 0.000 0.430 100 T N 6.610 120.871 114.554 -0.488 0.000 2.807 100 T HA 0.629 4.979 4.350 0.000 0.000 0.279 100 T C -0.991 173.419 174.700 -0.483 0.000 0.993 100 T CA 0.063 61.893 62.100 -0.450 0.000 0.970 100 T CB 0.880 69.619 68.868 -0.214 0.000 0.950 100 T HN 0.429 nan 8.240 nan 0.000 0.441 101 F N 3.357 123.278 119.950 -0.048 0.000 2.426 101 F HA 0.545 5.072 4.527 0.000 0.000 0.348 101 F C 0.306 175.941 175.800 -0.276 0.000 1.124 101 F CA -1.242 56.707 58.000 -0.085 0.000 1.008 101 F CB 1.373 40.356 39.000 -0.029 0.000 1.139 101 F HN 0.092 nan 8.300 nan 0.000 0.452 102 M N 4.329 123.949 119.600 0.032 0.000 2.268 102 M HA 0.421 4.901 4.480 0.000 0.000 0.344 102 M C -1.263 175.145 176.300 0.180 0.000 1.106 102 M CA -0.631 54.649 55.300 -0.033 0.000 1.010 102 M CB 1.433 34.058 32.600 0.042 0.000 1.649 102 M HN 0.313 nan 8.290 nan 0.000 0.443 103 F N 1.404 121.412 119.950 0.097 0.000 2.403 103 F HA 0.487 5.014 4.527 0.000 0.000 0.355 103 F C 0.324 176.151 175.800 0.046 0.000 1.119 103 F CA -1.308 56.716 58.000 0.039 0.000 1.007 103 F CB 0.909 39.907 39.000 -0.003 0.000 1.194 103 F HN 0.544 nan 8.300 nan 0.000 0.443 104 E N 1.917 122.243 120.200 0.209 0.000 2.187 104 E HA 0.521 4.871 4.350 0.000 0.000 0.268 104 E C -0.632 176.020 176.600 0.086 0.000 0.896 104 E CA -0.563 55.912 56.400 0.124 0.000 0.766 104 E CB 1.516 31.271 29.700 0.091 0.000 1.142 104 E HN 0.599 nan 8.360 nan 0.000 0.408 105 S N 3.370 119.111 115.700 0.069 0.000 2.603 105 S HA 0.205 4.675 4.470 0.000 0.000 0.268 105 S C -1.890 172.729 174.600 0.031 0.000 1.317 105 S CA -1.020 57.206 58.200 0.043 0.000 1.012 105 S CB 1.148 64.372 63.200 0.039 0.000 0.926 105 S HN 0.434 nan 8.310 nan 0.000 0.539 106 P HA -0.120 nan 4.420 nan 0.000 0.215 106 P C 1.730 179.040 177.300 0.015 0.000 1.157 106 P CA 1.952 65.060 63.100 0.014 0.000 0.874 106 P CB -0.376 31.328 31.700 0.007 0.000 0.790 107 T N -4.661 109.902 114.554 0.015 0.000 3.085 107 T HA -0.059 4.291 4.350 0.000 0.000 0.263 107 T C 1.105 175.815 174.700 0.017 0.000 1.127 107 T CA 0.484 62.593 62.100 0.014 0.000 1.103 107 T CB -0.839 68.036 68.868 0.012 0.000 0.921 107 T HN 0.176 nan 8.240 nan 0.000 0.510 108 Q N 0.256 120.070 119.800 0.023 0.000 2.424 108 Q HA -0.191 4.149 4.340 0.000 0.000 0.234 108 Q C 0.259 176.276 176.000 0.027 0.000 0.748 108 Q CA 0.925 56.744 55.803 0.027 0.000 1.286 108 Q CB -1.782 26.969 28.738 0.021 0.000 1.494 108 Q HN 0.854 nan 8.270 nan 0.000 0.683 109 D N 1.077 121.492 120.400 0.026 0.000 2.378 109 D HA -0.043 4.597 4.640 0.000 0.000 0.222 109 D C 0.493 176.813 176.300 0.033 0.000 0.980 109 D CA 1.470 55.485 54.000 0.025 0.000 0.907 109 D CB 0.130 40.943 40.800 0.021 0.000 0.899 109 D HN 0.384 nan 8.370 nan 0.000 0.527 110 K N 0.178 120.604 120.400 0.044 0.000 2.553 110 K HA 0.525 4.845 4.320 0.000 0.000 0.250 110 K C -1.697 174.949 176.600 0.076 0.000 0.953 110 K CA -0.661 55.661 56.287 0.059 0.000 0.800 110 K CB 1.310 33.850 32.500 0.066 0.000 1.243 110 K HN -0.011 nan 8.250 nan 0.000 0.435 111 I N 3.056 123.670 120.570 0.074 0.000 2.466 111 I HA 0.670 4.840 4.170 0.000 0.000 0.289 111 I C -0.789 175.380 176.117 0.088 0.000 1.026 111 I CA -1.185 60.163 61.300 0.080 0.000 1.078 111 I CB 2.191 40.220 38.000 0.048 0.000 1.249 111 I HN 0.885 nan 8.210 nan 0.000 0.429 112 A N 4.492 127.382 122.820 0.118 0.000 2.350 112 A HA 0.649 4.969 4.320 0.000 0.000 0.324 112 A C -1.294 176.299 177.584 0.015 0.000 1.118 112 A CA -0.483 51.631 52.037 0.127 0.000 0.783 112 A CB 1.493 20.687 19.000 0.323 0.000 1.236 112 A HN 0.669 nan 8.150 nan 0.000 0.457 113 D N 1.664 122.057 120.400 -0.012 0.000 2.481 113 D HA 0.545 5.185 4.640 0.000 0.000 0.246 113 D C -1.825 174.401 176.300 -0.124 0.000 1.109 113 D CA -0.012 53.946 54.000 -0.070 0.000 0.845 113 D CB 0.666 41.413 40.800 -0.088 0.000 1.160 113 D HN 0.193 nan 8.370 nan 0.000 0.534 114 F N 2.292 122.077 119.950 -0.275 0.000 2.427 114 F HA 0.319 4.846 4.527 0.000 0.000 0.348 114 F C 0.593 176.310 175.800 -0.139 0.000 1.125 114 F CA -0.658 57.250 58.000 -0.154 0.000 0.989 114 F CB 1.599 40.535 39.000 -0.107 0.000 1.165 114 F HN 0.084 nan 8.300 nan 0.000 0.442 115 E N 4.828 125.005 120.200 -0.039 0.000 2.158 115 E HA 0.513 4.863 4.350 0.000 0.000 0.271 115 E C -0.834 175.743 176.600 -0.039 0.000 0.911 115 E CA -0.710 55.631 56.400 -0.098 0.000 0.767 115 E CB 2.893 32.526 29.700 -0.112 0.000 1.120 115 E HN 0.553 nan 8.360 nan 0.000 0.405 116 M N 2.227 121.779 119.600 -0.080 0.000 2.530 116 M HA 0.312 4.792 4.480 0.000 0.000 0.307 116 M C -1.051 175.235 176.300 -0.023 0.000 1.161 116 M CA -1.048 54.254 55.300 0.005 0.000 0.903 116 M CB 1.760 34.413 32.600 0.088 0.000 1.711 116 M HN 0.125 nan 8.290 nan 0.000 0.451 117 K N 3.600 124.009 120.400 0.016 0.000 2.249 117 K HA 0.480 4.800 4.320 0.000 0.000 0.280 117 K C -0.652 175.969 176.600 0.034 0.000 1.033 117 K CA -0.196 56.098 56.287 0.011 0.000 0.946 117 K CB 0.615 33.126 32.500 0.018 0.000 1.005 117 K HN 0.682 nan 8.250 nan 0.000 0.469 118 L N 2.922 124.161 121.223 0.025 0.000 2.454 118 L HA 0.467 4.807 4.340 0.000 0.000 0.256 118 L C 0.763 177.665 176.870 0.053 0.000 1.136 118 L CA -0.644 54.226 54.840 0.050 0.000 0.804 118 L CB 0.497 42.580 42.059 0.039 0.000 1.181 118 L HN 0.575 nan 8.230 nan 0.000 0.469 119 M N -0.958 118.682 119.600 0.066 0.000 2.719 119 M HA 0.545 5.025 4.480 0.000 0.000 0.291 119 M C -1.516 174.814 176.300 0.050 0.000 