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 3clh_1_B DATA FIRST_RESID 4 DATA SEQUENCE ILIPLKEKNY KVFLGELPEI KLKQKALIIS DSIVAGLHLP YLLERLKALE DATA SEQUENCE VRVCVIESGE KYKNFHSLER ILNNAFEMQL NRHSLMIALG GGVISDMVGF DATA SEQUENCE ASSIYFRGID FINIPTTLLA QVDASVGGKT GINTPYGKNL IGSFHQPKAV DATA SEQUENCE YMDLAFLKTL EKREFQAGVA EIIKMAVCFD KNLVERLETK DLKDCLEEVI DATA SEQUENCE FQSVNIKAQV VXXXXXXXXX RAGLNYGHTF GHAIEKETDY ERFLHGEAIA DATA SEQUENCE IGMRMANDLA LSLGMLTLKE YERIENLLKK FDLIFHYKXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XFILPKGVGA FEVASHIPKE TIIKVLEKWH 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.159 176.117 0.070 0.000 1.063 4 I CA 0.000 61.353 61.300 0.089 0.000 1.566 4 I CB 0.000 38.084 38.000 0.141 0.000 1.214 5 L N 8.156 129.420 121.223 0.068 0.000 2.307 5 L HA 0.571 4.916 4.340 0.009 0.000 0.284 5 L C -0.104 176.812 176.870 0.077 0.000 1.023 5 L CA -0.569 54.302 54.840 0.053 0.000 0.810 5 L CB 1.364 43.419 42.059 -0.006 0.000 1.231 5 L HN 0.569 nan 8.230 nan 0.000 0.423 6 I N 1.022 121.608 120.570 0.027 0.000 2.502 6 I HA 0.453 4.629 4.170 0.009 0.000 0.276 6 I C -2.416 173.641 176.117 -0.100 0.000 1.057 6 I CA -1.817 59.404 61.300 -0.133 0.000 1.163 6 I CB 1.214 39.088 38.000 -0.210 0.000 1.288 6 I HN 0.320 nan 8.210 nan 0.000 0.479 7 P HA 0.382 nan 4.420 nan 0.000 0.276 7 P C -0.580 176.595 177.300 -0.208 0.000 1.235 7 P CA -0.040 62.981 63.100 -0.131 0.000 0.772 7 P CB 1.107 32.700 31.700 -0.179 0.000 0.871 8 L N 2.762 123.876 121.223 -0.182 0.000 2.387 8 L HA 0.490 4.836 4.340 0.009 0.000 0.266 8 L C 1.118 177.847 176.870 -0.234 0.000 1.059 8 L CA -0.569 54.150 54.840 -0.202 0.000 0.801 8 L CB 0.955 42.930 42.059 -0.140 0.000 1.223 8 L HN 0.366 nan 8.230 nan 0.000 0.456 9 K N 0.118 120.355 120.400 -0.272 0.000 1.908 9 K HA 0.490 4.816 4.320 0.009 0.000 0.286 9 K C -1.023 175.456 176.600 -0.201 0.000 0.951 9 K CA -0.774 55.340 56.287 -0.288 0.000 0.966 9 K CB 0.733 32.946 32.500 -0.478 0.000 3.230 9 K HN 0.392 nan 8.250 nan 0.000 1.118 10 E N 1.107 121.193 120.200 -0.191 0.000 2.580 10 E HA 0.203 4.558 4.350 0.009 0.000 0.248 10 E C -0.810 175.742 176.600 -0.080 0.000 1.018 10 E CA -0.092 56.240 56.400 -0.114 0.000 0.775 10 E CB 1.538 31.181 29.700 -0.095 0.000 1.378 10 E HN 0.257 nan 8.360 nan 0.000 0.401 11 K N 0.908 121.275 120.400 -0.056 0.000 2.355 11 K HA 0.149 4.475 4.320 0.009 0.000 0.198 11 K C 0.224 176.786 176.600 -0.065 0.000 1.039 11 K CA -0.098 56.151 56.287 -0.064 0.000 1.075 11 K CB 0.426 32.903 32.500 -0.038 0.000 0.870 11 K HN 0.359 nan 8.250 nan 0.000 0.540 12 N N 0.861 119.536 118.700 -0.040 0.000 2.408 12 N HA 0.112 4.857 4.740 0.009 0.000 0.260 12 N C 0.088 175.456 175.510 -0.235 0.000 1.242 12 N CA 0.106 53.154 53.050 -0.002 0.000 0.959 12 N CB 0.395 38.971 38.487 0.148 0.000 1.201 12 N HN -0.040 nan 8.380 nan 0.000 0.511 13 Y N -1.023 119.216 120.300 -0.101 0.000 3.304 13 Y HA 0.570 5.126 4.550 0.009 0.000 0.302 13 Y C -0.210 175.596 175.900 -0.156 0.000 1.660 13 Y CA -0.934 57.101 58.100 -0.109 0.000 0.779 13 Y CB 0.705 39.095 38.460 -0.117 0.000 1.242 13 Y HN 0.081 nan 8.280 nan 0.000 0.741 14 K N 0.981 121.426 120.400 0.074 0.000 2.578 14 K HA 0.561 4.887 4.320 0.009 0.000 0.250 14 K C -1.733 174.624 176.600 -0.406 0.000 0.955 14 K CA -0.583 55.535 56.287 -0.280 0.000 0.825 14 K CB 2.714 34.973 32.500 -0.401 0.000 1.151 14 K HN 0.339 nan 8.250 nan 0.000 0.432 15 V N 3.768 123.421 119.914 -0.435 0.000 2.607 15 V HA 0.380 4.505 4.120 0.009 0.000 0.289 15 V C -0.562 175.193 176.094 -0.565 0.000 1.053 15 V CA -0.261 61.844 62.300 -0.324 0.000 0.996 15 V CB 0.485 32.215 31.823 -0.155 0.000 0.995 15 V HN 0.519 nan 8.190 nan 0.000 0.476 16 F N 4.388 124.286 119.950 -0.086 0.000 2.513 16 F HA 0.445 4.977 4.527 0.009 0.000 0.358 16 F C -0.169 175.690 175.800 0.097 0.000 1.118 16 F CA -0.689 57.313 58.000 0.004 0.000 1.037 16 F CB 1.088 40.086 39.000 -0.004 0.000 1.276 16 F HN 0.135 nan 8.300 nan 0.000 0.446 17 L N 2.603 123.958 121.223 0.220 0.000 2.371 17 L HA 0.725 5.071 4.340 0.009 0.000 0.272 17 L C 0.775 177.757 176.870 0.187 0.000 1.124 17 L CA 0.433 55.391 54.840 0.196 0.000 0.816 17 L CB 0.528 42.694 42.059 0.178 0.000 1.129 17 L HN 0.834 nan 8.230 nan 0.000 0.448 18 G N 3.220 112.114 108.800 0.156 0.000 2.447 18 G HA2 -0.149 3.816 3.960 0.009 0.000 0.220 18 G HA3 -0.149 3.816 3.960 0.009 0.000 0.220 18 G C -0.431 174.544 174.900 0.126 0.000 1.261 18 G CA -0.564 44.608 45.100 0.119 0.000 1.000 18 G HN 0.636 nan 8.290 nan 0.000 0.515 19 E N -0.509 119.750 120.200 0.098 0.000 2.414 19 E HA 0.281 4.636 4.350 0.009 0.000 0.263 19 E C 0.396 177.072 176.600 0.127 0.000 1.000 19 E CA -0.590 55.870 56.400 0.100 0.000 0.914 19 E CB 0.557 30.301 29.700 0.072 0.000 0.948 19 E HN 0.695 nan 8.360 nan 0.000 0.444 20 L N 7.816 129.135 121.223 0.160 0.000 2.534 20 L HA 0.148 4.494 4.340 0.009 0.000 0.271 20 L C -2.136 174.708 176.870 -0.043 0.000 1.178 20 L CA -0.765 54.136 54.840 0.102 0.000 0.907 20 L CB 0.329 42.513 42.059 0.208 0.000 1.164 20 L HN 0.459 nan 8.230 nan 0.000 0.482 21 P HA 0.148 nan 4.420 nan 0.000 0.279 21 P C -1.122 176.065 177.300 -0.189 0.000 1.276 21 P CA -0.580 62.444 63.100 -0.127 0.000 0.801 21 P CB 0.519 32.151 31.700 -0.114 0.000 1.127 22 E N 0.872 120.985 120.200 -0.145 0.000 2.159 22 E HA 0.161 4.517 4.350 0.009 0.000 0.272 22 E C 0.027 176.538 176.600 -0.149 0.000 1.138 22 E CA 0.067 56.383 56.400 -0.139 0.000 0.915 22 E CB -0.249 29.392 29.700 -0.099 0.000 1.028 22 E HN 0.352 nan 8.360 nan 0.000 0.423 23 I N 3.898 124.361 120.570 -0.178 0.000 2.337 23 I HA 0.052 4.228 4.170 0.009 0.000 0.291 23 I C 0.782 176.840 176.117 -0.098 0.000 1.046 23 I CA -0.114 61.086 61.300 -0.165 0.000 1.324 23 I CB 0.403 38.271 38.000 -0.220 0.000 1.409 23 I HN -0.088 nan 8.210 nan 0.000 0.494 24 K N 8.096 128.454 120.400 -0.069 0.000 2.265 24 K HA 0.644 4.969 4.320 0.009 0.000 0.267 24 K C -0.857 175.725 176.600 -0.031 0.000 0.994 24 K CA -0.521 55.738 56.287 -0.046 0.000 0.860 24 K CB 1.988 34.466 32.500 -0.037 0.000 1.099 24 K HN 0.514 nan 8.250 nan 0.000 0.448 25 L N 1.882 123.088 121.223 -0.028 0.000 2.370 25 L HA 0.430 4.775 4.340 0.009 0.000 0.266 25 L C 0.941 177.801 176.870 -0.017 0.000 1.002 25 L CA -0.589 54.241 54.840 -0.017 0.000 0.818 25 L CB 2.190 44.239 42.059 -0.016 0.000 1.325 25 L HN 0.489 nan 8.230 nan 0.000 0.418 26 K N 0.521 120.913 120.400 -0.013 0.000 2.373 26 K HA 0.234 4.559 4.320 0.009 0.000 0.202 26 K C 0.043 176.631 176.600 -0.021 0.000 1.025 26 K CA 0.066 56.342 56.287 -0.019 0.000 1.115 26 K CB 0.640 33.126 32.500 -0.023 0.000 0.858 26 K HN 0.461 nan 8.250 nan 0.000 0.525 27 Q N 0.506 120.299 119.800 -0.011 0.000 2.528 27 Q HA 0.298 4.644 4.340 0.009 0.000 0.289 27 Q C -1.163 174.831 176.000 -0.009 0.000 1.091 27 Q CA -0.644 55.156 55.803 -0.007 0.000 0.797 27 Q CB 1.989 30.736 28.738 0.016 0.000 1.466 27 Q HN 0.005 nan 8.270 nan 0.000 0.436 28 K N 0.457 120.850 120.400 -0.012 0.000 2.382 28 K HA 0.470 4.795 4.320 0.009 0.000 0.275 28 K C -0.588 175.998 176.600 -0.023 0.000 1.009 28 K CA 0.013 56.288 56.287 -0.019 0.000 0.970 28 K CB 0.635 33.122 32.500 -0.022 0.000 0.934 28 K HN 0.522 nan 8.250 nan 0.000 0.479 29 A N 2.833 125.637 122.820 -0.028 0.000 2.386 29 A HA 0.548 4.873 4.320 0.009 0.000 0.311 29 A C -1.617 175.941 177.584 -0.043 0.000 1.068 29 A CA -0.769 51.250 52.037 -0.030 0.000 0.743 29 A CB 1.086 20.073 19.000 -0.021 0.000 1.258 29 A HN 0.563 nan 8.150 nan 0.000 0.429 30 L N 3.188 124.377 121.223 -0.056 0.000 2.319 30 L HA 0.634 4.979 4.340 0.009 0.000 0.281 30 L C -1.015 175.824 176.870 -0.051 0.000 1.005 30 L CA -0.231 54.567 54.840 -0.070 0.000 0.828 30 L CB 0.791 42.778 42.059 -0.120 0.000 1.227 30 L HN 0.591 nan 8.230 nan 0.000 0.415 31 I N 6.191 126.736 120.570 -0.040 0.000 2.371 31 I HA 0.288 4.463 4.170 0.009 0.000 0.290 31 I C -0.590 175.504 176.117 -0.037 0.000 1.028 31 I CA -0.212 61.071 61.300 -0.029 0.000 1.345 31 I CB 0.992 38.979 38.000 -0.021 0.000 1.407 31 I HN 0.490 nan 8.210 nan 0.000 0.501 32 I N 5.958 126.508 120.570 -0.034 0.000 2.362 32 I HA 0.393 4.569 4.170 0.009 0.000 0.289 32 I C 0.129 176.226 176.117 -0.033 0.000 0.994 32 I CA 0.260 61.535 61.300 -0.041 0.000 1.158 32 I CB 1.694 39.663 38.000 -0.051 0.000 1.315 32 I HN 0.502 nan 8.210 nan 0.000 0.451 33 S N 3.374 119.051 115.700 -0.037 0.000 2.732 33 S HA 0.697 5.172 4.470 0.009 0.000 0.293 33 S C -1.571 173.003 174.600 -0.043 0.000 1.159 33 S CA -0.697 57.482 58.200 -0.035 0.000 0.847 33 S CB 1.320 64.503 63.200 -0.028 0.000 1.169 33 S HN 0.713 nan 8.310 nan 0.000 0.501 34 D N -0.202 120.174 120.400 -0.040 0.000 2.384 34 D HA 0.472 5.118 4.640 0.009 0.000 0.250 34 D C 1.260 177.529 176.300 -0.052 0.000 1.029 34 D CA -0.145 53.822 54.000 -0.055 0.000 0.990 34 D CB 0.903 41.675 40.800 -0.047 0.000 1.175 34 D HN 0.378 nan 8.370 nan 0.000 0.532 35 S N -0.028 115.627 115.700 -0.074 0.000 2.383 35 S HA -0.215 4.261 4.470 0.009 0.000 0.229 35 S C 1.786 176.363 174.600 -0.037 0.000 1.030 35 S CA 0.799 58.962 58.200 -0.063 0.000 1.002 35 S CB -0.814 62.334 63.200 -0.085 0.000 0.829 35 S HN 0.584 nan 8.310 nan 0.000 0.467 36 I N 0.963 121.518 120.570 -0.025 0.000 2.277 36 I HA -0.049 4.127 4.170 0.009 0.000 0.243 36 I C 2.429 178.546 176.117 0.000 0.000 1.094 36 I CA 0.717 62.013 61.300 -0.008 0.000 1.393 36 I CB -0.354 37.651 38.000 0.009 0.000 1.078 36 I HN 0.192 nan 8.210 nan 0.000 0.417 37 V N 1.195 121.120 119.914 0.018 0.000 2.427 37 V HA -0.236 3.890 4.120 0.009 0.000 0.248 37 V C 2.688 178.800 176.094 0.031 0.000 1.051 37 V CA 1.864 64.198 62.300 0.057 0.000 1.048 37 V CB -0.959 30.893 31.823 0.047 0.000 0.666 37 V HN 0.472 nan 8.190 nan 0.000 0.456 38 A N 0.459 123.281 122.820 0.004 0.000 2.019 38 A HA -0.023 4.303 4.320 0.009 0.000 0.219 38 A C 2.138 179.718 177.584 -0.007 0.000 1.164 38 A CA 1.614 53.652 52.037 0.001 0.000 0.644 38 A CB -0.707 18.284 19.000 -0.014 0.000 0.805 38 A HN 0.568 nan 8.150 nan 0.000 0.449 39 G N -1.709 107.076 108.800 -0.024 0.000 3.233 39 G HA2 0.394 4.359 3.960 0.009 0.000 0.227 39 G HA3 0.394 4.359 3.960 0.009 0.000 0.227 39 G C 0.898 175.755 174.900 -0.072 0.000 1.175 39 G CA 0.336 45.414 45.100 -0.036 0.000 0.781 39 G HN 0.395 nan 8.290 nan 0.000 0.542 40 L N -2.081 119.070 121.223 -0.120 0.000 2.753 40 L HA 0.333 4.678 4.340 0.009 0.000 0.238 40 L C 1.355 177.994 176.870 -0.386 0.000 1.028 40 L CA 0.104 54.755 54.840 -0.315 0.000 0.966 40 L CB 0.537 42.304 42.059 -0.486 0.000 1.681 40 L HN 0.094 nan 8.230 nan 0.000 0.511 41 H N -0.871 118.263 119.070 0.107 0.000 3.233 41 H HA 0.246 4.807 4.556 0.009 0.000 0.263 41 H C 1.462 176.904 175.328 0.190 0.000 1.168 41 H CA -0.055 56.112 56.048 0.198 0.000 1.159 41 H CB 1.470 31.360 29.762 0.213 0.000 1.593 41 H HN 0.071 nan 8.280 nan 0.000 0.580 42 L N 2.212 123.542 121.223 0.178 0.000 2.109 42 L HA 0.074 4.419 4.340 0.009 0.000 0.207 42 L C -0.857 176.089 176.870 0.127 0.000 1.086 42 L CA 1.153 56.067 54.840 0.123 0.000 0.760 42 L CB -0.615 41.477 42.059 0.056 0.000 0.910 42 L HN 0.033 nan 8.230 nan 0.000 0.437 43 P HA -0.206 nan 4.420 nan 0.000 0.220 43 P C 1.170 178.558 177.300 0.147 0.000 1.148 43 P CA 1.305 64.469 63.100 0.107 0.000 0.803 43 P CB -0.154 31.600 31.700 0.091 0.000 0.782 44 Y N -0.086 120.287 120.300 0.122 0.000 2.242 44 Y HA -0.112 4.444 4.550 0.009 0.000 0.291 44 Y C 2.064 178.036 175.900 0.121 0.000 1.137 44 Y CA 1.001 59.187 58.100 0.144 0.000 1.181 44 Y CB -0.562 38.062 38.460 0.273 0.000 0.989 44 Y HN -0.184 nan 8.280 nan 0.000 0.527 45 L N -0.377 121.000 121.223 0.257 0.000 2.102 45 L HA -0.027 4.318 4.340 0.009 0.000 0.202 45 L C 1.786 178.663 176.870 0.012 0.000 1.076 45 L CA 1.589 56.504 54.840 0.125 0.000 0.761 45 L CB -0.749 41.381 42.059 0.119 0.000 0.921 45 L HN 0.222 nan 8.230 nan 0.000 0.444 46 L N -0.415 120.820 121.223 0.020 0.000 2.465 46 L HA -0.104 4.242 4.340 0.009 0.000 0.224 46 L C 2.331 179.179 176.870 -0.037 0.000 1.145 46 L CA 0.803 55.637 54.840 -0.011 0.000 0.834 46 L CB -0.358 41.702 42.059 0.002 0.000 0.944 46 L HN 0.429 nan 8.230 nan 0.000 0.451 47 E N 0.256 120.422 120.200 -0.058 0.000 2.285 47 E HA -0.117 4.238 4.350 0.009 0.000 0.194 47 E C 1.785 178.313 176.600 -0.120 0.000 0.997 47 E CA 0.586 56.931 56.400 -0.093 0.000 0.845 47 E CB 0.322 29.943 29.700 -0.132 0.000 0.782 47 E HN 0.407 nan 8.360 nan 0.000 0.491 48 R N -0.642 119.778 120.500 -0.133 0.000 2.446 48 R HA 0.210 4.555 4.340 0.009 0.000 0.254 48 R C -0.360 175.868 176.300 -0.120 0.000 0.918 48 R CA -0.351 55.662 56.100 -0.145 0.000 1.069 48 R CB 0.730 30.912 30.300 -0.197 0.000 1.194 48 R HN -0.014 nan 8.270 nan 0.000 0.534 49 L N 1.592 122.759 121.223 -0.093 0.000 2.292 49 L HA 0.326 4.672 4.340 0.009 0.000 0.284 49 L C -0.887 175.945 176.870 -0.063 0.000 1.065 49 L CA 0.056 54.848 54.840 -0.081 0.000 0.806 49 L CB 0.855 42.876 42.059 -0.063 0.000 1.175 49 L HN -0.204 nan 8.230 nan 0.000 0.431 50 K N 5.032 125.396 120.400 -0.059 0.000 2.545 50 K HA 0.828 5.154 4.320 0.009 0.000 0.252 50 K C -1.194 175.383 176.600 -0.038 0.000 0.948 50 K CA -0.452 55.807 56.287 -0.046 0.000 0.827 50 K CB 1.896 34.369 32.500 -0.046 0.000 1.128 50 K HN 0.707 nan 8.250 nan 0.000 0.429 51 A N 2.366 125.167 122.820 -0.032 0.000 2.568 51 A HA 0.511 4.836 4.320 0.009 0.000 0.291 51 A C 0.525 178.096 177.584 -0.023 0.000 1.159 51 A CA -0.652 51.370 52.037 -0.026 0.000 0.679 51 A CB 0.460 19.445 19.000 -0.025 0.000 1.285 51 A HN 0.565 nan 8.150 nan 0.000 0.428 52 L N -0.475 120.736 121.223 -0.020 0.000 2.005 52 L HA 0.072 4.418 4.340 0.009 0.000 0.207 52 L C 0.959 177.818 176.870 -0.017 0.000 1.072 52 L CA 1.681 56.510 54.840 -0.019 0.000 0.744 52 L CB 0.130 42.178 42.059 -0.018 0.000 0.895 52 L HN 0.805 nan 8.230 nan 0.000 0.433 53 E N -0.859 119.330 120.200 -0.018 0.000 2.291 53 E HA 0.355 4.710 4.350 0.009 0.000 0.276 53 E C -1.686 174.901 176.600 -0.022 0.000 0.896 53 E CA -0.385 56.005 56.400 -0.018 0.000 0.774 53 E CB 2.220 31.911 29.700 -0.015 0.000 1.227 53 E HN -0.226 nan 8.360 nan 0.000 0.413 54 V N 4.767 124.668 119.914 -0.022 0.000 2.409 54 V HA 0.565 4.690 4.120 0.009 0.000 0.291 54 V C -0.131 175.948 176.094 -0.024 0.000 1.020 54 V CA -0.637 61.649 62.300 -0.025 0.000 0.848 54 V CB 1.456 33.264 31.823 -0.024 0.000 0.990 54 V HN 0.608 nan 8.190 nan 0.000 0.430 55 R N 2.845 123.327 120.500 -0.030 0.000 2.807 55 R HA 0.821 5.167 4.340 0.009 0.000 0.276 55 R C -1.550 174.729 176.300 -0.035 0.000 0.979 55 R CA -0.833 55.249 56.100 -0.030 0.000 0.928 55 R CB 2.754 33.035 30.300 -0.031 0.000 1.191 55 R HN 0.488 nan 8.270 nan 0.000 0.471 56 V N 1.367 121.262 119.914 -0.032 0.000 2.459 56 V HA 0.326 4.452 4.120 0.009 0.000 0.295 56 V C -0.456 175.614 176.094 -0.040 0.000 1.029 56 V CA -0.796 61.484 62.300 -0.033 0.000 0.874 56 V CB 1.664 33.473 31.823 -0.024 0.000 0.985 56 V HN 0.835 nan 8.190 nan 0.000 0.438 57 C N 6.087 125.357 119.300 -0.049 0.000 2.345 57 C HA 0.798 5.263 4.460 0.009 0.000 0.323 57 C C -0.323 174.634 174.990 -0.055 0.000 1.276 57 C CA -0.214 58.771 59.018 -0.056 0.000 1.543 57 C CB 0.479 28.176 27.740 -0.072 0.000 2.211 57 C HN 0.717 nan 8.230 nan 0.000 0.493 58 V N 8.225 128.106 119.914 -0.056 0.000 2.384 58 V HA 0.468 4.594 4.120 0.009 0.000 0.287 58 V C -0.030 176.016 176.094 -0.080 0.000 1.020 58 V CA -0.418 61.845 62.300 -0.062 0.000 0.850 58 V CB 1.220 33.009 31.823 -0.057 0.000 0.987 58 V HN 0.703 nan 8.190 nan 0.000 0.436 59 I N 3.247 123.763 120.570 -0.090 0.000 2.499 59 I HA 0.404 4.580 4.170 0.009 0.000 0.296 59 I C 0.518 176.506 176.117 -0.214 0.000 0.992 59 I CA -0.816 60.411 61.300 -0.122 0.000 1.297 59 I CB 1.420 39.376 38.000 -0.073 0.000 1.410 59 I HN 0.597 nan 8.210 nan 0.000 0.507 60 E N 2.262 122.209 120.200 -0.423 0.000 2.392 60 E HA 0.064 4.420 4.350 0.009 0.000 0.264 60 E C 0.064 176.345 176.600 -0.532 0.000 1.024 60 E CA 0.114 56.127 56.400 -0.644 0.000 0.903 60 E CB 0.418 29.369 29.700 -1.249 0.000 0.963 60 E HN 0.491 nan 8.360 nan 0.000 0.432 61 S N 1.901 117.442 115.700 -0.265 0.000 2.533 61 S HA 0.530 5.005 4.470 0.009 0.000 0.282 61 S C 0.093 174.733 174.600 0.065 0.000 1.304 61 S CA 0.589 58.745 58.200 -0.074 0.000 1.063 61 S CB -0.165 63.016 63.200 -0.031 0.000 0.881 61 S HN 0.699 nan 8.310 nan 0.000 0.493 62 G N 3.461 112.339 108.800 0.130 0.000 2.317 62 G HA2 0.063 4.029 3.960 0.009 0.000 0.445 62 G HA3 0.063 4.029 3.960 0.009 0.000 0.445 62 G C -0.221 174.768 174.900 0.149 0.000 1.486 62 G CA -0.014 45.197 45.100 0.185 0.000 0.991 62 G HN 0.599 nan 8.290 nan 0.000 0.660 63 E N 0.214 120.448 120.200 0.057 0.000 2.208 63 E HA -0.042 4.314 4.350 0.009 0.000 0.193 63 E C 2.368 178.938 176.600 -0.049 0.000 0.988 63 E CA 1.936 58.329 56.400 -0.011 0.000 0.828 63 E CB -0.063 29.598 29.700 -0.066 0.000 0.763 63 E HN 0.629 nan 8.360 nan 0.000 0.478 64 K N -0.927 119.420 120.400 -0.089 0.000 2.442 64 K HA -0.132 4.193 4.320 0.009 0.000 0.198 64 K C 0.802 177.232 176.600 -0.284 0.000 1.042 64 K CA 1.055 57.209 56.287 -0.222 0.000 0.958 64 K CB -0.269 32.045 32.500 -0.310 0.000 0.766 64 K HN 0.185 nan 8.250 nan 0.000 0.474 65 Y N 1.623 121.907 120.300 -0.026 0.000 2.466 65 Y HA 0.168 4.725 4.550 0.011 0.000 0.272 65 Y C 0.516 176.418 175.900 0.004 0.000 1.169 65 Y CA -0.142 57.956 58.100 -0.004 0.000 1.285 65 Y CB 0.460 38.921 38.460 0.001 0.000 1.078 65 Y HN -0.074 nan 8.280 nan 0.000 0.523 66 K N 2.856 123.308 120.400 0.087 0.000 2.155 66 K HA 0.088 4.414 4.320 0.009 0.000 0.240 66 K C -0.858 175.770 176.600 0.047 0.000 1.193 66 K CA -0.009 56.310 56.287 0.054 0.000 1.104 66 K CB -0.684 31.821 32.500 0.010 0.000 1.558 66 K HN 0.434 nan 8.250 nan 0.000 0.313 67 N N 0.232 118.986 118.700 0.090 0.000 3.316 67 N HA 0.092 4.837 4.740 0.009 0.000 0.300 67 N C 0.167 175.790 175.510 0.189 0.000 1.567 67 N CA -0.869 52.257 53.050 0.126 0.000 0.821 67 N CB -0.172 38.382 38.487 0.111 0.000 1.748 67 N HN 0.016 nan 8.380 nan 0.000 0.603 68 F N -0.123 119.890 119.950 0.105 0.000 2.186 68 F HA -0.048 4.484 4.527 0.008 0.000 0.299 68 F C 2.250 178.119 175.800 0.114 0.000 1.090 68 F CA 1.597 59.666 58.000 0.114 0.000 1.307 68 F CB -0.335 38.727 39.000 0.104 0.000 1.019 68 F