1.264 119 M CA -0.891 54.442 55.300 0.056 0.000 0.811 119 M CB 1.997 34.636 32.600 0.065 0.000 1.756 119 M HN 0.200 nan 8.290 nan 0.000 0.464 120 D N 1.336 121.760 120.400 0.040 0.000 2.274 120 D HA 0.622 5.262 4.640 0.000 0.000 0.239 120 D C -1.504 174.815 176.300 0.032 0.000 1.104 120 D CA -0.123 53.896 54.000 0.031 0.000 0.840 120 D CB 0.727 41.541 40.800 0.022 0.000 1.100 120 D HN 0.616 nan 8.370 nan 0.000 0.477 121 I N 2.885 123.471 120.570 0.027 0.000 2.478 121 I HA 0.195 4.365 4.170 0.000 0.000 0.287 121 I C -0.481 175.640 176.117 0.006 0.000 1.042 121 I CA -0.806 60.508 61.300 0.024 0.000 1.067 121 I CB 2.038 40.057 38.000 0.032 0.000 1.233 121 I HN 0.158 nan 8.210 nan 0.000 0.431 122 D N 5.649 126.054 120.400 0.009 0.000 2.441 122 D HA 0.158 4.798 4.640 0.000 0.000 0.221 122 D C -0.006 176.295 176.300 0.002 0.000 1.156 122 D CA 0.130 54.129 54.000 -0.002 0.000 0.896 122 D CB 1.220 42.025 40.800 0.010 0.000 1.028 122 D HN 0.542 nan 8.370 nan 0.000 0.509 123 S N 1.616 117.300 115.700 -0.027 0.000 2.562 123 S HA 0.227 4.697 4.470 0.000 0.000 0.275 123 S C 0.207 174.817 174.600 0.017 0.000 1.281 123 S CA -0.864 57.338 58.200 0.003 0.000 1.045 123 S CB 2.396 65.599 63.200 0.004 0.000 0.962 123 S HN 0.393 nan 8.310 nan 0.000 0.503 124 E N 1.821 122.062 120.200 0.068 0.000 2.079 124 E HA 0.103 4.452 4.350 0.000 0.000 0.252 124 E C -0.719 175.952 176.600 0.118 0.000 0.992 124 E CA -0.434 56.006 56.400 0.066 0.000 0.829 124 E CB 0.035 29.767 29.700 0.054 0.000 1.158 124 E HN 0.753 nan 8.360 nan 0.000 0.435 125 H N 4.819 123.857 119.070 -0.053 0.000 2.944 125 H HA 0.126 4.682 4.556 0.000 0.000 0.278 125 H C 0.108 175.394 175.328 -0.069 0.000 1.083 125 H CA -0.378 55.629 56.048 -0.069 0.000 1.479 125 H CB 0.708 30.434 29.762 -0.059 0.000 1.486 125 H HN 0.358 nan 8.280 nan 0.000 0.493 126 L N 2.738 123.930 121.223 -0.052 0.000 2.371 126 L HA 0.198 4.538 4.340 0.000 0.000 0.272 126 L C 1.153 177.965 176.870 -0.097 0.000 1.124 126 L CA -0.517 54.275 54.840 -0.080 0.000 0.816 126 L CB 0.929 42.907 42.059 -0.134 0.000 1.129 126 L HN 0.680 nan 8.230 nan 0.000 0.448 127 G N 4.276 113.037 108.800 -0.065 0.000 2.356 127 G HA2 0.502 4.462 3.960 0.000 0.000 0.300 127 G HA3 0.502 4.462 3.960 0.000 0.000 0.300 127 G C -0.333 174.515 174.900 -0.086 0.000 1.107 127 G CA -0.420 44.645 45.100 -0.060 0.000 0.960 127 G HN 0.478 nan 8.290 nan 0.000 0.418 128 I N 4.029 124.532 120.570 -0.112 0.000 2.307 128 I HA 0.195 4.365 4.170 0.000 0.000 0.289 128 I C -1.827 174.261 176.117 -0.048 0.000 1.021 128 I CA -1.644 59.584 61.300 -0.119 0.000 1.224 128 I CB 1.660 39.523 38.000 -0.229 0.000 1.376 128 I HN 0.294 nan 8.210 nan 0.000 0.470 129 P HA 0.115 nan 4.420 nan 0.000 0.275 129 P C -0.455 176.841 177.300 -0.007 0.000 1.227 129 P CA -0.371 62.715 63.100 -0.023 0.000 0.781 129 P CB 0.551 32.230 31.700 -0.035 0.000 0.906 130 D N 0.689 121.086 120.400 -0.005 0.000 2.414 130 D HA 0.371 5.011 4.640 0.000 0.000 0.242 130 D C -0.575 175.699 176.300 -0.043 0.000 1.129 130 D CA 0.436 54.439 54.000 0.006 0.000 0.885 130 D CB 0.923 41.725 40.800 0.004 0.000 1.198 130 D HN 0.401 nan 8.370 nan 0.000 0.437 131 A N 2.538 125.315 122.820 -0.071 0.000 2.566 131 A HA 0.429 4.749 4.320 0.000 0.000 0.292 131 A C -0.855 176.582 177.584 -0.244 0.000 1.112 131 A CA -0.659 51.231 52.037 -0.245 0.000 0.707 131 A CB 1.640 20.329 19.000 -0.519 0.000 1.302 131 A HN 0.444 nan 8.150 nan 0.000 0.409 132 E N 0.596 120.644 120.200 -0.254 0.000 2.035 132 E HA 0.498 4.848 4.350 0.000 0.000 0.271 132 E C -1.739 174.742 176.600 -0.198 0.000 0.953 132 E CA -0.003 56.327 56.400 -0.117 0.000 0.777 132 E CB -0.079 29.600 29.700 -0.036 0.000 1.104 132 E HN 0.407 nan 8.360 nan 0.000 0.408 133 Y N 2.450 122.735 120.300 -0.026 0.000 2.359 133 Y HA 0.084 4.634 4.550 0.000 0.000 0.330 133 Y C 1.436 177.365 175.900 0.049 0.000 1.143 133 Y CA 0.313 58.375 58.100 -0.063 0.000 1.318 133 Y CB 0.826 39.240 38.460 -0.076 0.000 1.234 133 Y HN 0.692 nan 8.280 nan 0.000 0.522 134 H N 0.203 119.342 119.070 0.115 0.000 2.456 134 H HA -0.001 4.555 4.556 0.000 0.000 0.296 134 H C -0.018 175.345 175.328 0.059 0.000 1.079 134 H CA 0.717 56.802 56.048 0.061 0.000 1.322 134 H CB 0.382 30.169 29.762 0.042 0.000 1.388 134 H HN 0.347 nan 8.280 nan 0.000 0.538 135 S N 0.298 116.110 115.700 0.186 0.000 2.572 135 S HA 0.459 4.929 4.470 0.000 0.000 0.274 135 S C -0.863 173.756 174.600 0.032 0.000 1.150 135 S CA -0.736 57.517 58.200 0.088 0.000 0.944 135 S CB 2.186 65.424 63.200 0.062 0.000 1.071 135 S HN 0.110 nan 8.310 nan 0.000 0.479 136 I N 2.311 122.879 120.570 -0.003 0.000 2.499 136 I HA 0.520 4.690 4.170 0.000 0.000 0.288 136 I C -1.108 174.970 176.117 -0.065 0.000 1.048 136 I CA -0.948 60.315 61.300 -0.062 0.000 1.062 136 I CB 2.054 40.020 38.000 -0.057 0.000 1.238 136 I HN 0.257 nan 8.210 nan 0.000 0.426 137 V N 6.273 126.128 119.914 -0.098 0.000 2.407 137 V HA 0.449 4.569 4.120 0.000 0.000 0.291 137 V C -0.157 175.870 176.094 -0.112 0.000 1.018 137 V CA -0.607 61.650 62.300 -0.071 0.000 0.842 137 V CB 1.891 33.698 31.823 -0.026 0.000 0.996 137 V HN 0.664 nan 8.190 nan 0.000 0.426 138 R N 6.474 126.923 120.500 -0.084 0.000 2.295 138 R HA 0.828 5.168 4.340 0.000 0.000 0.324 138 R C -0.524 175.739 176.300 -0.062 0.000 0.968 138 R CA -0.354 55.685 56.100 -0.101 0.000 0.837 138 R CB 1.120 31.370 30.300 -0.083 0.000 1.133 138 R HN 0.891 nan 8.270 nan 