HN 0.708 nan 8.300 nan 0.000 0.489 69 H N -0.392 118.590 119.070 -0.146 0.000 2.352 69 H HA -0.124 4.438 4.556 0.010 0.000 0.299 69 H C 2.040 177.247 175.328 -0.202 0.000 1.097 69 H CA 1.870 57.779 56.048 -0.231 0.000 1.311 69 H CB -0.091 29.660 29.762 -0.020 0.000 1.377 69 H HN 0.328 nan 8.280 nan 0.000 0.504 70 S N 0.504 116.200 115.700 -0.006 0.000 2.414 70 S HA -0.079 4.397 4.470 0.009 0.000 0.227 70 S C 2.215 176.745 174.600 -0.117 0.000 1.022 70 S CA 0.625 58.809 58.200 -0.027 0.000 0.958 70 S CB -0.162 63.090 63.200 0.087 0.000 0.797 70 S HN 0.263 nan 8.310 nan 0.000 0.493 71 L N 2.112 123.264 121.223 -0.118 0.000 2.083 71 L HA -0.029 4.317 4.340 0.009 0.000 0.209 71 L C 2.274 179.013 176.870 -0.217 0.000 1.083 71 L CA 1.753 56.529 54.840 -0.108 0.000 0.752 71 L CB -0.421 41.657 42.059 0.031 0.000 0.899 71 L HN 0.279 nan 8.230 nan 0.000 0.433 72 E N -0.737 119.196 120.200 -0.446 0.000 2.110 72 E HA -0.239 4.116 4.350 0.009 0.000 0.193 72 E C 2.301 178.745 176.600 -0.261 0.000 0.988 72 E CA 0.941 57.077 56.400 -0.441 0.000 0.804 72 E CB 0.004 29.221 29.700 -0.805 0.000 0.745 72 E HN 0.477 nan 8.360 nan 0.000 0.458 73 R N 0.004 120.332 120.500 -0.286 0.000 2.092 73 R HA -0.090 4.256 4.340 0.009 0.000 0.231 73 R C 2.446 178.666 176.300 -0.134 0.000 1.119 73 R CA 1.262 57.245 56.100 -0.196 0.000 0.970 73 R CB -0.227 29.956 30.300 -0.195 0.000 0.864 73 R HN 0.282 nan 8.270 nan 0.000 0.440 74 I N 0.776 121.261 120.570 -0.141 0.000 2.252 74 I HA -0.277 3.899 4.170 0.009 0.000 0.245 74 I C 2.148 178.154 176.117 -0.184 0.000 1.102 74 I CA 1.241 62.453 61.300 -0.146 0.000 1.385 74 I CB -0.203 37.714 38.000 -0.139 0.000 1.064 74 I HN 0.117 nan 8.210 nan 0.000 0.414 75 L N 0.319 121.456 121.223 -0.144 0.000 2.056 75 L HA -0.179 4.166 4.340 0.009 0.000 0.207 75 L C 2.296 179.195 176.870 0.047 0.000 1.078 75 L CA 1.137 55.913 54.840 -0.107 0.000 0.749 75 L CB -0.713 41.389 42.059 0.072 0.000 0.901 75 L HN 0.287 nan 8.230 nan 0.000 0.433 76 N N 0.155 118.921 118.700 0.109 0.000 2.166 76 N HA -0.169 4.577 4.740 0.009 0.000 0.186 76 N C 1.555 177.126 175.510 0.102 0.000 1.019 76 N CA 1.115 54.275 53.050 0.184 0.000 0.856 76 N CB -0.462 38.058 38.487 0.055 0.000 0.993 76 N HN 0.384 nan 8.380 nan 0.000 0.426 77 N N 0.743 119.433 118.700 -0.018 0.000 2.223 77 N HA -0.061 4.684 4.740 0.009 0.000 0.185 77 N C 1.500 176.954 175.510 -0.093 0.000 1.016 77 N CA 0.922 53.942 53.050 -0.050 0.000 0.863 77 N CB 0.051 38.489 38.487 -0.082 0.000 0.983 77 N HN 0.225 nan 8.380 nan 0.000 0.429 78 A N 0.401 123.086 122.820 -0.226 0.000 1.968 78 A HA -0.030 4.295 4.320 0.009 0.000 0.217 78 A C 1.711 179.180 177.584 -0.192 0.000 1.169 78 A CA 0.801 52.577 52.037 -0.434 0.000 0.638 78 A CB -0.500 17.833 19.000 -1.111 0.000 0.812 78 A HN 0.122 nan 8.150 nan 0.000 0.446 79 F N 0.321 120.322 119.950 0.086 0.000 2.259 79 F HA -0.016 4.516 4.527 0.009 0.000 0.298 79 F C 2.428 178.292 175.800 0.106 0.000 1.088 79 F CA 1.177 59.303 58.000 0.210 0.000 1.358 79 F CB -0.098 39.018 39.000 0.193 0.000 1.040 79 F HN 0.182 nan 8.300 nan 0.000 0.505 80 E N 0.243 120.574 120.200 0.219 0.000 2.106 80 E HA -0.178 4.178 4.350 0.009 0.000 0.192 80 E C 2.094 178.745 176.600 0.084 0.000 0.984 80 E CA 1.468 57.942 56.400 0.123 0.000 0.806 80 E CB -0.459 29.282 29.700 0.069 0.000 0.750 80 E HN 0.501 nan 8.360 nan 0.000 0.458 81 M N -0.836 118.797 119.600 0.055 0.000 2.494 81 M HA 0.170 4.655 4.480 0.009 0.000 0.232 81 M C -0.375 175.952 176.300 0.045 0.000 1.137 81 M CA 0.320 55.638 55.300 0.030 0.000 1.012 81 M CB 0.126 32.722 32.600 -0.007 0.000 1.567 81 M HN -0.211 nan 8.290 nan 0.000 0.486 82 Q N 2.043 121.903 119.800 0.100 0.000 2.457 82 Q HA -0.087 4.258 4.340 0.009 0.000 0.333 82 Q C -1.182 174.853 176.000 0.059 0.000 1.448 82 Q CA 0.228 56.107 55.803 0.127 0.000 0.891 82 Q CB -1.783 27.016 28.738 0.101 0.000 1.142 82 Q HN 0.666 nan 8.270 nan 0.000 0.375 83 L N 1.505 122.765 121.223 0.061 0.000 2.371 83 L HA 0.318 4.663 4.340 0.009 0.000 0.272 83 L C 0.923 177.694 176.870 -0.165 0.000 1.124 83 L CA -0.288 54.546 54.840 -0.009 0.000 0.816 83 L CB 0.552 42.573 42.059 -0.064 0.000 1.129 83 L HN 0.470 nan 8.230 nan 0.000 0.448 84 N N 1.161 119.665 118.700 -0.326 0.000 3.061 84 N HA 0.318 5.063 4.740 0.009 0.000 0.346 84 N C 0.532 175.698 175.510 -0.573 0.000 1.392 84 N CA -0.997 51.582 53.050 -0.786 0.000 0.762 84 N CB 0.271 38.498 38.487 -0.434 0.000 1.367 84 N HN 0.431 nan 8.380 nan 0.000 0.607 85 R N -1.423 118.763 120.500 -0.523 0.000 2.237 85 R HA -0.001 4.344 4.340 0.009 0.000 0.219 85 R C 0.255 176.358 176.300 -0.329 0.000 1.080 85 R CA 1.089 56.985 56.100 -0.340 0.000 0.995 85 R CB -0.617 29.494 30.300 -0.314 0.000 0.875 85 R HN 0.565 nan 8.270 nan 0.000 0.462 86 H N 0.365 119.386 119.070 -0.081 0.000 2.551 86 H HA 0.301 4.862 4.556 0.009 0.000 0.271 86 H C 0.244 175.554 175.328 -0.030 0.000 0.984 86 H CA -0.063 55.962 56.048 -0.037 0.000 1.164 86 H CB 0.551 30.291 29.762 -0.037 0.000 1.437 86 H HN 0.107 nan 8.280 nan 0.000 0.550 87 S N 0.982 116.701 115.700 0.032 0.000 2.634 87 S HA 0.306 4.781 4.470 0.009 0.000 0.261 87 S C 0.075 174.692 174.600 0.028 0.000 1.271 87 S CA -0.477 57.731 58.200 0.014 0.000 0.985 87 S CB 1.263 64.447 63.200 -0.028 0.000 0.968 87 S HN 0.161 nan 8.310 nan 0.000 0.568 88 L N 1.115 122.346 121.223 0.014 0.000 2.401 88 L HA 0.613 4.958 4.340 0.009 0.000 0.266 88 L C -1.242 175.637 176.870 0.016 0.000 0.991 88 L CA -0.255 54.607 54.840 0.036 0.000 0.818 88 L CB 1.587 43.666 42.059 0.035 0.000 1.321 88 L HN 0.629 nan 8.230 nan 0.000 0.413 89 M N 5.316 124.954 119.600 0.064 0.000 2.294 89 M HA 0.514 5.000 4.480 0.009 0.000 0.335 89 M C -1.176 175.188 176.300 0.106 0.000 1.079 89 M CA -0.382 54.945 55.300 0.045 0.000 0.982 89 M CB 1.839 34.450 32.600 0.018 0.000 1.651 89 M HN 0.418 nan 8.290 nan 0.000 0.437 90 I N 2.386 122.989 120.570 0.055 0.000 2.362 90 I HA 0.472 4.647 4.170 0.009 0.000 0.289 90 I C -0.085 176.066 176.117 0.056 0.000 0.994 90 I CA -0.630 60.708 61.300 0.064 0.000 1.158 90 I CB 1.794 39.808 38.000 0.023 0.000 1.315 90 I HN 0.704 nan 8.210 nan 0.000 0.451 91 A N 7.304 130.181 122.820 0.095 0.000 2.294 91 A HA 0.595 4.920 4.320 0.009 0.000 0.316 91 A C -0.719 176.871 177.584 0.010 0.000 1.359 91 A CA -0.326 51.750 52.037 0.065 0.000 0.956 91 A CB 0.315 19.392 19.000 0.127 0.000 1.155 91 A HN 0.637 nan 8.150 nan 0.000 0.544 92 L N 3.860 125.063 121.223 -0.033 0.000 2.371 92 L HA 0.709 5.054 4.340 0.009 0.000 0.262 92 L C 0.350 177.159 176.870 -0.101 0.000 1.054 92 L CA 0.926 55.704 54.840 -0.103 0.000 0.924 92 L CB 0.470 42.469 42.059 -0.099 0.000 1.295 92 L HN 0.926 nan 8.230 nan 0.000 0.441 93 G N 1.369 110.107 108.800 -0.104 0.000 2.348 93 G HA2 0.433 4.398 3.960 0.009 0.000 0.296 93 G HA3 0.433 4.398 3.960 0.009 0.000 0.296 93 G C -0.392 174.479 174.900 -0.048 0.000 1.258 93 G CA -0.186 44.873 45.100 -0.068 0.000 0.868 93 G HN 0.653 nan 8.290 nan 0.000 0.488 94 G N -1.001 107.787 108.800 -0.020 0.000 2.580 94 G HA2 0.470 4.435 3.960 0.009 0.000 0.225 94 G HA3 0.470 4.435 3.960 0.009 0.000 0.225 94 G C 1.430 176.329 174.900 -0.003 0.000 1.521 94 G CA 0.821 45.917 45.100 -0.008 0.000 1.068 94 G HN 1.596 nan 8.290 nan 0.000 0.564 95 G N -1.491 107.305 108.800 -0.007 0.000 2.448 95 G HA2 -0.003 3.962 3.960 0.009 0.000 0.218 95 G HA3 -0.003 3.962 3.960 0.009 0.000 0.218 95 G C 1.609 176.501 174.900 -0.014 0.000 1.135 95 G CA 1.128 46.222 45.100 -0.011 0.000 0.784 95 G HN 0.366 nan 8.290 nan 0.000 0.543 96 V N 1.614 121.520 119.914 -0.013 0.000 2.358 96 V HA -0.119 4.006 4.120 0.009 0.000 0.246 96 V C 2.749 178.843 176.094 -0.000 0.000 1.047 96 V CA 1.034 63.329 62.300 -0.008 0.000 1.035 96 V CB -0.284 31.541 31.823 0.004 0.000 0.658 96 V HN 0.261 nan 8.190 nan 0.000 0.452 97 I N 1.279 121.849 120.570 0.001 0.000 2.202 97 I HA -0.163 4.012 4.170 0.009 0.000 0.242 97 I C 2.789 178.911 176.117 0.008 0.000 1.091 97 I CA 2.117 63.417 61.300 -0.001 0.000 1.368 97 I CB -1.629 36.367 38.000 -0.008 0.000 1.058 97 I HN 0.528 nan 8.210 nan 0.000 0.410 98 S N 0.767 116.483 115.700 0.028 0.000 2.399 98 S HA -0.195 4.281 4.470 0.009 0.000 0.231 98 S C 1.546 176.168 174.600 0.038 0.000 1.022 98 S CA 1.452 59.695 58.200 0.072 0.000 0.983 98 S CB -0.492 62.767 63.200 0.097 0.000 0.803 98 S HN 0.352 nan 8.310 nan 0.000 0.480 99 D N 1.196 121.600 120.400 0.007 0.000 2.149 99 D HA 0.128 4.773 4.640 0.009 0.000 0.201 99 D C 2.011 178.304 176.300 -0.012 0.000 0.972 99 D CA 1.043 55.032 54.000 -0.018 0.000 0.835 99 D CB -0.283 40.494 40.800 -0.038 0.000 0.966 99 D HN 0.405 nan 8.370 nan 0.000 0.476 100 M N -0.158 119.442 119.600 -0.001 0.000 2.156 100 M HA -0.090 4.396 4.480 0.009 0.000 0.264 100 M C 2.100 178.382 176.300 -0.031 0.000 1.067 100 M CA 0.784 56.100 55.300 0.027 0.000 1.131 100 M CB 0.039 32.650 32.600 0.019 0.000 1.368 100 M HN -0.083 nan 8.290 nan 0.000 0.416 101 V N 0.136 119.998 119.914 -0.087 0.000 2.358 101 V HA -0.168 3.957 4.120 0.009 0.000 0.246 101 V C 2.569 178.424 176.094 -0.399 0.000 1.047 101 V CA 2.154 64.356 62.300 -0.164 0.000 1.035 101 V CB -1.583 30.197 31.823 -0.071 0.000 0.658 101 V HN 0.617 nan 8.190 nan 0.000 0.452 102 G N -1.047 107.404 108.800 -0.581 0.000 2.422 102 G HA2 -0.294 3.672 3.960 0.009 0.000 0.218 102 G HA3 -0.294 3.672 3.960 0.009 0.000 0.218 102 G C 1.521 176.165 174.900 -0.427 0.000 1.146 102 G CA 0.868 45.314 45.100 -1.090 0.000 0.769 102 G HN 0.484 nan 8.290 nan 0.000 0.547 103 F N 2.196 121.949 119.950 -0.328 0.000 2.293 103 F HA 0.340 4.873 4.527 0.010 0.000 0.297 103 F C 2.593 178.280 175.800 -0.188 0.000 1.089 103 F CA 0.544 58.417 58.000 -0.211 0.000 1.377 103 F CB -0.217 38.703 39.000 -0.133 0.000 1.051 103 F HN 0.204 nan 8.300 nan 0.000 0.511 104 A N -0.213 122.435 122.820 -0.287 0.000 1.929 104 A HA -0.122 4.203 4.320 0.009 0.000 0.216 104 A C 2.350 179.763 177.584 -0.284 0.000 1.176 104 A CA 1.809 53.655 52.037 -0.317 0.000 0.628 104 A CB -1.268 17.602 19.000 -0.218 0.000 0.816 104 A HN 0.448 nan 8.150 nan 0.000 0.444 105 S N 0.459 115.980 115.700 -0.298 0.000 2.428 105 S HA -0.135 4.340 4.470 0.009 0.000 0.230 105 S C 2.026 176.429 174.600 -0.327 0.000 1.014 105 S CA 1.471 59.546 58.200 -0.209 0.000 0.957 105 S CB -0.754 62.379 63.200 -0.111 0.000 0.784 105 S HN 0.848 nan 8.310 nan 0.000 0.499 106 S N 2.745 118.106 115.700 -0.566 0.000 2.428 106 S HA 0.034 4.510 4.470 0.009 0.000 0.230 106 S C 1.901 176.298 174.600 -0.338 0.000 1.014 106 S CA 0.735 58.514 58.200 -0.702 0.000 0.957 106 S CB -0.910 61.988 63.200 -0.503 0.000 0.784 106 S HN 0.861 nan 8.310 nan 0.000 0.499 107 I N -3.379 117.005 120.570 -0.310 0.000 3.854 107 I HA 0.415 4.590 4.170 0.009 0.000 0.312 107 I C 0.510 176.569 176.117 -0.096 0.000 1.273 107 I CA -0.652 60.514 61.300 -0.223 0.000 1.298 107 I CB -0.220 37.568 38.000 -0.354 0.000 1.071 107 I HN 0.097 nan 8.210 nan 0.000 0.428 108 Y N 2.762 122.951 120.300 -0.185 0.000 2.537 108 Y HA 0.233 4.788 4.550 0.009 0.000 0.339 108 Y C 0.035 175.980 175.900 0.075 0.000 1.066 108 Y CA -0.447 57.595 58.100 -0.097 0.000 1.357 108 Y CB -0.124 38.239 38.460 -0.162 0.000 1.175 108 Y HN 0.191 nan 8.280 nan 0.000 0.525 109 F N 4.899 124.529 119.950 -0.533 0.000 3.090 109 F HA -0.405 4.127 4.527 0.009 0.000 0.282 109 F C 1.005 176.700 175.800 -0.175 0.000 0.923 109 F CA 1.337 59.123 58.000 -0.357 0.000 0.977 109 F CB -1.077 37.687 39.000 -0.393 0.000 0.954 109 F HN 0.777 nan 8.300 nan 0.000 0.695 110 R N -2.050 118.417 120.500 -0.055 0.000 4.000 110 R HA -0.155 4.190 4.340 0.009 0.000 0.362 110 R C 0.681 176.974 176.300 -0.013 0.000 1.183 110 R CA 0.937 57.015 56.100 -0.037 0.000 1.011 110 R CB -1.795 28.489 30.300 -0.027 0.000 1.501 110 R HN 1.449 nan 8.270 nan 0.000 0.553 111 G N 0.520 109.316 108.800 -0.006 0.000 2.952 111 G HA2 0.241 4.206 3.960 0.009 0.000 0.431 111 G HA3 0.241 4.206 3.960 0.009 0.000 0.431 111 G C -0.474 174.476 174.900 0.083 0.000 1.325 111 G CA -0.432 44.663 45.100 -0.008 0.000 1.146 111 G HN 0.331 nan 8.290 nan 0.000 0.581 112 I N -1.088 119.549 120.570 0.112 0.000 2.892 112 I HA 0.758 4.933 4.170 0.009 0.000 0.306 112 I C -0.557 175.733 176.117 0.287 0.000 1.078 112 I CA -1.428 59.968 61.300 0.160 0.000 1.032 112 I CB 2.083 40.168 38.000 0.141 0.000 1.229 112 I HN 0.197 nan 8.210 nan 0.000 0.435 113 D N 3.693 124.221 120.400 0.213 0.000 2.443 113 D HA 0.321 4.967 4.640 0.009 0.000 0.239 113 D C -0.737 175.732 176.300 0.281 0.000 1.136 113 D CA 0.800 54.924 54.000 0.207 0.000 0.879 113 D CB 1.008 41.859 40.800 0.085 0.000 1.195 113 D HN 0.514 nan 8.370 nan 0.000 0.443 114 F N -0.275 119.703 119.950 0.045 0.000 2.601 114 F HA 0.640 5.173 4.527 0.009 0.000 0.309 114 F C -1.507 174.285 175.800 -0.015 0.000 1.089 114 F CA -1.201 56.814 58.000 0.024 0.000 0.940 114 F CB 1.026 40.062 39.000 0.059 0.000 1.273 114 F HN 0.137 nan 8.300 nan 0.000 0.450 115 I N 2.929 123.452 120.570 -0.079 0.000 2.436 115 I HA 0.316 4.491 4.170 0.009 0.000 0.289 115 I C -0.952 175.167 176.117 0.003 0.000 1.010 115 I CA -0.651 60.571 61.300 -0.130 0.000 1.098 115 I CB 1.930 39.964 38.000 0.057 0.000 1.266 115 I HN 0.679 nan 8.210 nan 0.000 0.434 116 N N 6.988 125.652 118.700 -0.060 0.000 2.434 116 N HA 0.504 5.250 4.740 0.009 0.000 0.272 116 N C -0.891 174.691 175.510 0.120 0.000 1.040 116 N CA -0.339 52.749 53.050 0.064 0.000 0.956 116 N CB 1.275 39.790 38.487 0.046 0.000 1.108 116 N HN 0.421 nan 8.380 nan 0.000 0.481 117 I N 3.823 124.447 120.570 0.090 0.000 2.668 117 I HA 0.267 4.443 4.170 0.009 0.000 0.276 117 I C -2.250 173.830 176.117 -0.061 0.000 1.139 117 I CA -1.973 59.368 61.300 0.068 0.000 1.133 117 I CB 1.054 39.073 38.000 0.031 0.000 1.327 117 I HN 0.253 nan 8.210 nan 0.000 0.520 118 P HA 0.093 nan 4.420 nan 0.000 0.271 118 P C 0.588 177.835 177.300 -0.088 0.000 1.216 118 P CA 0.069 63.153 63.100 -0.026 0.000 0.776 118 P CB 1.353 33.074 31.700 0.035 0.000 0.881 119 T N -1.835 112.651 114.554 -0.113 0.000 3.026 119 T HA 0.058 4.414 4.350 0.009 0.000 0.245 119 T C 0.893 175.610 174.700 0.029 0.000 1.004 119 T CA 0.354 62.386 62.100 -0.114 0.000 1.069 119 T CB -0.915 67.834 68.868 -0.197 0.000 1.005 119 T HN 0.502 nan 8.240 nan 0.000 0.472 120 T N 0.482 115.050 114.554 0.024 0.000 2.828 120 T HA 0.484 4.839 4.350 0.009 0.000 0.290 120 T C 1.218 175.935 174.700 0.028 0.000 1.019 120 T CA -0.762 61.365 62.100 0.045 0.000 1.031 120 T CB 0.935 69.820 68.868 0.028 0.000 1.001 120 T HN 0.133 nan 8.240 nan 0.000 0.531 121 L N 0.813 122.031 121.223 -0.008 0.000 2.093 121 L HA 0.009 4.355 4.340 0.009 0.000 0.208 121 L C 2.515 179.345 176.870 -0.066 0.000 1.085 121 L CA 0.897 55.688 54.840 -0.082 0.000 0.755 121 L CB -0.352 41.535 42.059 -0.287 0.000 0.904 121 L HN 0.659 nan 8.230 nan 0.000 0.435 122 L N -0.156 121.036 121.223 -0.051 0.000 2.046 122 L HA -0.175 4.171 4.340 0.009 0.000 0.208 122 L C 2.522 179.383 176.870 -0.014 0.000 1.077 122 L CA 2.122 56.944 54.840 -0.030 0.000 0.747 122 L CB -0.880 41.169 42.059 -0.017 0.000 0.896 122 L HN 0.266 nan 8.230 nan 0.000 0.432 123 A N -0.683 122.134 122.820 -0.005 0.000 1.969 123 A HA -0.203 4.122 4.320 0.009 0.000 0.218 123 A C 2.078 179.673 177.584 0.018 0.000 1.169 123 A CA 1.176 53.218 52.037 0.007 0.000 0.635 123 A CB -0.354 18.652 19.000 0.009 0.000 0.810 123 A HN 0.642 nan 8.150 nan 0.000 0.445 124 Q N -0.440 119.372 119.800 0.019 0.000 2.172 124 Q HA -0.088 4.258 4.340 0.009 0.000 0.200 124 Q C 2.018 178.026 176.000 0.012 0.000 0.964 124 Q CA 1.801 57.624 55.803 0.033 0.000 0.855 124 Q CB -0.213 28.555 28.738 0.050 0.000 0.918 124 Q HN 0.741 nan 8.270 nan 0.000 0.444 125 V N -3.346 116.563 119.914 -0.009 0.000 3.590 125 V HA 0.077 4.202 4.120 0.009 0.000 0.265 125 V C 0.867 176.941 176.094 -0.034 0.000 1.239 125 V CA 1.368 63.651 62.300 -0.028 0.000 1.117 125 V CB 0.485 32.284 31.823 -0.041 0.000 0.818 125 V HN 0.082 nan 8.190 nan 0.000 0.451 126 D N -0.057 120.332 120.400 -0.017 0.000 2.690 126 D HA 0.320 4.965 4.640 0.009 0.000 0.235 126 D C 1.926 178.228 176.300 0.003 0.000 1.327 126 D CA 1.045 55.036 54.000 -0.015 0.000 1.264 126 D CB 0.396 41.194 40.800 -0.004 0.000 1.574 126 D HN 0.259 nan 8.370 nan 0.000 0.421 127 A N 0.535 123.361 122.820 0.010 0.000 1.929 127 A HA -0.023 4.303 4.320 0.009 0.000 0.216 127 A C 2.069 179.684 177.584 0.052 0.000 1.176 127 A CA 2.319 54.369 52.037 0.021 0.000 0.628 127 A CB -0.639 18.366 19.000 0.008 0.000 0.816 127 A HN 0.339 nan 8.150 nan 0.000 0.444 128 S N -1.148 114.586 115.700 0.057 0.000 2.522 128 S HA 0.169 4.644 4.470 0.009 0.000 0.227 128 S C 0.388 175.049 174.600 0.103 0.000 0.986 128 S CA 0.363 58.613 58.200 0.083 0.000 0.929 128 S CB -0.398 62.844 63.200 0.071 0.000 0.769 128 S HN 0.115 nan 8.310 nan 0.000 0.529 129 V N 1.414 121.378 119.914 0.083 0.000 2.398 129 V HA 0.718 4.844 4.120 0.009 0.000 0.286 129 V C 1.104 177.257 176.094 0.099 0.000 1.026 129 V CA 0.235 62.591 62.300 0.093 0.000 0.868 129 V CB 0.530 32.359 31.823 0.010 0.000 0.982 129 V HN 0.543 nan 8.190 nan 0.000 0.443 130 G N 3.210 112.106 108.800 0.161 0.000 2.541 130 G HA2 0.105 4.070 3.960 0.009 0.000 0.201 130 G HA3 0.105 4.070 3.960 0.009 0.000 0.201 130 G C 1.053 176.100 174.900 0.246 0.000 1.026 130 G CA 0.240 45.436 45.100 0.160 0.000 0.687 130 G HN 2.081 nan 8.290 nan 0.000 0.492 131 G N 0.086 109.034 108.800 0.247 0.000 2.157 131 G HA2 -0.247 3.719 3.960 0.009 0.000 0.248 131 G HA3 -0.247 3.719 3.960 0.009 0.000 0.248 131 G C 0.186 175.209 174.900 0.206 0.000 0.979 131 G CA 1.384 46.650 45.100 0.277 0.000 0.650 131 G HN 1.157 nan 8.290 nan 0.000 0.529 132 K N 1.936 122.404 120.400 0.113 0.000 2.315 132 K HA 0.447 4.772 4.320 0.009 0.000 0.291 132 K C 0.705 177.235 176.600 -0.116 0.000 1.074 132 K CA 0.595 56.815 56.287 -0.113 0.000 0.936 132 K CB -0.019 32.445 32.500 -0.060 0.000 1.049 132 K HN 0.404 nan 8.250 nan 0.000 0.471 133 T N 0.289 114.734 114.554 -0.182 0.000 2.932 133 T HA 0.877 5.233 4.350 0.009 0.000 0.289 133 T C 0.121 174.655 174.700 -0.276 0.000 1.039 133 T CA -0.693 61.327 62.100 -0.132 0.000 1.024 133 T CB 2.073 70.925 68.868 -0.026 0.000 1.090 133 T HN 0.598 nan 8.240 nan 0.000 0.496 134 G N 0.343 108.981 