0.000 0.450 139 M N 2.104 121.660 119.600 -0.075 0.000 2.664 139 M HA 0.640 5.120 4.480 0.000 0.000 0.279 139 M C -2.758 173.532 176.300 -0.017 0.000 1.275 139 M CA -2.646 52.641 55.300 -0.022 0.000 0.829 139 M CB 2.525 35.137 32.600 0.020 0.000 1.727 139 M HN 0.203 nan 8.290 nan 0.000 0.459 140 P HA 0.134 nan 4.420 nan 0.000 0.267 140 P C 0.377 177.719 177.300 0.070 0.000 1.205 140 P CA 0.023 63.142 63.100 0.032 0.000 0.765 140 P CB 0.949 32.668 31.700 0.032 0.000 0.828 141 S N 2.614 118.371 115.700 0.096 0.000 2.370 141 S HA -0.179 4.291 4.470 0.000 0.000 0.226 141 S C 2.218 176.931 174.600 0.189 0.000 1.033 141 S CA 1.536 59.855 58.200 0.197 0.000 1.011 141 S CB -1.789 61.578 63.200 0.278 0.000 0.852 141 S HN 0.529 nan 8.310 nan 0.000 0.457 142 G N 1.519 110.383 108.800 0.108 0.000 2.450 142 G HA2 -0.219 3.741 3.960 0.000 0.000 0.220 142 G HA3 -0.219 3.741 3.960 0.000 0.000 0.220 142 G C 1.422 176.342 174.900 0.034 0.000 1.130 142 G CA 1.088 46.224 45.100 0.060 0.000 0.760 142 G HN 0.603 nan 8.290 nan 0.000 0.557 143 E N 0.052 120.279 120.200 0.046 0.000 2.107 143 E HA -0.074 4.276 4.350 0.000 0.000 0.191 143 E C 1.949 178.549 176.600 -0.000 0.000 0.982 143 E CA 0.493 56.901 56.400 0.013 0.000 0.809 143 E CB -0.528 29.186 29.700 0.023 0.000 0.756 143 E HN 0.313 nan 8.360 nan 0.000 0.459 144 F N 0.408 120.302 119.950 -0.094 0.000 2.186 144 F HA -0.066 4.461 4.527 0.000 0.000 0.299 144 F C 2.470 178.203 175.800 -0.112 0.000 1.090 144 F CA 1.588 59.504 58.000 -0.140 0.000 1.307 144 F CB -0.859 38.096 39.000 -0.075 0.000 1.019 144 F HN 0.080 nan 8.300 nan 0.000 0.489 145 S N 0.111 115.734 115.700 -0.128 0.000 2.368 145 S HA -0.176 4.294 4.470 0.000 0.000 0.225 145 S C 2.283 176.742 174.600 -0.234 0.000 1.030 145 S CA 1.337 59.415 58.200 -0.202 0.000 0.999 145 S CB -0.279 62.895 63.200 -0.044 0.000 0.844 145 S HN 0.459 nan 8.310 nan 0.000 0.459 146 R N 0.063 120.464 120.500 -0.165 0.000 2.115 146 R HA 0.112 4.452 4.340 0.000 0.000 0.226 146 R C 2.244 178.426 176.300 -0.196 0.000 1.100 146 R CA 1.307 57.319 56.100 -0.147 0.000 0.980 146 R CB -0.330 29.915 30.300 -0.092 0.000 0.875 146 R HN 0.471 nan 8.270 nan 0.000 0.445 147 I N -0.049 120.355 120.570 -0.277 0.000 2.163 147 I HA -0.349 3.821 4.170 0.000 0.000 0.240 147 I C 2.320 178.238 176.117 -0.331 0.000 1.081 147 I CA 1.121 62.224 61.300 -0.328 0.000 1.353 147 I CB -0.304 37.382 38.000 -0.523 0.000 1.054 147 I HN 0.256 nan 8.210 nan 0.000 0.407 148 C N 0.550 119.572 119.300 -0.465 0.000 2.432 148 C HA -0.180 4.280 4.460 0.000 0.000 0.277 148 C C 2.839 177.683 174.990 -0.244 0.000 1.249 148 C CA 0.847 59.636 59.018 -0.382 0.000 1.725 148 C CB -0.986 26.425 27.740 -0.549 0.000 2.028 148 C HN 0.456 nan 8.230 nan 0.000 0.477 149 K N 0.920 121.180 120.400 -0.232 0.000 2.032 149 K HA -0.200 4.120 4.320 0.000 0.000 0.209 149 K C 1.541 178.068 176.600 -0.122 0.000 1.048 149 K CA 2.100 58.291 56.287 -0.160 0.000 0.927 149 K CB -0.265 32.150 32.500 -0.141 0.000 0.712 149 K HN 0.404 nan 8.250 nan 0.000 0.441 150 D N 0.896 121.224 120.400 -0.120 0.000 2.084 150 D HA -0.161 4.479 4.640 0.000 0.000 0.194 150 D C 2.027 178.285 176.300 -0.069 0.000 0.990 150 D CA 1.152 55.101 54.000 -0.085 0.000 0.826 150 D CB -0.266 40.486 40.800 -0.081 0.000 0.971 150 D HN 0.243 nan 8.370 nan 0.000 0.453 151 L N 1.045 122.223 121.223 -0.076 0.000 2.191 151 L HA -0.126 4.214 4.340 0.000 0.000 0.212 151 L C 2.398 179.245 176.870 -0.037 0.000 1.103 151 L CA 1.151 55.967 54.840 -0.040 0.000 0.769 151 L CB -0.492 41.555 42.059 -0.019 0.000 0.908 151 L HN 0.061 nan 8.230 nan 0.000 0.438 152 S N -1.148 114.514 115.700 -0.063 0.000 2.515 152 S HA -0.100 4.370 4.470 0.000 0.000 0.231 152 S C 1.991 176.561 174.600 -0.050 0.000 0.987 152 S CA 0.726 58.891 58.200 -0.059 0.000 0.936 152 S CB -0.291 62.856 63.200 -0.088 0.000 0.766 152 S HN 0.504 nan 8.310 nan 0.000 0.528 153 S N 0.654 116.325 115.700 -0.049 0.000 2.562 153 S HA 0.222 4.692 4.470 0.000 0.000 0.221 153 S C 1.477 176.060 174.600 -0.028 0.000 0.975 153 S CA -0.032 58.144 58.200 -0.040 0.000 0.918 153 S CB -0.364 62.811 63.200 -0.042 0.000 0.772 153 S HN 0.462 nan 8.310 nan 0.000 0.531 154 I N 0.981 121.538 120.570 -0.023 0.000 3.194 154 I HA 0.397 4.567 4.170 0.000 0.000 0.271 154 I C 1.392 177.504 176.117 -0.007 0.000 1.150 154 I CA 0.783 62.076 61.300 -0.012 0.000 1.440 154 I CB -1.066 36.931 38.000 -0.006 0.000 1.276 154 I HN 0.467 nan 8.210 nan 0.000 0.457 155 G N -0.048 108.748 108.800 -0.006 0.000 2.788 155 G HA2 0.391 4.351 3.960 0.000 0.000 0.293 155 G HA3 0.391 4.351 3.960 0.000 0.000 0.293 155 G C -0.699 174.200 174.900 -0.001 0.000 1.392 155 G CA -0.172 44.929 45.100 0.001 0.000 0.810 155 G HN -0.047 nan 8.290 nan 0.000 0.508 156 D N -0.551 119.855 120.400 0.009 0.000 2.392 156 D HA 0.176 4.816 4.640 0.000 0.000 0.206 156 D C 0.462 176.785 176.300 0.039 0.000 1.046 156 D CA 0.879 54.886 54.000 0.011 0.000 0.865 156 D CB 0.884 41.691 40.800 0.012 0.000 0.969 156 D HN 0.229 nan 8.370 nan 0.000 0.509 157 T N 0.455 115.039 114.554 0.050 0.000 2.861 157 T HA 0.447 4.797 4.350 0.000 0.000 0.287 157 T C -0.753 174.004 174.700 0.094 0.000 1.003 157 T CA -0.561 61.586 62.100 0.078 0.000 0.977 157 T CB 3.054 71.955 68.868 0.056 0.000 0.996 157 T HN -0.265 nan 8.240 nan 0.000 0.448 158 V N 3.740 123.745 119.914 0.151 0.000 2.495 158 V HA 0.628 4.748 4.120 0.000 0.000 0.298 158 V C -0.827 175.384 176.094 0.196 0.000 1.031 158 V CA -0.551 61.861 62.300 0.186 0.000 0.871 158 V CB 1.644 33.618 31.823 0.253 0.000 0.988 158 V HN 0.735 nan 8.190 nan 0.000 0.432 159 V N 8.444 128.440 119.914 0.137 0.000 2.333 159 V HA 0.462 4.582 4.120 0.000 0.000 0.274 159 V C 0.056 176.193 176.094 0.070 0.000 1.028 159 V CA -0.255 62.093 62.300 0.079 0.000 0.851 159 V CB 1.216 33.056 31.823 0.029 0.000 1.000 159 V HN 0.691 nan 8.190 nan 0.000 0.456 160 I N 5.399 126.018 120.570 0.081 0.000 2.328 160 I HA 0.425 4.595 4.170 0.000 0.000 0.287 160 I C 0.200 176.263 176.117 -0.091 0.000 1.012 160 I CA 0.063 61.307 61.300 -0.094 0.000 1.195 160 I CB 1.439 39.444 38.000 0.009 0.000 1.350 160 I HN 0.670 nan 8.210 nan 0.000 0.464 161 S N 5.666 121.271 115.700 -0.159 0.000 2.532 161 S HA 0.740 5.210 4.470 0.000 0.000 0.299 161 S C -0.728 173.807 174.600 -0.109 0.000 1.105 161 S CA -0.734 57.412 58.200 -0.090 0.000 1.018 161 S CB 1.898 65.066 63.200 -0.052 0.000 1.021 161 S HN 0.228 nan 8.310 nan 0.000 0.483 162 V N 3.237 123.113 119.914 -0.064 0.000 2.459 162 V HA 0.818 4.938 4.120 0.000 0.000 0.295 162 V C 0.601 176.683 176.094 -0.021 0.000 1.029 162 V CA -0.193 62.078 62.300 -0.050 0.000 0.874 162 V CB 0.918 32.721 31.823 -0.033 0.000 0.985 162 V HN 1.199 nan 8.190 nan 0.000 0.438 163 T N 0.815 115.358 114.554 -0.020 0.000 2.669 163 T HA 0.411 4.761 4.350 0.000 0.000 0.283 163 T C 0.812 175.508 174.700 -0.007 0.000 1.019 163 T CA -0.314 61.780 62.100 -0.010 0.000 1.039 163 T CB 1.694 70.555 68.868 -0.010 0.000 1.374 163 T HN 0.605 nan 8.240 nan 0.000 0.523 164 K N 0.041 120.438 120.400 -0.005 0.000 2.283 164 K HA 0.004 4.324 4.320 0.000 0.000 0.202 164 K C 1.006 177.605 176.600 -0.001 0.000 1.048 164 K CA 1.078 57.364 56.287 -0.003 0.000 0.948 164 K CB -0.113 32.384 32.500 -0.004 0.000 0.742 164 K HN 0.403 nan 8.250 nan 0.000 0.458 165 E N 1.258 121.457 120.200 -0.001 0.000 2.445 165 E HA 0.130 4.480 4.350 0.000 0.000 0.189 165 E C 0.825 177.428 176.600 0.005 0.000 1.069 165 E CA 0.624 57.026 56.400 0.003 0.000 0.871 165 E CB 0.420 30.122 29.700 0.003 0.000 0.991 165 E HN 0.548 nan 8.360 nan 0.000 0.481 166 G N 0.139 108.940 108.800 0.001 0.000 2.447 166 G HA2 -0.211 3.749 3.960 0.000 0.000 0.220 166 G HA3 -0.211 3.749 3.960 0.000 0.000 0.220 166 G C -1.069 173.822 174.900 -0.014 0.000 1.261 166 G CA -0.357 44.745 45.100 0.005 0.000 1.000 166 G HN 0.205 nan 8.290 nan 0.000 0.515 167 V N 0.674 120.581 119.914 -0.012 0.000 2.459 167 V HA 0.815 4.935 4.120 0.000 0.000 0.295 167 V C 0.090 176.125 176.094 -0.098 0.000 1.029 167 V CA -0.009 62.235 62.300 -0.093 0.000 0.874 167 V CB 1.296 33.047 31.823 -0.119 0.000 0.985 167 V HN 1.055 nan 8.190 nan 0.000 0.438 168 K N 5.619 125.906 120.400 -0.188 0.000 2.270 168 K HA 0.608 4.928 4.320 0.000 0.000 0.255 168 K C -1.798 174.658 176.600 -0.240 0.000 0.936 168 K CA -0.528 55.702 56.287 -0.096 0.000 0.809 168 K CB 1.448 33.934 32.500 -0.023 0.000 1.131 168 K HN 0.579 nan 8.250 nan 0.000 0.427 169 F N 2.475 122.462 119.950 0.061 0.000 2.427 169 F HA 0.327 4.854 4.527 0.000 0.000 0.348 169 F C -0.173 175.656 175.800 0.049 0.000 1.125 169 F CA -0.506 57.537 58.000 0.071 0.000 0.989 169 F CB 1.955 41.000 39.000 0.075 0.000 1.165 169 F HN 0.473 nan 8.300 nan 0.000 0.442 170 S N 1.172 116.982 115.700 0.182 0.000 2.568 170 S HA 0.887 5.357 4.470 0.000 0.000 0.293 170 S C -0.668 173.993 174.600 0.101 0.000 1.089 170 S CA -0.789 57.482 58.200 0.118 0.000 0.945 170 S CB 2.353 65.595 63.200 0.071 0.000 1.077 170 S HN 0.548 nan 8.310 nan 0.000 0.485 171 T N -0.257 114.340 114.554 0.072 0.000 2.816 171 T HA 0.793 5.143 4.350 0.000 0.000 0.299 171 T C -1.816 172.905 174.700 0.035 0.000 1.230 171 T CA -0.231 61.902 62.100 0.055 0.000 1.007 171 T CB 1.466 70.365 68.868 0.050 0.000 1.289 171 T HN 1.552 nan 8.240 nan 0.000 0.508 172 A N 0.665 123.501 122.820 0.026 0.000 2.520 172 A HA 0.928 5.248 4.320 0.000 0.000 0.298 172 A C -0.167 177.425 177.584 0.013 0.000 1.051 172 A CA -0.035 52.013 52.037 0.018 0.000 0.690 172 A CB 1.555 20.565 19.000 0.016 0.000 1.281 172 A HN 1.339 nan 8.150 nan 0.000 0.402 173 G N -0.340 108.465 108.800 0.008 0.000 2.749 173 G HA2 0.512 4.472 3.960 0.000 0.000 0.300 173 G HA3 0.512 4.472 3.960 0.000 0.000 0.300 173 G C -0.575 174.327 174.900 0.003 0.000 1.352 173 G CA -0.068 45.035 45.100 0.004 0.000 0.789 173 G HN 0.390 nan 8.290 nan 0.000 0.509 174 D N -0.080 120.320 120.400 0.000 0.000 2.117 174 D HA -0.139 4.501 4.640 0.000 0.000 0.197 174 D C 2.440 178.740 176.300 -0.001 0.000 0.987 174 D CA 1.597 55.597 54.000 -0.000 0.000 0.829 174 D CB -0.112 40.687 40.800 -0.002 0.000 0.961 174 D HN 0.469 nan 8.370 nan 0.000 0.460 175 I N -2.614 117.955 120.570 -0.002 0.000 2.928 175 I HA 0.229 4.399 4.170 0.000 0.000 0.266 175 I C 1.012 177.129 176.117 -0.000 0.000 1.234 175 I CA 0.781 62.080 61.300 -0.002 0.000 1.483 175 I CB 0.129 38.127 38.000 -0.005 0.000 1.097 175 I HN 0.028 nan 8.210 nan 0.000 0.455 176 G N 0.807 109.608 108.800 0.001 0.000 2.332 176 G HA2 0.241 4.201 3.960 0.000 0.000 0.265 176 G HA3 0.241 4.201 3.960 0.000 0.000 0.265 176 G C -0.677 174.227 174.900 0.006 0.000 1.329 176 G CA -0.136 44.966 45.100 0.004 0.000 0.949 176 G HN 0.448 nan 8.290 nan 0.000 0.476 177 T N -2.326 112.233 114.554 0.009 0.000 2.930 177 T HA 0.996 5.346 4.350 0.000 0.000 0.290 177 T C -0.242 174.468 174.700 0.017 0.000 1.052 177 T CA 0.320 