108.800 -0.270 0.000 2.328 134 G HA2 0.507 4.472 3.960 0.009 0.000 0.295 134 G HA3 0.507 4.472 3.960 0.009 0.000 0.295 134 G C -1.620 173.121 174.900 -0.264 0.000 1.413 134 G CA -0.525 44.298 45.100 -0.462 0.000 0.817 134 G HN 1.321 nan 8.290 nan 0.000 0.546 135 I N -2.349 118.060 120.570 -0.269 0.000 3.042 135 I HA 0.689 4.864 4.170 0.009 0.000 0.310 135 I C -0.908 175.167 176.117 -0.070 0.000 1.117 135 I CA -1.469 59.781 61.300 -0.083 0.000 1.003 135 I CB 2.363 40.393 38.000 0.050 0.000 1.228 135 I HN 0.261 nan 8.210 nan 0.000 0.443 136 N N 2.001 120.686 118.700 -0.025 0.000 2.524 136 N HA 0.533 5.278 4.740 0.009 0.000 0.283 136 N C -0.518 175.000 175.510 0.014 0.000 1.142 136 N CA -0.256 52.781 53.050 -0.022 0.000 0.984 136 N CB 1.595 40.057 38.487 -0.042 0.000 1.155 136 N HN 0.865 nan 8.380 nan 0.000 0.467 137 T N -2.626 111.942 114.554 0.023 0.000 2.916 137 T HA 0.459 4.814 4.350 0.009 0.000 0.292 137 T C -2.084 172.638 174.700 0.036 0.000 1.064 137 T CA -1.793 60.343 62.100 0.059 0.000 1.011 137 T CB 1.926 70.861 68.868 0.111 0.000 1.152 137 T HN 0.067 nan 8.240 nan 0.000 0.510 138 P HA -0.019 nan 4.420 nan 0.000 0.223 138 P C 0.381 177.563 177.300 -0.196 0.000 1.144 138 P CA 0.961 63.986 63.100 -0.125 0.000 0.783 138 P CB -0.190 31.381 31.700 -0.214 0.000 0.771 139 Y N -1.235 119.060 120.300 -0.007 0.000 2.517 139 Y HA 0.353 4.910 4.550 0.011 0.000 0.281 139 Y C 1.635 177.536 175.900 0.003 0.000 1.125 139 Y CA 0.829 58.926 58.100 -0.004 0.000 1.283 139 Y CB 0.194 38.647 38.460 -0.011 0.000 1.042 139 Y HN -0.075 nan 8.280 nan 0.000 0.547 140 G N -0.457 108.417 108.800 0.124 0.000 2.336 140 G HA2 0.158 4.124 3.960 0.009 0.000 0.300 140 G HA3 0.158 4.124 3.960 0.009 0.000 0.300 140 G C -1.656 173.270 174.900 0.042 0.000 1.375 140 G CA -1.285 43.865 45.100 0.083 0.000 0.885 140 G HN -0.140 nan 8.290 nan 0.000 0.599 141 K N 1.096 121.518 120.400 0.035 0.000 2.205 141 K HA 0.373 4.698 4.320 0.009 0.000 0.279 141 K C 0.112 176.696 176.600 -0.027 0.000 1.027 141 K CA -0.499 55.788 56.287 -0.001 0.000 0.932 141 K CB 0.523 33.032 32.500 0.014 0.000 1.032 141 K HN 0.521 nan 8.250 nan 0.000 0.466 142 N N 2.143 120.805 118.700 -0.064 0.000 2.727 142 N HA -0.202 4.544 4.740 0.009 0.000 0.249 142 N C 0.005 175.442 175.510 -0.121 0.000 1.048 142 N CA 0.641 53.624 53.050 -0.111 0.000 0.714 142 N CB -1.111 37.314 38.487 -0.103 0.000 0.959 142 N HN 0.576 nan 8.380 nan 0.000 0.544 143 L N -1.187 119.975 121.223 -0.102 0.000 2.556 143 L HA 0.234 4.579 4.340 0.009 0.000 0.226 143 L C 0.465 177.256 176.870 -0.131 0.000 1.089 143 L CA 0.443 55.228 54.840 -0.093 0.000 0.864 143 L CB 0.253 42.287 42.059 -0.042 0.000 1.067 143 L HN 0.094 nan 8.230 nan 0.000 0.477 144 I N 0.831 121.289 120.570 -0.186 0.000 2.382 144 I HA 0.594 4.770 4.170 0.009 0.000 0.285 144 I C 0.341 176.079 176.117 -0.632 0.000 1.007 144 I CA -0.056 61.086 61.300 -0.263 0.000 1.142 144 I CB 0.671 38.592 38.000 -0.131 0.000 1.289 144 I HN 0.005 nan 8.210 nan 0.000 0.453 145 G N 4.234 112.627 108.800 -0.678 0.000 2.570 145 G HA2 0.734 4.699 3.960 0.009 0.000 0.310 145 G HA3 0.734 4.699 3.960 0.009 0.000 0.310 145 G C -1.422 173.237 174.900 -0.402 0.000 1.266 145 G CA -0.262 44.235 45.100 -1.005 0.000 0.825 145 G HN 0.612 nan 8.290 nan 0.000 0.483 146 S N -1.490 114.075 115.700 -0.225 0.000 2.565 146 S HA 0.666 5.142 4.470 0.009 0.000 0.269 146 S C -1.698 172.837 174.600 -0.108 0.000 1.153 146 S CA -0.803 57.397 58.200 -0.000 0.000 0.835 146 S CB 1.495 64.853 63.200 0.263 0.000 1.122 146 S HN 0.646 nan 8.310 nan 0.000 0.462 147 F N 2.494 122.526 119.950 0.137 0.000 2.368 147 F HA 0.419 4.952 4.527 0.009 0.000 0.362 147 F C 0.886 176.828 175.800 0.238 0.000 1.137 147 F CA 0.015 58.105 58.000 0.151 0.000 1.161 147 F CB 0.606 39.669 39.000 0.105 0.000 1.265 147 F HN 0.696 nan 8.300 nan 0.000 0.530 148 H N 4.270 123.499 119.070 0.265 0.000 3.013 148 H HA 0.219 4.780 4.556 0.009 0.000 0.326 148 H C -0.866 174.679 175.328 0.361 0.000 0.973 148 H CA -0.921 55.288 56.048 0.269 0.000 1.369 148 H CB 1.139 31.018 29.762 0.195 0.000 1.598 148 H HN 0.462 nan 8.280 nan 0.000 0.518 149 Q N 5.462 125.246 119.800 -0.026 0.000 2.304 149 Q HA 0.220 4.565 4.340 0.009 0.000 0.260 149 Q C -2.237 173.471 176.000 -0.488 0.000 0.965 149 Q CA -1.866 53.883 55.803 -0.090 0.000 0.898 149 Q CB 1.343 30.121 28.738 0.068 0.000 1.196 149 Q HN 0.537 nan 8.270 nan 0.000 0.402 150 P HA 0.043 nan 4.420 nan 0.000 0.272 150 P C 0.354 176.996 177.300 -1.096 0.000 1.223 150 P CA -0.184 62.065 63.100 -1.420 0.000 0.784 150 P CB 1.223 32.098 31.700 -1.375 0.000 0.923 151 K N 1.135 121.106 120.400 -0.715 0.000 2.025 151 K HA 0.034 4.359 4.320 0.009 0.000 0.207 151 K C 0.389 176.812 176.600 -0.296 0.000 1.049 151 K CA 1.200 57.263 56.287 -0.373 0.000 0.933 151 K CB -0.066 32.325 32.500 -0.182 0.000 0.714 151 K HN 0.648 nan 8.250 nan 0.000 0.438 152 A N 0.081 122.717 122.820 -0.307 0.000 2.574 152 A HA 0.507 4.833 4.320 0.009 0.000 0.297 152 A C -1.557 175.886 177.584 -0.234 0.000 1.062 152 A CA -0.792 51.142 52.037 -0.172 0.000 0.686 152 A CB 2.020 20.987 19.000 -0.055 0.000 1.285 152 A HN -0.052 nan 8.150 nan 0.000 0.403 153 V N 1.879 121.691 119.914 -0.169 0.000 2.417 153 V HA 0.461 4.586 4.120 0.009 0.000 0.291 153 V C -1.362 174.674 176.094 -0.097 0.000 1.024 153 V CA -0.324 61.930 62.300 -0.078 0.000 0.861 153 V CB 0.994 32.836 31.823 0.031 0.000 0.985 153 V HN 0.738 nan 8.190 nan 0.000 0.436 154 Y N 4.669 125.086 120.300 0.196 0.000 2.334 154 Y HA 0.628 5.183 4.550 0.009 0.000 0.336 154 Y C 0.241 176.269 175.900 0.213 0.000 0.960 154 Y CA -0.587 57.655 58.100 0.237 0.000 1.164 154 Y CB 1.629 40.195 38.460 0.176 0.000 1.155 154 Y HN 0.493 nan 8.280 nan 0.000 0.478 155 M N 3.880 123.679 119.600 0.331 0.000 2.072 155 M HA 0.269 4.754 4.480 0.009 0.000 0.331 155 M C -1.330 175.124 176.300 0.257 0.000 1.004 155 M CA -0.327 55.130 55.300 0.262 0.000 0.952 155 M CB 1.065 33.771 32.600 0.177 0.000 1.511 155 M HN 0.509 nan 8.290 nan 0.000 0.422 156 D N 2.708 123.277 120.400 0.281 0.000 2.375 156 D HA 0.335 4.981 4.640 0.009 0.000 0.247 156 D C 0.121 176.423 176.300 0.003 0.000 1.061 156 D CA -0.512 53.545 54.000 0.094 0.000 0.834 156 D CB 1.888 42.633 40.800 -0.092 0.000 1.247 156 D HN 0.426 nan 8.370 nan 0.000 0.489 157 L N 2.872 124.079 121.223 -0.028 0.000 2.551 157 L HA 0.122 4.467 4.340 0.009 0.000 0.228 157 L C 2.225 179.030 176.870 -0.108 0.000 1.153 157 L CA 0.777 55.611 54.840 -0.010 0.000 0.851 157 L CB -0.447 41.629 42.059 0.027 0.000 0.959 157 L HN 0.562 nan 8.230 nan 0.000 0.451 158 A N -0.977 121.649 122.820 -0.324 0.000 2.014 158 A HA -0.109 4.217 4.320 0.009 0.000 0.218 158 A C 1.904 179.208 177.584 -0.468 0.000 1.163 158 A CA 1.104 52.870 52.037 -0.451 0.000 0.652 158 A CB -0.640 17.935 19.000 -0.709 0.000 0.808 158 A HN 0.336 nan 8.150 nan 0.000 0.449 159 F N -0.012 119.742 119.950 -0.328 0.000 2.407 159 F HA 0.066 4.598 4.527 0.009 0.000 0.299 159 F C 1.788 177.486 175.800 -0.169 0.000 1.097 159 F CA 0.488 58.167 58.000 -0.535 0.000 1.422 159 F CB -0.547 38.124 39.000 -0.548 0.000 1.067 159 F HN 0.088 nan 8.300 nan 0.000 0.539 160 L N -0.347 120.942 121.223 0.110 0.000 2.313 160 L HA -0.100 4.245 4.340 0.009 0.000 0.214 160 L C 2.085 179.053 176.870 0.163 0.000 1.119 160 L CA 0.922 55.882 54.840 0.200 0.000 0.809 160 L CB -0.576 41.644 42.059 0.268 0.000 0.933 160 L HN 0.053 nan 8.230 nan 0.000 0.449 161 K N -0.104 120.346 120.400 0.082 0.000 2.217 161 K HA -0.088 4.238 4.320 0.009 0.000 0.202 161 K C 2.001 178.635 176.600 0.057 0.000 1.051 161 K CA 1.710 58.015 56.287 0.029 0.000 0.952 161 K CB -0.145 32.358 32.500 0.006 0.000 0.736 161 K HN 0.413 nan 8.250 nan 0.000 0.453 162 T N -0.856 113.784 114.554 0.144 0.000 3.081 162 T HA 0.134 4.489 4.350 0.009 0.000 0.255 162 T C 0.818 175.596 174.700 0.130 0.000 1.113 162 T CA -0.128 62.057 62.100 0.141 0.000 1.082 162 T CB -0.158 68.835 68.868 0.208 0.000 0.939 162 T HN -0.056 nan 8.240 nan 0.000 0.506 163 L N 2.356 123.672 121.223 0.155 0.000 2.485 163 L HA 0.184 4.529 4.340 0.009 0.000 0.275 163 L C 0.644 177.589 176.870 0.125 0.000 1.207 163 L CA -0.377 54.563 54.840 0.167 0.000 0.855 163 L CB 0.402 42.618 42.059 0.262 0.000 1.114 163 L HN 0.214 nan 8.230 nan 0.000 0.485 164 E N 3.144 123.417 120.200 0.122 0.000 2.392 164 E HA 0.006 4.362 4.350 0.009 0.000 0.264 164 E C 0.635 177.321 176.600 0.144 0.000 1.024 164 E CA -0.227 56.235 56.400 0.103 0.000 0.903 164 E CB 0.754 30.509 29.700 0.091 0.000 0.963 164 E HN 0.376 nan 8.360 nan 0.000 0.432 165 K N 2.115 122.583 120.400 0.113 0.000 2.152 165 K HA -0.175 4.151 4.320 0.009 0.000 0.206 165 K C 1.832 178.561 176.600 0.214 0.000 1.048 165 K CA 0.920 57.295 56.287 0.148 0.000 0.933 165 K CB -0.039 32.515 32.500 0.091 0.000 0.721 165 K HN 0.408 nan 8.250 nan 0.000 0.447 166 R N 1.127 121.728 120.500 0.169 0.000 2.092 166 R HA -0.095 4.251 4.340 0.009 0.000 0.231 166 R C 1.787 178.184 176.300 0.162 0.000 1.119 166 R CA 1.066 57.267 56.100 0.167 0.000 0.970 166 R CB 0.195 30.571 30.300 0.127 0.000 0.864 166 R HN 