62.429 62.100 0.014 0.000 1.017 177 T CB 1.906 70.784 68.868 0.016 0.000 1.137 177 T HN 2.446 nan 8.240 nan 0.000 0.511 178 A N 1.937 124.772 122.820 0.025 0.000 2.547 178 A HA 0.786 5.106 4.320 0.000 0.000 0.297 178 A C -1.277 176.336 177.584 0.048 0.000 1.056 178 A CA -1.081 50.973 52.037 0.030 0.000 0.688 178 A CB 1.318 20.331 19.000 0.022 0.000 1.282 178 A HN 1.318 nan 8.150 nan 0.000 0.400 179 N N 0.415 119.148 118.700 0.055 0.000 2.287 179 N HA 0.644 5.384 4.740 0.000 0.000 0.289 179 N C -1.634 173.931 175.510 0.092 0.000 1.066 179 N CA -0.502 52.597 53.050 0.082 0.000 0.841 179 N CB 1.233 39.759 38.487 0.065 0.000 1.599 179 N HN 0.456 nan 8.380 nan 0.000 0.476 180 I N 1.812 122.471 120.570 0.149 0.000 2.382 180 I HA 0.364 4.534 4.170 0.000 0.000 0.285 180 I C -0.729 175.518 176.117 0.217 0.000 1.007 180 I CA -1.238 60.154 61.300 0.153 0.000 1.142 180 I CB 1.798 39.872 38.000 0.123 0.000 1.289 180 I HN 0.308 nan 8.210 nan 0.000 0.453 181 V N 7.502 127.499 119.914 0.138 0.000 2.394 181 V HA 0.428 4.548 4.120 0.000 0.000 0.282 181 V C 0.103 176.269 176.094 0.120 0.000 1.031 181 V CA -0.420 61.952 62.300 0.120 0.000 0.881 181 V CB 1.625 33.488 31.823 0.067 0.000 0.982 181 V HN 0.489 nan 8.190 nan 0.000 0.451 182 L N 6.126 127.435 121.223 0.142 0.000 2.329 182 L HA 0.722 5.062 4.340 0.000 0.000 0.279 182 L C -0.131 176.786 176.870 0.078 0.000 1.014 182 L CA -0.659 54.254 54.840 0.121 0.000 0.814 182 L CB 2.052 44.219 42.059 0.180 0.000 1.257 182 L HN 0.603 nan 8.230 nan 0.000 0.424 183 R N 1.367 121.900 120.500 0.056 0.000 2.771 183 R HA 0.417 4.757 4.340 0.000 0.000 0.274 183 R C -1.233 175.085 176.300 0.031 0.000 0.987 183 R CA -0.916 55.206 56.100 0.037 0.000 0.908 183 R CB 2.178 32.495 30.300 0.029 0.000 1.213 183 R HN 0.512 nan 8.270 nan 0.000 0.468 184 Q N 1.151 120.964 119.800 0.022 0.000 2.373 184 Q HA 0.188 4.528 4.340 0.000 0.000 0.255 184 Q C -0.212 175.796 176.000 0.015 0.000 0.980 184 Q CA -0.306 55.508 55.803 0.017 0.000 0.882 184 Q CB 0.675 29.420 28.738 0.011 0.000 1.249 184 Q HN 0.326 nan 8.270 nan 0.000 0.438 185 N N 0.008 118.716 118.700 0.013 0.000 2.405 185 N HA 0.110 4.850 4.740 0.000 0.000 0.269 185 N C 0.816 176.331 175.510 0.008 0.000 1.249 185 N CA -0.079 52.977 53.050 0.011 0.000 0.974 185 N CB 0.735 39.228 38.487 0.010 0.000 1.204 185 N HN 0.465 nan 8.380 nan 0.000 0.565 186 T N -0.462 114.096 114.554 0.007 0.000 2.788 186 T HA -0.073 4.277 4.350 0.000 0.000 0.268 186 T C 0.868 175.571 174.700 0.004 0.000 1.044 186 T CA 1.467 63.570 62.100 0.005 0.000 1.139 186 T CB -0.120 68.751 68.868 0.005 0.000 0.867 186 T HN 0.782 nan 8.240 nan 0.000 0.454 187 T N -1.299 113.257 114.554 0.005 0.000 2.883 187 T HA 0.686 5.036 4.350 0.000 0.000 0.296 187 T C -0.919 173.784 174.700 0.004 0.000 1.117 187 T CA -0.919 61.183 62.100 0.004 0.000 1.006 187 T CB 1.984 70.854 68.868 0.003 0.000 1.191 187 T HN -0.155 nan 8.240 nan 0.000 0.508 188 V N 1.703 121.619 119.914 0.003 0.000 2.581 188 V HA 0.396 4.516 4.120 0.000 0.000 0.303 188 V C 0.570 176.666 176.094 0.003 0.000 1.041 188 V CA -0.472 61.830 62.300 0.003 0.000 0.907 188 V CB 1.704 33.528 31.823 0.002 0.000 0.994 188 V HN 1.118 nan 8.190 nan 0.000 0.442 189 D N 2.442 122.844 120.400 0.003 0.000 2.648 189 D HA 0.194 4.834 4.640 0.000 0.000 0.261 189 D C 0.198 176.499 176.300 0.002 0.000 1.261 189 D CA 0.654 54.656 54.000 0.003 0.000 1.011 189 D CB 0.698 41.500 40.800 0.004 0.000 1.092 189 D HN 0.484 nan 8.370 nan 0.000 0.417 190 K N -0.053 120.348 120.400 0.003 0.000 2.427 190 K HA 0.308 4.628 4.320 0.000 0.000 0.252 190 K C -2.186 174.415 176.600 0.002 0.000 0.931 190 K CA -1.693 54.596 56.287 0.002 0.000 0.793 190 K CB 2.927 35.429 32.500 0.003 0.000 1.211 190 K HN -0.218 nan 8.250 nan 0.000 0.426 191 P HA -0.226 nan 4.420 nan 0.000 0.218 191 P C 0.211 177.513 177.300 0.002 0.000 1.146 191 P CA 1.336 64.435 63.100 -0.001 0.000 0.820 191 P CB 0.265 31.962 31.700 -0.004 0.000 0.778 192 E N -0.872 119.331 120.200 0.006 0.000 2.409 192 E HA -0.164 4.186 4.350 0.000 0.000 0.198 192 E C 0.355 176.963 176.600 0.012 0.000 1.024 192 E CA 1.343 57.750 56.400 0.011 0.000 0.861 192 E CB -0.390 29.316 29.700 0.011 0.000 0.788 192 E HN 0.606 nan 8.360 nan 0.000 0.521 193 D N -1.514 118.892 120.400 0.009 0.000 2.516 193 D HA 0.186 4.826 4.640 0.000 0.000 0.241 193 D C 0.054 176.361 176.300 0.010 0.000 1.246 193 D CA -0.320 53.687 54.000 0.011 0.000 0.808 193 D CB 0.366 41.171 40.800 0.009 0.000 1.147 193 D HN 0.052 nan 8.370 nan 0.000 0.527 194 A N 1.065 123.889 122.820 0.007 0.000 2.322 194 A HA 0.629 4.949 4.320 0.000 0.000 0.269 194 A C -0.281 177.308 177.584 0.007 0.000 1.094 194 A CA -0.661 51.380 52.037 0.006 0.000 0.807 194 A CB 0.540 19.541 19.000 0.001 0.000 1.047 194 A HN 0.448 nan 8.150 nan 0.000 0.487 195 I N 2.572 123.149 120.570 0.010 0.000 2.439 195 I HA 0.536 4.706 4.170 0.000 0.000 0.283 195 I C -1.534 174.588 176.117 0.009 0.000 1.023 195 I CA -0.586 60.724 61.300 0.015 0.000 1.100 195 I CB 1.257 39.276 38.000 0.032 0.000 1.238 195 I HN 0.329 nan 8.210 nan 0.000 0.445 196 V N 8.271 128.184 119.914 -0.002 0.000 2.513 196 V HA 0.521 4.641 4.120 0.000 0.000 0.299 196 V C -0.068 176.021 176.094 -0.008 0.000 1.035 196 V CA -0.451 61.845 62.300 -0.007 0.000 0.889 196 V CB 1.971 33.784 31.823 -0.017 0.000 0.988 196 V HN 0.552 nan 8.190 nan 0.000 0.440 197 I N 3.619 124.187 120.570 -0.004 0.000 2.493 197 I HA 0.374 4.544 4.170 0.000 0.000 0.279 197 I C -0.402 175.712 176.117 -0.005 0.000 1.045 197 I CA -0.378 60.919 61.300 -0.005 0.000 1.106 197 I CB 1.817 39.819 38.000 0.004 0.000 1.216 197 I HN 0.563 nan 8.210 nan 0.000 0.459 198 E N 5.928 126.124 120.200 -0.007 0.000 2.283 198 E HA 0.495 4.845 4.350 0.000 0.000 0.278 198 E C -0.490 176.117 176.600 0.012 0.000 1.027 198 E CA -0.175 56.226 56.400 0.002 0.000 0.843 198 E CB 1.354 31.055 29.700 0.003 0.000 1.062 198 E HN 0.312 nan 8.360 nan 0.000 0.401 199 M N 4.266 123.875 119.600 0.015 0.000 2.150 199 M HA 0.260 4.740 4.480 0.000 0.000 0.255 199 M C -0.977 175.333 176.300 0.017 0.000 0.963 199 M CA -0.303 55.010 55.300 0.021 0.000 1.033 199 M CB 0.923 33.529 32.600 0.010 0.000 2.007 199 M HN 0.505 nan 8.290 nan 0.000 0.462 200 N N 2.046 120.763 118.700 0.029 0.000 2.220 200 N HA 0.068 4.808 4.740 0.000 0.000 0.182 200 N C -0.449 175.037 175.510 -0.040 0.000 1.023 200 N CA 0.832 53.881 53.050 -0.001 0.000 0.856 200 N CB 0.498 38.992 38.487 0.012 0.000 0.997 200 N HN 0.630 nan 8.380 nan 0.000 0.429 201 E N 0.264 120.443 120.200 -0.036 0.000 2.293 201 E HA 0.409 4.759 4.350 0.000 0.000 0.270 201 E C -2.761 173.845 176.600 0.010 0.000 0.879 201 E CA -2.065 54.288 56.400 -0.080 0.000 0.756 201 E CB 2.615 32.140 29.700 -0.292 0.000 1.208 201 E HN -0.067 nan 8.360 nan 0.000 0.428 202 P HA 0.011 nan 4.420 nan 0.000 0.267 202 P C -1.009 176.322 177.300 0.051 0.000 1.205 202 P CA 0.081 63.192 63.100 0.019 0.000 0.765 202 P CB 0.565 32.266 31.700 0.002 0.000 0.828 203 V N 2.374 122.320 119.914 0.054 0.000 3.001 203 V HA 0.717 4.837 4.120 0.000 0.000 0.314 203 V C -0.131 175.982 176.094 0.031 0.000 1.099 203 V CA -0.477 61.864 62.300 0.069 0.000 0.989 203 V CB 2.220 34.103 31.823 0.101 0.000 1.040 203 V HN 0.496 nan 8.190 nan 0.000 0.434 204 S N 3.011 118.727 115.700 0.027 0.000 2.545 204 S HA 0.671 5.141 4.470 0.000 0.000 0.259 204 S C -1.474 173.112 174.600 -0.024 0.000 1.092 204 S CA -0.393 57.807 58.200 0.000 0.000 1.054 204 S CB 0.224 63.418 63.200 -0.010 0.000 1.146 204 S HN 0.590 nan 8.310 nan 0.000 0.447 205 L N 2.581 123.781 121.223 -0.038 0.000 2.350 205 L HA 0.702 5.042 4.340 0.000 0.000 0.260 205 L C -0.258 176.410 176.870 -0.336 0.000 1.015 205 L CA -0.922 53.789 54.840 -0.213 0.000 0.821 205 L CB 2.552 44.460 42.059 -0.252 0.000 1.370 205 L HN 0.491 nan 8.230 nan 0.000 0.416 206 S N 0.757 116.132 115.700 -0.542 0.000 2.472 206 S HA 0.811 5.281 4.470 0.000 0.000 0.303 206 S C -1.062 173.140 174.600 -0.663 0.000 1.099 206 S CA -0.431 57.541 58.200 -0.379 0.000 1.077 206 S CB 1.151 64.242 63.200 -0.182 0.000 1.031 206 S HN 0.268 nan 8.310 nan 0.000 0.487 207 F N 0.451 120.453 119.950 0.086 0.000 2.613 207 F HA 0.664 5.191 4.527 0.000 0.000 0.314 207 F C 0.112 175.975 175.800 0.105 0.000 1.075 207 F CA -1.205 56.858 58.000 0.105 0.000 0.945 207 F CB 1.283 40.366 39.000 0.139 0.000 1.310 207 F HN 0.588 nan 8.300 nan 0.000 0.467 208 A N 2.058 125.090 122.820 0.354 0.000 2.302 208 A HA 0.469 4.789 4.320 0.000 0.000 0.295 208 A C 0.774 178.474 177.584 0.194 0.000 1.235 208 A CA -0.310 51.883 52.037 0.261 0.000 0.876 208 A CB -0.068 19.150 19.000 0.364 0.000 1.133 208 A HN 0.952 nan 8.150 nan 0.000 0.533 209 L N 2.095 123.370 121.223 0.086 0.000 2.261 209 L HA -0.170 4.170 4.340 0.000 0.000 0.216 209 L C 2.725 179.516 176.870 -0.131 0.000 1.114 209 L CA 1.254 56.084 54.840 -0.018 0.000 0.777 209 L CB -0.334 41.707 42.059 -0.030 0.000 0.910 209 L HN 0.910 nan 8.230 nan 0.000 0.440 210 R N -0.502 119.905 120.500 -0.156 0.000 2.105 210 R HA -0.218 4.122 4.340 0.000 0.000 0.239 210 R C 2.257 178.273 176.300 -0.473 0.000 1.135 210 R CA 1.870 57.778 56.100 -0.320 0.000 0.967 210 R CB -0.242 29.813 30.300 -0.409 0.000 0.861 210 R HN 0.299 nan 8.270 nan 0.000 0.442 211 Y N -0.327 119.796 120.300 -0.295 0.000 2.243 211 Y HA -0.108 4.442 4.550 0.000 0.000 0.293 211 Y C 2.482 177.660 175.900 -1.202 0.000 1.124 211 Y CA 0.907 58.653 58.100 -0.590 0.000 1.159 211 Y CB -0.157 38.076 38.460 -0.379 0.000 1.008 211 Y HN -0.029 nan 8.280 nan 0.000 0.527 212 M N 0.049 119.267 119.600 -0.636 0.000 2.080 212 M HA -0.245 4.235 4.480 0.000 0.000 0.260 212 M C 1.653 177.697 176.300 -0.427 0.000 1.068 212 M CA 1.399 56.392 55.300 -0.511 0.000 1.109 212 M CB -1.199 31.309 32.600 -0.153 0.000 1.342 212 M HN 0.300 nan 8.290 nan 0.000 0.405 213 N N 0.015 118.499 118.700 -0.359 0.000 2.364 213 N HA -0.111 4.629 4.740 0.000 0.000 0.183 213 N C 1.886 177.242 175.510 -0.257 0.000 1.022 213 N CA 1.226 54.108 53.050 -0.278 0.000 0.883 213 N CB -0.173 38.174 38.487 -0.232 0.000 0.965 213 N HN 0.322 nan 8.380 nan 0.000 0.438 214 S N -0.138 115.353 115.700 -0.348 0.000 2.377 214 S HA 0.008 4.478 4.470 0.000 0.000 0.223 214 S C 1.619 176.102 174.600 -0.195 0.000 1.030 214 S CA 0.413 58.468 58.200 -0.242 0.000 0.970 214 S CB -0.157 62.909 63.200 -0.223 0.000 0.830 214 S HN 0.115 nan 8.310 nan 0.000 0.473 215 F N 2.765 122.483 119.950 -0.387 0.000 2.126 215 F HA -0.062 4.465 4.527 0.000 0.000 0.299 215 F C 2.886 178.424 175.800 -0.438 0.000 1.096 215 F CA 1.426 58.910 58.000 -0.861 0.000 1.255 215 F CB -2.041 36.605 39.000 -0.591 0.000 0.997 215 F HN 0.363 nan 8.300 nan 0.000 0.479 216 T N -2.191 112.378 114.554 0.024 0.000 3.052 216 T HA -0.152 4.198 4.350 0.000 0.000 0.270 216 T C 1.700 176.347 174.700 -0.089 0.000 1.147 216 T CA 0.707 62.830 62.100 