0.122 nan 8.270 nan 0.000 0.440 167 E N -0.357 119.938 120.200 0.158 0.000 2.152 167 E HA -0.168 4.187 4.350 0.009 0.000 0.192 167 E C 1.601 178.299 176.600 0.164 0.000 0.983 167 E CA 0.720 57.204 56.400 0.141 0.000 0.818 167 E CB -0.144 29.633 29.700 0.129 0.000 0.758 167 E HN 0.295 nan 8.360 nan 0.000 0.467 168 F N 2.127 122.120 119.950 0.072 0.000 2.128 168 F HA -0.150 4.382 4.527 0.009 0.000 0.295 168 F C 2.343 178.183 175.800 0.067 0.000 1.100 168 F CA 1.215 59.255 58.000 0.067 0.000 1.260 168 F CB 0.181 39.224 39.000 0.072 0.000 1.009 168 F HN -0.101 nan 8.300 nan 0.000 0.476 169 Q N 0.273 120.230 119.800 0.261 0.000 2.224 169 Q HA -0.075 4.271 4.340 0.009 0.000 0.203 169 Q C 2.414 178.465 176.000 0.084 0.000 0.970 169 Q CA 1.171 57.082 55.803 0.180 0.000 0.865 169 Q CB -0.869 28.028 28.738 0.265 0.000 0.922 169 Q HN 0.527 nan 8.270 nan 0.000 0.445 170 A N 0.577 123.446 122.820 0.081 0.000 1.969 170 A HA -0.043 4.283 4.320 0.009 0.000 0.218 170 A C 2.286 179.864 177.584 -0.010 0.000 1.169 170 A CA 1.613 53.677 52.037 0.046 0.000 0.635 170 A CB -0.787 18.246 19.000 0.054 0.000 0.810 170 A HN 0.430 nan 8.150 nan 0.000 0.445 171 G N -0.813 107.940 108.800 -0.077 0.000 2.421 171 G HA2 0.010 3.975 3.960 0.009 0.000 0.217 171 G HA3 0.010 3.975 3.960 0.009 0.000 0.217 171 G C 1.417 176.202 174.900 -0.192 0.000 1.143 171 G CA 1.041 46.057 45.100 -0.141 0.000 0.784 171 G HN 0.294 nan 8.290 nan 0.000 0.541 172 V N 1.537 121.303 119.914 -0.246 0.000 2.427 172 V HA -0.099 4.027 4.120 0.009 0.000 0.248 172 V C 3.272 179.243 176.094 -0.205 0.000 1.051 172 V CA 1.819 63.947 62.300 -0.287 0.000 1.048 172 V CB -0.689 30.943 31.823 -0.317 0.000 0.666 172 V HN 0.434 nan 8.190 nan 0.000 0.456 173 A N -0.487 122.273 122.820 -0.100 0.000 2.019 173 A HA -0.175 4.150 4.320 0.009 0.000 0.219 173 A C 2.165 179.732 177.584 -0.028 0.000 1.164 173 A CA 1.446 53.456 52.037 -0.045 0.000 0.644 173 A CB -0.298 18.710 19.000 0.012 0.000 0.805 173 A HN 0.547 nan 8.150 nan 0.000 0.449 174 E N -0.284 119.901 120.200 -0.024 0.000 2.216 174 E HA -0.028 4.328 4.350 0.009 0.000 0.192 174 E C 1.856 178.463 176.600 0.011 0.000 0.988 174 E CA 0.634 57.047 56.400 0.022 0.000 0.834 174 E CB -0.212 29.509 29.700 0.034 0.000 0.772 174 E HN 0.753 nan 8.360 nan 0.000 0.479 175 I N 0.869 121.409 120.570 -0.051 0.000 2.233 175 I HA -0.215 3.960 4.170 0.009 0.000 0.243 175 I C 2.355 178.461 176.117 -0.018 0.000 1.093 175 I CA 0.861 62.128 61.300 -0.055 0.000 1.380 175 I CB -0.235 37.692 38.000 -0.123 0.000 1.067 175 I HN -0.003 nan 8.210 nan 0.000 0.413 176 I N 0.751 121.295 120.570 -0.043 0.000 2.286 176 I HA -0.303 3.872 4.170 0.009 0.000 0.248 176 I C 2.621 178.803 176.117 0.108 0.000 1.115 176 I CA 1.309 62.616 61.300 0.012 0.000 1.392 176 I CB -0.496 37.496 38.000 -0.014 0.000 1.065 176 I HN 0.206 nan 8.210 nan 0.000 0.418 177 K N 1.324 121.802 120.400 0.130 0.000 2.032 177 K HA -0.209 4.116 4.320 0.009 0.000 0.209 177 K C 2.171 178.935 176.600 0.272 0.000 1.048 177 K CA 1.772 58.216 56.287 0.262 0.000 0.927 177 K CB -0.084 32.531 32.500 0.192 0.000 0.712 177 K HN 0.272 nan 8.250 nan 0.000 0.441 178 M N -0.189 119.531 119.600 0.200 0.000 2.254 178 M HA -0.055 4.431 4.480 0.009 0.000 0.265 178 M C 2.272 178.737 176.300 0.276 0.000 1.066 178 M CA 1.179 56.640 55.300 0.268 0.000 1.123 178 M CB -0.042 32.632 32.600 0.125 0.000 1.388 178 M HN 0.246 nan 8.290 nan 0.000 0.425 179 A N -0.071 122.842 122.820 0.156 0.000 1.897 179 A HA -0.061 4.264 4.320 0.009 0.000 0.215 179 A C 2.164 179.804 177.584 0.094 0.000 1.181 179 A CA 1.232 53.341 52.037 0.120 0.000 0.620 179 A CB -0.808 18.238 19.000 0.077 0.000 0.821 179 A HN 0.272 nan 8.150 nan 0.000 0.443 180 V N -1.280 118.678 119.914 0.073 0.000 2.626 180 V HA -0.240 3.885 4.120 0.009 0.000 0.252 180 V C 2.123 178.146 176.094 -0.118 0.000 1.067 180 V CA 1.842 64.137 62.300 -0.008 0.000 1.081 180 V CB -0.678 31.156 31.823 0.018 0.000 0.686 180 V HN 0.712 nan 8.190 nan 0.000 0.468 181 C N -1.963 117.251 119.300 -0.142 0.000 2.865 181 C HA 0.321 4.786 4.460 0.009 0.000 0.280 181 C C 1.869 176.585 174.990 -0.456 0.000 1.255 181 C CA -0.102 58.705 59.018 -0.352 0.000 1.705 181 C CB -0.592 26.762 27.740 -0.642 0.000 2.080 181 C HN 0.557 nan 8.230 nan 0.000 0.591 182 F N -0.532 119.459 119.950 0.069 0.000 2.421 182 F HA 0.301 4.833 4.527 0.009 0.000 0.270 182 F C 0.382 176.205 175.800 0.039 0.000 0.894 182 F CA 0.106 58.151 58.000 0.076 0.000 1.128 182 F CB 0.010 39.037 39.000 0.044 0.000 1.011 182 F HN -0.142 nan 8.300 nan 0.000 0.788 183 D N 0.557 121.086 120.400 0.215 0.000 2.440 183 D HA 0.200 4.846 4.640 0.009 0.000 0.239 183 D C 0.600 176.949 176.300 0.082 0.000 1.084 183 D CA -0.103 53.971 54.000 0.123 0.000 0.843 183 D CB 1.642 42.501 40.800 0.099 0.000 1.097 183 D HN -0.005 nan 8.370 nan 0.000 0.531 184 K N 2.676 123.112 120.400 0.060 0.000 2.217 184 K HA -0.058 4.267 4.320 0.009 0.000 0.202 184 K C 0.896 177.526 176.600 0.049 0.000 1.051 184 K CA 0.873 57.187 56.287 0.045 0.000 0.952 184 K CB 0.196 32.715 32.500 0.032 0.000 0.736 184 K HN 0.394 nan 8.250 nan 0.000 0.453 185 N N 0.538 119.269 118.700 0.052 0.000 2.244 185 N HA -0.150 4.595 4.740 0.009 0.000 0.183 185 N C 1.541 177.088 175.510 0.062 0.000 1.016 185 N CA 0.551 53.633 53.050 0.053 0.000 0.866 185 N CB 0.020 38.538 38.487 0.052 0.000 0.980 185 N HN 0.048 nan 8.380 nan 0.000 0.430 186 L N 0.569 121.831 121.223 0.064 0.000 2.156 186 L HA -0.002 4.343 4.340 0.009 0.000 0.208 186 L C 1.745 178.658 176.870 0.073 0.000 1.095 186 L CA 1.070 55.950 54.840 0.067 0.000 0.770 186 L CB -0.204 41.890 42.059 0.059 0.000 0.914 186 L HN -0.033 nan 8.230 nan 0.000 0.439 187 V N -0.294 119.663 119.914 0.071 0.000 2.295 187 V HA -0.291 3.834 4.120 0.009 0.000 0.246 187 V C 2.435 178.579 176.094 0.083 0.000 1.049 187 V CA 2.062 64.408 62.300 0.077 0.000 1.024 187 V CB -0.712 31.149 31.823 0.063 0.000 0.648 187 V HN 0.482 nan 8.190 nan 0.000 0.447 188 E N -0.228 120.013 120.200 0.068 0.000 2.153 188 E HA -0.254 4.102 4.350 0.009 0.000 0.194 188 E C 2.408 179.052 176.600 0.073 0.000 0.988 188 E CA 1.211 57.648 56.400 0.063 0.000 0.811 188 E CB -0.175 29.555 29.700 0.050 0.000 0.746 188 E HN 0.475 nan 8.360 nan 0.000 0.466 189 R N 0.755 121.305 120.500 0.082 0.000 2.073 189 R HA -0.068 4.278 4.340 0.009 0.000 0.229 189 R C 2.205 178.583 176.300 0.130 0.000 1.120 189 R CA 0.788 56.944 56.100 0.093 0.000 0.967 189 R CB -0.040 30.315 30.300 0.090 0.000 0.862 189 R HN 0.135 nan 8.270 nan 0.000 0.436 190 L N 0.310 121.629 121.223 0.160 0.000 2.217 190 L HA -0.071 4.274 4.340 0.009 0.000 0.211 190 L C 2.057 179.090 176.870 0.272 0.000 1.107 190 L CA 1.179 56.190 54.840 0.286 0.000 0.783 190 L CB -0.191 42.024 42.059 0.260 0.000 0.919 190 L HN 0.277 nan 8.230 nan 0.000 0.442 191 E N -0.612 119.681 120.200 0.155 0.000 2.112 191 E HA -0.139 4.216 4.350 0.009 0.000 0.190 191 E C 2.087 178.712 176.600 0.043 0.000 0.979 191 E CA 1.731 58.184 56.400 0.088 0.000 0.814 191 E CB 0.150 29.891 29.700 0.068 0.000 0.762 191 E HN 0.576 nan 8.360 nan 0.000 0.460 192 T N -1.306 113.280 114.554 0.053 0.000 3.045 192 T HA 0.116 4.472 4.350 0.009 0.000 0.239 192 T C 0.927 175.647 174.700 0.034 0.000 1.008 192 T CA -0.160 61.960 62.100 0.033 0.000 1.143 192 T CB 0.201 69.090 68.868 0.035 0.000 0.894 192 T HN -0.225 nan 8.240 nan 0.000 0.451 193 K N 2.664 123.101 120.400 0.060 0.000 2.144 193 K HA 0.314 4.639 4.320 0.009 0.000 0.270 193 K C -0.550 176.099 176.600 0.082 0.000 1.005 193 K CA -0.454 55.872 56.287 0.065 0.000 0.932 193 K CB 1.059 33.605 32.500 0.076 0.000 1.021 193 K HN 0.337 nan 8.250 nan 0.000 0.462 194 D N 2.425 122.864 120.400 0.064 0.000 2.350 194 D HA 0.004 4.650 4.640 0.009 0.000 0.249 194 D C 1.089 177.472 176.300 0.138 0.000 1.119 194 D CA -0.043 54.002 54.000 0.075 0.000 0.886 194 D CB 1.112 41.938 40.800 0.042 0.000 1.195 194 D HN 0.368 nan 8.370 nan 0.000 0.437 195 L N 3.762 125.117 121.223 0.221 0.000 2.141 195 L HA -0.136 4.209 4.340 0.009 0.000 0.209 195 L C 2.207 179.193 176.870 0.193 0.000 1.094 195 L CA 1.008 56.006 54.840 0.264 0.000 0.763 195 L CB 0.035 42.343 42.059 0.416 0.000 0.908 195 L HN 0.396 nan 8.230 nan 0.000 0.437 196 K N -0.542 119.947 120.400 0.148 0.000 2.283 196 K HA -0.138 4.188 4.320 0.009 0.000 0.202 196 K C 1.177 177.822 176.600 0.075 0.000 1.048 196 K CA 1.077 57.422 56.287 0.096 0.000 0.948 196 K CB 0.050 32.584 32.500 0.056 0.000 0.742 196 K HN 0.362 nan 8.250 nan 0.000 0.458 197 D N -0.477 119.968 120.400 0.076 0.000 2.327 197 D HA -0.020 4.625 4.640 0.009 0.000 0.205 197 D C 1.163 177.500 176.300 0.062 0.000 0.989 197 D CA 0.698 54.733 54.000 0.058 0.000 0.873 197 D CB 0.358 41.186 40.800 0.047 0.000 0.955 197 D HN 0.324 nan 8.370 nan 0.000 0.515 198 C N 0.226 119.577 119.300 0.084 0.000 2.994 198 C HA 0.442 4.908 4.460 0.009 0.000 0.250 198 C C 1.893 176.942 174.990 0.099 0.000 1.814 198 C CA -0.876 58.191 59.018 0.082 0.000 1.730 198 C CB -1.205 26.584 27.740 0.081 0.000 3.258 198 C HN 0.019 nan 8.230 nan 0.000 0.472 199 L N 2.128 123.417 121.223 0.110 0.000 2.079 199 L HA -0.074 4.272 4.340 0.009 0.000 0.210 199 L C 2.572 179.506 176.870 0.107 0.000 1.081 199 L CA 2.417 57.334 54.840 0.127 0.000 0.752 199 L CB -0.567 41.586 42.059 0.157 0.000 0.896 199 L HN 0.630 nan 8.230 nan 0.000 0.433 200 E N -0.824 119.429 120.200 0.088 0.000 2.106 200 E HA -0.248 4.108 4.350 0.009 0.000 0.192 200 E C 1.882 178.544 176.600 0.102 0.000 0.984 200 E CA 1.253 57.702 56.400 0.081 0.000 0.806 200 E CB 0.087 29.814 29.700 0.044 0.000 0.750 200 E HN 0.567 nan 8.360 nan 0.000 0.458 201 E N -0.405 119.849 120.200 0.089 0.000 2.152 201 E HA -0.095 4.261 4.350 0.009 0.000 0.192 201 E C 1.935 178.631 176.600 0.160 0.000 0.983 201 E CA 0.571 57.042 56.400 0.118 0.000 0.818 201 E CB 0.171 29.918 29.700 0.078 0.000 0.758 201 E HN 0.079 nan 8.360 nan 0.000 0.467 202 V N 0.708 120.693 119.914 0.119 0.000 2.307 202 V HA -0.216 3.910 4.120 0.009 0.000 0.245 202 V C 2.058 178.198 176.094 0.077 0.000 1.045 202 V CA 1.481 63.834 62.300 0.089 0.000 1.024 202 V CB -0.340 31.521 31.823 0.065 0.000 0.651 202 V HN 0.258 nan 8.190 nan 0.000 0.449 203 I N -0.776 119.848 120.570 0.090 0.000 2.252 203 I HA -0.247 3.928 4.170 0.009 0.000 0.245 203 I C 2.328 178.500 176.117 0.093 0.000 1.102 203 I CA 1.768 63.112 61.300 0.072 0.000 1.385 203 I CB -0.467 37.583 38.000 0.083 0.000 1.064 203 I HN 0.308 nan 8.210 nan 0.000 0.414 204 F N 1.738 121.690 119.950 0.003 0.000 2.126 204 F HA -0.275 4.258 4.527 0.009 0.000 0.299 204 F C 2.572 178.363 175.800 -0.015 0.000 1.096 204 F CA 1.827 59.824 58.000 -0.006 0.000 1.255 204 F CB -0.302 38.699 39.000 0.002 0.000 0.997 204 F HN 0.058 nan 8.300 nan 0.000 0.479 205 Q N -0.733 119.078 119.800 0.019 0.000 2.172 205 Q HA -0.122 4.224 4.340 0.009 0.000 0.200 205 Q C 2.323 178.256 176.000 -0.111 0.000 0.964 205 Q CA 1.502 57.261 55.803 -0.072 0.000 0.855 205 Q CB -0.143 28.623 28.738 0.047 0.000 0.918 205 Q HN 0.341 nan 8.270 nan 0.000 0.444 206 S N 0.069 115.727 115.700 -0.070 0.000 2.406 206 S HA -0.080 4.396 4.470 0.009 0.000 0.228 206 S C 2.053 176.578 174.600 -0.126 0.000 1.020 206 S CA 0.770 58.923 58.200 -0.078 0.000 0.965 206 S CB 0.005 63.177 63.200 -0.046 0.000 0.798 206 S HN 0.129 nan 8.310 nan 0.000 0.488 207 V N 2.978 122.803 119.914 -0.149 0.000 2.379 207 V HA -0.108 4.018 4.120 0.009 0.000 0.245 207 V C 2.077 178.029 176.094 -0.236 0.000 1.044 207 V CA 1.303 63.500 62.300 -0.172 0.000 1.036 207 V CB -0.636 31.095 31.823 -0.153 0.000 0.664 207 V HN 0.452 nan 8.190 nan 0.000 0.453 208 N N 0.106 118.615 118.700 -0.319 0.000 2.289 208 N HA -0.058 4.688 4.740 0.009 0.000 0.184 208 N C 1.735 177.104 175.510 -0.236 0.000 1.016 208 N CA 1.307 54.169 53.050 -0.313 0.000 0.872 208 N CB -0.146 38.102 38.487 -0.398 0.000 0.973 208 N HN 0.453 nan 8.380 nan 0.000 0.433 209 I N 0.801 121.236 120.570 -0.225 0.000 2.163 209 I HA -0.227 3.949 4.170 0.009 0.000 0.240 209 I C 2.315 178.217 176.117 -0.358 0.000 1.081 209 I CA 1.057 62.193 61.300 -0.274 0.000 1.353 209 I CB -0.060 37.787 38.000 -0.255 0.000 1.054 209 I HN -0.046 nan 8.210 nan 0.000 0.407 210 K N 1.372 121.599 120.400 -0.288 0.000 2.211 210 K HA -0.031 4.294 4.320 0.009 0.000 0.203 210 K C 1.941 178.421 176.600 -0.200 0.000 1.050 210 K CA 1.353 57.491 56.287 -0.248 0.000 0.945 210 K CB -0.229 32.170 32.500 -0.168 0.000 0.732 210 K HN 0.285 nan 8.250 nan 0.000 0.451 211 A N 0.300 123.000 122.820 -0.201 0.000 1.930 211 A HA -0.127 4.198 4.320 0.009 0.000 0.217 211 A C 2.005 179.487 177.584 -0.171 0.000 1.175 211 A CA 1.193 53.115 52.037 -0.193 0.000 0.627 211 A CB -0.378 18.491 19.000 -0.217 0.000 0.815 211 A HN 0.325 nan 8.150 nan 0.000 0.443 212 Q N -0.458 119.239 119.800 -0.172 0.000 2.230 212 Q HA -0.034 4.312 4.340 0.009 0.000 0.202 212 Q C 2.219 178.149 176.000 -0.117 0.000 0.963 212 Q CA 1.090 56.815 55.803 -0.130 0.000 0.866 212 Q CB -0.216 28.456 28.738 -0.109 0.000 0.931 212 Q HN 0.495 nan 8.270 nan 0.000 0.452 213 V N 0.265 120.071 119.914 -0.181 0.000 2.307 213 V HA -0.126 3.999 4.120 0.009 0.000 0.245 213 V C 1.450 177.496 176.094 -0.080 0.000 1.045 213 V CA 0.998 63.206 62.300 -0.154 0.000 1.024 213 V CB -0.015 31.638 31.823 -0.283 0.000 0.651 213 V HN -0.006 nan 8.190 nan 0.000 0.449 225 A N 0.983 123.842 122.820 0.066 0.000 2.396 225 A HA 0.556 4.882 4.320 0.009 0.000 0.279 225 A C 0.855 178.352 177.584 -0.145 0.000 1.165 225 A CA 1.050 53.099 52.037 0.020 0.000 0.824 225 A CB 0.168 19.230 19.000 0.104 0.000 1.100 225 A HN 0.752 nan 8.150 nan 0.000 0.516 226 G N 1.273 109.877 108.800 -0.326 0.000 3.211 226 G HA2 -0.163 3.803 3.960 0.009 0.000 0.202 226 G HA3 -0.163 3.803 3.960 0.009 0.000 0.202 226 G C 0.742 175.461 174.900 -0.302 0.000 1.035 226 G CA 0.095 44.688 45.100 -0.844 0.000 0.846 226 G HN 0.587 nan 8.290 nan 0.000 0.464 227 L N 1.481 122.654 121.223 -0.084 0.000 2.551 227 L HA 0.222 4.567 4.340 0.009 0.000 0.228 227 L C 1.383 178.036 176.870 -0.361 0.000 1.153 227 L CA 0.474 55.274 54.840 -0.068 0.000 0.851 227 L CB -0.112 41.912 42.059 -0.059 0.000 0.959 227 L HN 0.104 nan 8.230 nan 0.000 0.451 228 N N -0.520 117.947 118.700 -0.389 0.000 2.346 228 N HA -0.038 4.708 4.740 0.009 0.000 0.225 228 N C -0.247 175.172 175.510 -0.151 0.000 1.144 228 N CA -0.083 52.608 53.050 -0.598 0.000 0.837 228 N CB 0.060 38.391 38.487 -0.260 0.000 1.069 228 N HN 0.185 nan 8.380 nan 0.000 0.487 229 Y N 1.400 121.607 120.300 -0.155 0.000 2.480 229 Y HA 0.365 4.921 4.550 0.011 0.000 0.341 229 Y C 1.300 177.322 175.900 0.203 0.000 1.031 229 Y CA -0.222 57.896 58.100 0.030 0.000 1.295 229 Y CB -0.050 38.394 38.460 -0.026 0.000 1.162 229 Y HN 0.357 nan 8.280 nan 0.000 0.523 230 G N 4.791 113.587 108.800 -0.007 0.000 2.136 230 G HA2 -0.305 3.660 3.960 0.009 0.000 0.242 230 G HA3 -0.305 3.660 3.960 0.009 0.000 0.242 230 G C 0.829 175.782 174.900 0.088 0.000 0.989 230 G CA 0.492 45.549 45.100 -0.072 0.000 0.682 230 G HN 0.840 nan 8.290 nan 0.000 0.522 231 H N -0.705 118.363 119.070 -0.005 0.000 2.486 231 H HA 0.032 4.594 4.556 0.010 0.000 0.287 231 H C 2.659 177.980 175.328 -0.011 0.000 1.010 231 H CA 1.156 57.198 56.048 -0.011 0.000 1.324 231 H CB 0.406 30.176 29.762 0.013 0.000 1.446 231 H HN 0.439 nan 8.280 nan 0.000 0.537 232 T N 0.860 115.461 114.554 0.079 0.000 2.777 232 T HA -0.111 4.245 4.350 0.009 0.000 0.266 232 T C 1.634 176.219 174.700 -0.191 0.000 1.040 232 T CA 1.149 63.177 62.100 -0.120 0.000 1.141 232 T CB -0.349 68.379 68.868 -0.234 0.000 0.868 232 T HN 0.156 nan 8.240 nan 0.000 0.444 233 F N 1.343 121.294 119.950 0.001 0.000 2.234 233 F HA 0.243 4.774 4.527 0.007 0.000 0.296 233 F C 2.698 178.416 175.800 -0.137 0.000 1.089 233 F CA 0.499 58.463 58.000 -0.060 0.000 1.343 233 F CB -0.941 38.013 39.000 -0.077 0.000 1.040 233 F HN 0.206 nan 8.300 nan 0.000 0.498 234 G N -1.131 107.674 108.800 0.008 0.000 2.408 234 G HA2 -0.320 3.646 3.960 0.009 0.000 0.217 234 G HA3 -0.320 3.646 3.960 0.009 0.000 0.217 234 G C 1.395 176.188 174.900 -0.179 0.000 1.150 234 G CA 1.198 46.186 45.100 -0.186 0.000 0.776 234 G HN 0.454 nan 8.290 nan 0.000 0.542 235 H N 0.870 119.844 119.070 -0.161 0.000 2.389 235 H HA 0.191 4.754 4.556 0.012 0.000 0.299 235 H C 2.586 177.842 175.328 -0.120 0.000 1.081 235 H CA 1.722 57.704 56.048 -0.109 0.000 1.345 235 H CB -0.123 29.606 29.762 -0.054 0.000 1.393 235 H HN 0.267 nan 8.280 nan 0.000 0.520 236 A N 0.526 123.288 122.820 -0.097 0.000 1.969 236 A HA -0.048 4.277 4.320 0.009 0.000 0.218 236 A C 2.432 179.908 177.584 -0.180 0.000 1.169 236 A CA 1.401 53.363 52.037 -0.125 0.000 0.635 236 A CB -0.658 18.327 19.000 -0.025 0.000 0.810 236 A HN 0.527 nan 8.150 nan 0.000 0.445 237 I N -0.502 119.925 120.570 -0.238 0.000 2.252 237 I HA -0.229 3.946 4.170 0.009 0.000 0.245 237 I C 2.389 178.346 176.117 -0.266 0.000 1.102 237 I CA 1.461 62.558 61.300 -0.339 0.000 1.385 237 I CB -0.365 37.290 38.000 -0.574 0.000 1.064 237 I HN 0.374 nan 8.210 nan 0.000 0.414 238 E N 0.627 120.615 120.200 -0.352 0.000 2.204 238 E HA -0.151 4.204 4.350 0.009 0.000 0.194 238 E C 1.784 177.936 176.600 -0.748 0.000 0.989 238 E CA 0.643 56.722 56.400 -0.535 0.000 0.824 238 E CB 0.112 29.484 29.700 -0.548 0.000 0.756 238 E HN 0.313 nan 8.360 nan 0.000 0.477 239 K N 0.425 120.506 120.400 -0.532 0.000 2.426 239 K HA 0.008 4.334 4.320 0.009 0.000 0.193 239 K C 1.198 177.684 176.600 -0.190 0.000 1.028 239 K CA 0.475 56.530 56.287 -0.387 0.000 1.047 239 K CB 0.495 32.775 32.500 -0.367 0.000 0.821 239 K HN 0.089 nan 8.250 nan 0.000 0.513 240 E N -0.303 119.821 120.200 -0.127 0.000 2.490 240 E HA 0.011 4.367 4.350 0.009 0.000 0.209 240 E C 1.410 178.046 176.600 0.060 0.000 0.971 240 E CA 0.475 56.884 56.400 0.014 0.000 0.988 240 E CB 0.857 30.629 29.700 0.120 0.000 1.029 240 E HN 0.297 nan 8.360 nan 0.000 0.496 241 T N -1.084 113.476 114.554 0.010 0.000 2.866 241 T HA 0.048 4.403 4.350 0.009 0.000 0.250 241 T C 1.275 175.978 174.700 0.006 0.000 1.033 241 T CA 0.528 62.665 62.100 0.062 0.000 1.145 241 T CB 0.333 69.270 68.868 0.116 0.000 0.866 241 T HN -0.104 nan 8.240 nan 0.000 0.434 242 D N 0.376 120.759 120.400 -0.029 0.000 2.350 242 