0.039 0.000 1.089 216 T CB -0.308 68.556 68.868 -0.007 0.000 0.875 216 T HN 0.039 nan 8.240 nan 0.000 0.541 217 K N 1.419 121.752 120.400 -0.112 0.000 2.362 217 K HA 0.220 4.540 4.320 0.000 0.000 0.200 217 K C 2.296 178.824 176.600 -0.120 0.000 1.046 217 K CA 1.033 57.268 56.287 -0.087 0.000 0.952 217 K CB -0.701 31.772 32.500 -0.045 0.000 0.753 217 K HN 0.597 nan 8.250 nan 0.000 0.466 218 A N 0.621 123.296 122.820 -0.242 0.000 2.206 218 A HA -0.029 4.291 4.320 0.000 0.000 0.211 218 A C 2.006 179.302 177.584 -0.480 0.000 1.158 218 A CA 0.965 52.773 52.037 -0.383 0.000 0.761 218 A CB -0.539 18.142 19.000 -0.532 0.000 0.801 218 A HN 0.200 nan 8.150 nan 0.000 0.473 219 T N 1.755 116.119 114.554 -0.317 0.000 2.620 219 T HA -0.146 4.204 4.350 0.000 0.000 0.267 219 T C -0.241 174.458 174.700 -0.002 0.000 1.044 219 T CA 2.126 64.197 62.100 -0.047 0.000 1.161 219 T CB -1.120 67.770 68.868 0.037 0.000 0.862 219 T HN 0.540 nan 8.240 nan 0.000 0.438 220 P HA 0.042 nan 4.420 nan 0.000 0.231 220 P C 1.377 178.674 177.300 -0.004 0.000 1.158 220 P CA 0.724 63.817 63.100 -0.012 0.000 0.763 220 P CB -0.268 31.416 31.700 -0.027 0.000 0.805 221 L N -1.473 119.745 121.223 -0.009 0.000 2.217 221 L HA 0.030 4.370 4.340 0.000 0.000 0.211 221 L C 1.396 178.306 176.870 0.066 0.000 1.107 221 L CA 0.793 55.644 54.840 0.018 0.000 0.783 221 L CB -0.061 42.006 42.059 0.013 0.000 0.919 221 L HN 0.066 nan 8.230 nan 0.000 0.442 222 S N -2.182 113.587 115.700 0.115 0.000 2.596 222 S HA 0.231 4.701 4.470 0.000 0.000 0.270 222 S C 0.188 174.859 174.600 0.118 0.000 1.155 222 S CA -0.682 57.592 58.200 0.123 0.000 0.827 222 S CB 1.433 64.733 63.200 0.167 0.000 1.130 222 S HN -0.015 nan 8.310 nan 0.000 0.467 223 E N 0.926 121.171 120.200 0.075 0.000 2.442 223 E HA 0.194 4.544 4.350 0.000 0.000 0.195 223 E C -0.120 176.513 176.600 0.055 0.000 1.030 223 E CA 0.598 57.034 56.400 0.059 0.000 0.869 223 E CB 0.586 30.306 29.700 0.034 0.000 0.857 223 E HN 0.594 nan 8.360 nan 0.000 0.505 224 T N -0.099 114.484 114.554 0.048 0.000 2.893 224 T HA 0.452 4.802 4.350 0.000 0.000 0.291 224 T C -1.014 173.639 174.700 -0.078 0.000 1.028 224 T CA -0.465 61.631 62.100 -0.007 0.000 0.995 224 T CB 2.776 71.627 68.868 -0.029 0.000 1.051 224 T HN -0.179 nan 8.240 nan 0.000 0.470 225 V N 2.017 121.814 119.914 -0.196 0.000 2.789 225 V HA 0.754 4.874 4.120 0.000 0.000 0.311 225 V C -0.967 174.878 176.094 -0.415 0.000 1.073 225 V CA -0.275 61.739 62.300 -0.477 0.000 0.921 225 V CB 2.420 33.839 31.823 -0.674 0.000 1.009 225 V HN 0.987 nan 8.190 nan 0.000 0.426 226 T N 7.427 121.700 114.554 -0.468 0.000 2.792 226 T HA 0.641 4.991 4.350 0.000 0.000 0.280 226 T C -0.604 173.830 174.700 -0.443 0.000 0.990 226 T CA -0.035 61.843 62.100 -0.371 0.000 0.960 226 T CB 1.034 69.729 68.868 -0.288 0.000 0.939 226 T HN 0.491 nan 8.240 nan 0.000 0.439 227 I N 2.625 122.965 120.570 -0.384 0.000 2.389 227 I HA 0.362 4.532 4.170 0.000 0.000 0.288 227 I C 0.044 175.960 176.117 -0.335 0.000 0.999 227 I CA -0.384 60.685 61.300 -0.386 0.000 1.129 227 I CB 1.695 39.498 38.000 -0.329 0.000 1.288 227 I HN 0.499 nan 8.210 nan 0.000 0.444 228 S N 7.336 122.760 115.700 -0.460 0.000 2.449 228 S HA 0.749 5.219 4.470 0.000 0.000 0.310 228 S C -0.499 173.825 174.600 -0.460 0.000 1.096 228 S CA -0.606 57.252 58.200 -0.571 0.000 1.095 228 S CB 1.049 63.587 63.200 -1.105 0.000 1.007 228 S HN 0.314 nan 8.310 nan 0.000 0.474 229 L N 2.146 123.296 121.223 -0.122 0.000 2.381 229 L HA 0.724 5.064 4.340 0.000 0.000 0.268 229 L C -0.157 176.835 176.870 0.203 0.000 0.997 229 L CA -0.333 54.555 54.840 0.079 0.000 0.818 229 L CB 2.245 44.345 42.059 0.069 0.000 1.310 229 L HN 0.526 nan 8.230 nan 0.000 0.416 230 S N -0.387 115.413 115.700 0.167 0.000 2.546 230 S HA 0.237 4.707 4.470 0.000 0.000 0.272 230 S C 0.468 175.072 174.600 0.006 0.000 1.140 230 S CA -0.586 57.561 58.200 -0.087 0.000 0.920 230 S CB 2.053 65.075 63.200 -0.296 0.000 1.083 230 S HN 0.631 nan 8.310 nan 0.000 0.476 231 S N 1.927 117.649 115.700 0.036 0.000 2.419 231 S HA -0.097 4.373 4.470 0.000 0.000 0.235 231 S C 1.582 176.204 174.600 0.037 0.000 1.019 231 S CA 1.725 59.966 58.200 0.068 0.000 0.982 231 S CB -0.102 63.165 63.200 0.111 0.000 0.789 231 S HN 0.918 nan 8.310 nan 0.000 0.490 232 E N 0.319 120.525 120.200 0.010 0.000 2.499 232 E HA 0.652 5.002 4.350 0.000 0.000 0.207 232 E C -0.048 176.561 176.600 0.015 0.000 1.034 232 E CA -0.174 56.233 56.400 0.010 0.000 1.098 232 E CB -0.223 29.481 29.700 0.006 0.000 1.148 232 E HN 0.437 nan 8.360 nan 0.000 0.447 233 L N -1.527 119.729 121.223 0.055 0.000 2.671 233 L HA 0.528 4.868 4.340 0.000 0.000 0.259 233 L C -2.797 174.191 176.870 0.197 0.000 1.021 233 L CA -2.463 52.440 54.840 0.106 0.000 0.871 233 L CB 2.729 44.845 42.059 0.094 0.000 1.472 233 L HN -0.059 nan 8.230 nan 0.000 0.410 234 P HA 0.122 nan 4.420 nan 0.000 0.272 234 P C -0.837 176.616 177.300 0.254 0.000 1.223 234 P CA -0.245 63.028 63.100 0.289 0.000 0.784 234 P CB 0.977 32.835 31.700 0.263 0.000 0.923 235 V N 3.153 123.169 119.914 0.171 0.000 2.881 235 V HA 0.219 4.339 4.120 0.000 0.000 0.303 235 V C -0.541 175.391 176.094 -0.269 0.000 1.070 235 V CA -0.174 62.063 62.300 -0.105 0.000 1.074 235 V CB 1.060 32.615 31.823 -0.446 0.000 1.012 235 V HN 0.155 nan 8.190 nan 0.000 0.482 236 V N 6.281 125.913 119.914 -0.469 0.000 2.448 236 V HA 0.471 4.591 4.120 0.000 0.000 0.295 236 V C -0.379 175.367 176.094 -0.579 0.000 1.025 236 V CA -0.570 61.309 62.300 -0.701 0.000 0.859 236 V CB 1.617 32.923 31.823 -0.862 0.000 0.988 236 V HN 0.640 nan 8.190 nan 0.000 0.431 237 V N 4.401 124.002 119.914 -0.522 0.000 2.378 237 V HA 0.482 4.602 4.120 0.000 0.000 0.288 237 V C -0.130 175.754 176.094 -0.349 0.000 1.016 237 V CA -0.423 61.630 62.300 -0.411 0.000 0.840 237 V CB 1.554 33.252 31.823 -0.207 0.000 0.994 237 V HN 0.982 nan 8.190 nan 0.000 0.431 238 E N 3.874 123.801 120.200 -0.454 0.000 2.199 238 E HA 0.594 4.944 4.350 0.000 0.000 0.269 238 E C -1.957 174.403 176.600 -0.400 0.000 0.899 238 E CA -0.644 55.554 56.400 -0.336 0.000 0.772 238 E CB 1.788 31.281 29.700 -0.345 0.000 1.155 238 E HN 0.611 nan 8.360 nan 0.000 0.408 239 Y N 2.499 122.778 120.300 -0.035 0.000 2.350 239 Y HA 0.316 4.866 4.550 0.000 0.000 0.338 239 Y C 0.058 175.980 175.900 0.036 0.000 0.961 239 Y CA -1.095 57.014 58.100 0.015 0.000 1.100 239 Y CB 1.476 39.982 38.460 0.076 0.000 1.179 239 Y HN 0.224 nan 8.280 nan 0.000 0.454 240 K N 2.417 122.908 120.400 0.153 0.000 2.270 240 K HA 0.388 4.708 4.320 0.000 0.000 0.276 240 K C -0.717 175.950 176.600 0.112 0.000 1.023 240 K CA -0.551 55.812 56.287 0.127 0.000 0.955 240 K CB 1.750 34.292 32.500 0.070 0.000 0.975 240 K HN 0.382 nan 8.250 nan 0.000 0.471 241 V N 3.009 122.970 119.914 0.078 0.000 2.311 241 V HA 0.240 4.360 4.120 0.000 0.000 0.275 241 V C 0.788 176.881 176.094 -0.002 0.000 1.022 241 V CA 0.229 62.545 62.300 0.027 0.000 0.830 241 V CB 0.072 31.892 31.823 -0.005 0.000 1.012 241 V HN 1.065 nan 8.190 nan 0.000 0.452 242 A N 5.515 128.332 122.820 -0.004 0.000 5.395 242 A HA -0.296 4.024 4.320 0.000 0.000 0.324 242 A C 1.010 178.593 177.584 -0.001 0.000 1.813 242 A CA 1.767 53.795 52.037 -0.015 0.000 0.714 242 A CB -1.039 17.934 19.000 -0.045 0.000 1.374 242 A HN 0.867 nan 8.150 nan 0.000 0.390 243 E N -1.059 119.133 120.200 -0.013 0.000 2.876 243 E HA 0.459 4.809 4.350 0.000 0.000 0.208 243 E C 0.755 177.347 176.600 -0.013 0.000 0.981 243 E CA 0.627 57.025 56.400 -0.004 0.000 1.174 243 E CB 0.179 29.875 29.700 -0.007 0.000 1.047 243 E HN 0.653 nan 8.360 nan 0.000 0.477 244 M N -2.952 116.628 119.600 -0.032 0.000 2.416 244 M HA 0.604 5.084 4.480 0.000 0.000 0.337 244 M C 0.649 176.911 176.300 -0.064 0.000 1.074 244 M CA -0.190 55.078 55.300 -0.054 0.000 0.968 244 M CB 1.370 33.905 32.600 -0.109 0.000 1.472 244 M HN 0.019 nan 8.290 nan 0.000 0.539 245 G N 0.911 109.684 108.800 -0.045 0.000 2.455 245 G HA2 0.374 4.334 3.960 0.000 0.000 0.223 245 G HA3 0.374 4.334 3.960 0.000 0.000 0.223 245 G C -1.990 172.879 174.900 -0.052 0.000 1.226 245 G CA -0.234 44.777 45.100 -0.149 0.000 0.948 245 G HN 0.689 nan 8.290 nan 0.000 0.478 246 Y N -2.234 118.066 120.300 -0.000 0.000 2.774 246 Y HA 0.744 5.294 4.550 0.000 0.000 0.346 246 Y C -1.521 174.353 175.900 -0.044 0.000 1.222 246 Y CA -1.642 56.450 58.100 -0.014 0.000 1.088 246 Y CB 0.934 39.374 38.460 -0.033 0.000 1.354 246 Y HN 0.627 nan 8.280 nan 0.000 0.455 247 I N 2.602 123.314 120.570 0.236 0.000 2.447 247 I HA 0.511 4.681 4.170 0.000 0.000 0.287 247 I C -0.961 175.108 176.117 -0.080 0.000 1.023 247 I CA -0.828 60.476 61.300 0.007 0.000 1.083 247 I CB 1.980 39.891 38.000 -0.148 0.000 1.245 247 I HN 0.576 nan 8.210 nan 0.000 0.434 248 R N 5.578 125.977 120.500 -0.168 0.000 2.343 248 R HA 0.526 4.866 4.340 0.000 0.000 0.320 248 R C -1.581 174.434 176.300 -0.475 0.000 0.956 248 R CA -0.749 55.157 56.100 -0.322 0.000 0.836 248 R CB 1.753 31.896 30.300 -0.262 0.000 1.151 248 R HN 0.385 nan 8.270 nan 0.000 0.450 249 Y N 2.167 122.197 120.300 -0.451 0.000 2.342 249 Y HA 0.323 4.873 4.550 0.000 0.000 0.334 249 Y C -0.425 175.029 175.900 -0.744 0.000 1.067 249 Y CA -0.524 57.181 58.100 -0.659 0.000 1.128 249 Y CB 1.119 38.766 38.460 -1.356 0.000 1.200 249 Y HN 0.409 nan 8.280 nan 0.000 0.464 250 Y N 3.216 123.361 120.300 -0.258 0.000 2.393 250 Y HA 0.582 5.132 4.550 0.000 0.000 0.341 250 Y C -0.907 174.987 175.900 -0.009 0.000 0.988 250 Y CA -1.161 56.858 58.100 -0.135 0.000 1.078 250 Y CB 1.791 40.205 38.460 -0.077 0.000 1.203 250 Y HN 0.430 nan 8.280 nan 0.000 0.453 251 L N 3.103 124.432 121.223 0.176 0.000 2.406 251 L HA 0.836 5.176 4.340 0.000 0.000 0.270 251 L C -0.489 176.561 176.870 0.300 0.000 0.982 251 L CA -0.780 54.208 54.840 0.247 0.000 0.843 251 L CB 1.084 43.337 42.059 0.323 0.000 1.225 251 L HN 0.707 nan 8.230 nan 0.000 0.412 252 A N 7.431 130.386 122.820 0.225 0.000 2.511 252 A HA 0.569 4.889 4.320 0.000 0.000 0.242 252 A C -2.327 175.431 177.584 0.291 0.000 1.069 252 A CA -0.584 51.584 52.037 0.218 0.000 0.763 252 A CB -0.701 18.361 19.000 0.104 0.000 1.001 252 A HN 0.610 nan 8.150 nan 0.000 0.498 253 P HA 0.310 nan 4.420 nan 0.000 0.279 253 P C -1.085 176.155 177.300 -0.101 0.000 1.276 253 P CA -0.490 62.538 63.100 -0.121 0.000 0.801 253 P CB 0.801 32.319 31.700 -0.304 0.000 1.127 254 K N 1.249 121.533 120.400 -0.192 0.000 2.316 254 K HA 0.477 4.797 4.320 0.000 0.000 0.267 254 K C 0.301 176.836 176.600 -0.109 0.000 1.025 254 K CA -0.541 55.690 56.287 -0.094 0.000 0.896 254 K CB 0.701 33.165 32.500 -0.060 0.000 1.124 254 K HN 0.468 nan 8.250 nan 0.000 0.451 255 I N 0.000 120.531 120.570 -0.064 0.000 2.984 255 I HA 0.000 4.170 4.170 0.000 0.000 0.288 255 I CA 0.000 61.268 61.300 -0.054 0.000 1.566 255 I CB 0.000 37.975 38.000 -0.042 0.000 1.214 255 I HN 0.000 nan 8.210 nan 0.000 0.494