D HA 0.200 4.846 4.640 0.009 0.000 0.272 242 D C 0.940 177.157 176.300 -0.137 0.000 1.204 242 D CA -0.312 53.612 54.000 -0.127 0.000 1.124 242 D CB 0.099 40.866 40.800 -0.055 0.000 1.189 242 D HN 0.249 nan 8.370 nan 0.000 0.556 243 Y N 0.868 121.168 120.300 0.002 0.000 2.749 243 Y HA -0.031 4.525 4.550 0.011 0.000 0.321 243 Y C 1.928 177.823 175.900 -0.008 0.000 1.195 243 Y CA 0.385 58.488 58.100 0.005 0.000 1.338 243 Y CB -0.234 38.226 38.460 0.000 0.000 1.017 243 Y HN 0.258 nan 8.280 nan 0.000 0.517 244 E N -0.105 120.139 120.200 0.074 0.000 2.447 244 E HA -0.042 4.313 4.350 0.009 0.000 0.195 244 E C 2.134 178.702 176.600 -0.054 0.000 1.028 244 E CA 0.015 56.427 56.400 0.020 0.000 0.876 244 E CB 0.326 30.030 29.700 0.007 0.000 0.885 244 E HN 0.454 nan 8.360 nan 0.000 0.500 245 R N -1.039 119.392 120.500 -0.115 0.000 2.076 245 R HA 0.170 4.516 4.340 0.009 0.000 0.203 245 R C -0.165 175.879 176.300 -0.426 0.000 1.229 245 R CA 0.145 56.044 56.100 -0.334 0.000 1.094 245 R CB 0.311 30.320 30.300 -0.486 0.000 0.991 245 R HN -0.087 nan 8.270 nan 0.000 0.471 246 F N 1.373 121.283 119.950 -0.067 0.000 2.432 246 F HA 0.388 4.919 4.527 0.007 0.000 0.329 246 F C 0.208 175.959 175.800 -0.081 0.000 1.076 246 F CA -1.047 56.874 58.000 -0.132 0.000 1.018 246 F CB 1.228 40.101 39.000 -0.211 0.000 1.201 246 F HN -0.049 nan 8.300 nan 0.000 0.489 247 L N 2.160 123.449 121.223 0.109 0.000 2.456 247 L HA 0.137 4.482 4.340 0.009 0.000 0.257 247 L C 1.825 178.735 176.870 0.067 0.000 1.162 247 L CA -0.424 54.469 54.840 0.088 0.000 0.808 247 L CB 0.433 42.528 42.059 0.060 0.000 1.136 247 L HN 0.724 nan 8.230 nan 0.000 0.466 248 H N 1.792 120.866 119.070 0.008 0.000 2.319 248 H HA -0.163 4.398 4.556 0.009 0.000 0.297 248 H C 1.688 176.957 175.328 -0.098 0.000 1.097 248 H CA 2.187 58.214 56.048 -0.035 0.000 1.285 248 H CB 0.238 29.988 29.762 -0.020 0.000 1.368 248 H HN 0.864 nan 8.280 nan 0.000 0.495 249 G N 0.103 108.916 108.800 0.021 0.000 2.432 249 G HA2 -0.205 3.761 3.960 0.009 0.000 0.219 249 G HA3 -0.205 3.761 3.960 0.009 0.000 0.219 249 G C 1.644 176.470 174.900 -0.123 0.000 1.135 249 G CA 0.606 45.684 45.100 -0.037 0.000 0.767 249 G HN 0.504 nan 8.290 nan 0.000 0.550 250 E N 0.372 120.456 120.200 -0.193 0.000 2.107 250 E HA 0.063 4.418 4.350 0.009 0.000 0.191 250 E C 2.857 179.137 176.600 -0.533 0.000 0.982 250 E CA 0.620 56.758 56.400 -0.436 0.000 0.809 250 E CB -0.083 29.251 29.700 -0.609 0.000 0.756 250 E HN 0.413 nan 8.360 nan 0.000 0.459 251 A N 1.242 123.771 122.820 -0.485 0.000 1.968 251 A HA -0.115 4.211 4.320 0.009 0.000 0.217 251 A C 2.057 179.368 177.584 -0.456 0.000 1.169 251 A CA 0.771 52.470 52.037 -0.565 0.000 0.638 251 A CB -0.208 18.519 19.000 -0.455 0.000 0.812 251 A HN 0.095 nan 8.150 nan 0.000 0.446 252 I N 0.039 120.354 120.570 -0.424 0.000 2.439 252 I HA -0.153 4.022 4.170 0.009 0.000 0.251 252 I C 2.845 178.809 176.117 -0.255 0.000 1.139 252 I CA 1.196 62.284 61.300 -0.354 0.000 1.438 252 I CB -1.668 36.121 38.000 -0.351 0.000 1.085 252 I HN 0.338 nan 8.210 nan 0.000 0.427 253 A N 1.369 124.080 122.820 -0.182 0.000 1.940 253 A HA -0.163 4.163 4.320 0.009 0.000 0.219 253 A C 2.321 179.839 177.584 -0.110 0.000 1.176 253 A CA 1.546 53.539 52.037 -0.073 0.000 0.631 253 A CB -0.705 18.386 19.000 0.150 0.000 0.814 253 A HN 0.422 nan 8.150 nan 0.000 0.446 254 I N -0.678 119.789 120.570 -0.171 0.000 2.500 254 I HA -0.049 4.126 4.170 0.009 0.000 0.252 254 I C 2.600 178.578 176.117 -0.233 0.000 1.142 254 I CA 0.835 62.015 61.300 -0.201 0.000 1.451 254 I CB -0.563 37.263 38.000 -0.289 0.000 1.093 254 I HN 0.330 nan 8.210 nan 0.000 0.430 255 G N 0.956 109.610 108.800 -0.243 0.000 2.422 255 G HA2 -0.186 3.780 3.960 0.009 0.000 0.218 255 G HA3 -0.186 3.780 3.960 0.009 0.000 0.218 255 G C 1.759 176.522 174.900 -0.228 0.000 1.140 255 G CA 0.434 45.431 45.100 -0.171 0.000 0.775 255 G HN 0.206 nan 8.290 nan 0.000 0.545 256 M N -0.165 119.237 119.600 -0.330 0.000 2.175 256 M HA -0.002 4.483 4.480 0.009 0.000 0.264 256 M C 2.781 178.948 176.300 -0.223 0.000 1.063 256 M CA 1.127 56.142 55.300 -0.474 0.000 1.119 256 M CB -0.209 32.086 32.600 -0.507 0.000 1.377 256 M HN 0.145 nan 8.290 nan 0.000 0.415 257 R N -0.080 120.295 120.500 -0.210 0.000 2.092 257 R HA -0.033 4.313 4.340 0.009 0.000 0.231 257 R C 2.102 178.294 176.300 -0.180 0.000 1.119 257 R CA 1.281 57.273 56.100 -0.180 0.000 0.970 257 R CB -0.276 29.894 30.300 -0.217 0.000 0.864 257 R HN 0.405 nan 8.270 nan 0.000 0.440 258 M N -0.081 119.321 119.600 -0.330 0.000 2.229 258 M HA -0.056 4.430 4.480 0.009 0.000 0.264 258 M C 2.410 178.287 176.300 -0.705 0.000 1.063 258 M CA 1.450 56.389 55.300 -0.603 0.000 1.114 258 M CB -0.137 31.884 32.600 -0.964 0.000 1.387 258 M HN 0.223 nan 8.290 nan 0.000 0.420 259 A N 0.634 123.205 122.820 -0.415 0.000 1.968 259 A HA -0.115 4.210 4.320 0.009 0.000 0.217 259 A C 1.692 179.346 177.584 0.117 0.000 1.169 259 A CA 1.629 53.662 52.037 -0.008 0.000 0.638 259 A CB -0.909 18.253 19.000 0.270 0.000 0.812 259 A HN 0.570 nan 8.150 nan 0.000 0.446 260 N N -0.036 118.738 118.700 0.123 0.000 2.331 260 N HA -0.109 4.637 4.740 0.009 0.000 0.180 260 N C 0.875 176.557 175.510 0.287 0.000 1.019 260 N CA 1.003 54.196 53.050 0.238 0.000 0.881 260 N CB -0.063 38.538 38.487 0.190 0.000 0.972 260 N HN 0.396 nan 8.380 nan 0.000 0.435 261 D N 0.679 121.178 120.400 0.166 0.000 2.144 261 D HA -0.092 4.553 4.640 0.009 0.000 0.200 261 D C 1.887 178.178 176.300 -0.014 0.000 0.978 261 D CA 0.601 54.623 54.000 0.036 0.000 0.833 261 D CB -0.046 40.744 40.800 -0.016 0.000 0.961 261 D HN 0.163 nan 8.370 nan 0.000 0.470 262 L N 0.814 122.041 121.223 0.006 0.000 2.131 262 L HA 0.058 4.404 4.340 0.009 0.000 0.206 262 L C 2.107 179.008 176.870 0.053 0.000 1.087 262 L CA 1.186 56.054 54.840 0.047 0.000 0.767 262 L CB -0.452 41.684 42.059 0.128 0.000 0.917 262 L HN -0.094 nan 8.230 nan 0.000 0.441 263 A N -0.926 121.939 122.820 0.074 0.000 1.968 263 A HA -0.135 4.190 4.320 0.009 0.000 0.217 263 A C 2.180 179.784 177.584 0.033 0.000 1.169 263 A CA 1.611 53.686 52.037 0.063 0.000 0.638 263 A CB -0.758 18.295 19.000 0.089 0.000 0.812 263 A HN 0.431 nan 8.150 nan 0.000 0.446 264 L N -0.691 120.543 121.223 0.017 0.000 2.109 264 L HA -0.015 4.331 4.340 0.009 0.000 0.207 264 L C 2.562 179.398 176.870 -0.058 0.000 1.086 264 L CA 2.149 56.961 54.840 -0.047 0.000 0.760 264 L CB -0.380 41.565 42.059 -0.189 0.000 0.910 264 L HN 0.315 nan 8.230 nan 0.000 0.437 265 S N -1.132 114.540 115.700 -0.046 0.000 2.406 265 S HA -0.035 4.440 4.470 0.009 0.000 0.228 265 S C 1.818 176.408 174.600 -0.017 0.000 1.020 265 S CA 0.921 59.100 58.200 -0.035 0.000 0.965 265 S CB -0.245 62.941 63.200 -0.024 0.000 0.798 265 S HN 0.474 nan 8.310 nan 0.000 0.488 266 L N 0.607 121.827 121.223 -0.006 0.000 2.558 266 L HA 0.271 4.616 4.340 0.009 0.000 0.225 266 L C 1.508 178.372 176.870 -0.010 0.000 1.128 266 L CA 0.468 55.305 54.840 -0.004 0.000 0.868 266 L CB -0.239 41.821 42.059 0.002 0.000 1.006 266 L HN 0.522 nan 8.230 nan 0.000 0.454 267 G N -0.311 108.482 108.800 -0.012 0.000 2.171 267 G HA2 -0.309 3.656 3.960 0.009 0.000 0.238 267 G HA3 -0.309 3.656 3.960 0.009 0.000 0.238 267 G C 0.631 175.525 174.900 -0.011 0.000 1.039 267 G CA 0.504 45.596 45.100 -0.013 0.000 0.759 267 G HN 0.282 nan 8.290 nan 0.000 0.501 268 M N -1.127 118.470 119.600 -0.005 0.000 2.447 268 M HA 0.377 4.862 4.480 0.009 0.000 0.266 268 M C 1.167 177.467 176.300 -0.001 0.000 1.120 268 M CA 1.063 56.358 55.300 -0.008 0.000 1.166 268 M CB 0.304 32.901 32.600 -0.005 0.000 1.349 268 M HN 0.200 nan 8.290 nan 0.000 0.463 269 L N 0.412 121.646 121.223 0.017 0.000 2.334 269 L HA 0.394 4.740 4.340 0.009 0.000 0.276 269 L C 0.405 177.295 176.870 0.034 0.000 1.014 269 L CA -0.921 53.940 54.840 0.035 0.000 0.815 269 L CB 1.924 44.030 42.059 0.078 0.000 1.268 269 L HN 0.179 nan 8.230 nan 0.000 0.428 270 T N -1.245 113.331 114.554 0.037 0.000 2.788 270 T HA 0.178 4.534 4.350 0.009 0.000 0.280 270 T C 0.897 175.636 174.700 0.064 0.000 0.984 270 T CA -0.651 61.469 62.100 0.033 0.000 0.972 270 T CB 1.122 70.005 68.868 0.026 0.000 1.039 270 T HN 0.449 nan 8.240 nan 0.000 0.530 271 L N 0.502 121.753 121.223 0.048 0.000 2.083 271 L HA 0.056 4.402 4.340 0.009 0.000 0.209 271 L C 2.584 179.528 176.870 0.124 0.000 1.083 271 L CA 1.765 56.649 54.840 0.073 0.000 0.752 271 L CB -0.703 41.377 42.059 0.035 0.000 0.899 271 L HN 0.712 nan 8.230 nan 0.000 0.433 272 K N -0.803 119.646 120.400 0.082 0.000 2.155 272 K HA -0.121 4.204 4.320 0.009 0.000 0.203 272 K C 1.953 178.598 176.600 0.075 0.000 1.052 272 K CA 1.361 57.691 56.287 0.072 0.000 0.948 272 K CB -0.052 32.475 32.500 0.045 0.000 0.728 272 K HN 0.437 nan 8.250 nan 0.000 0.448 273 E N -0.119 120.130 120.200 0.081 0.000 2.107 273 E HA -0.195 4.161 4.350 0.009 0.000 0.191 273 E C 1.765 178.424 176.600 0.097 0.000 0.982 273 E CA 0.917 57.360 56.400 0.071 0.000 0.809 273 E CB -0.077 29.658 29.700 0.058 0.000 0.756 273 E HN 0.317 nan 8.360 nan 0.000 0.459 274 Y N 1.905 122.214 120.300 0.015 0.000 2.181 274 Y HA -0.201 4.354 4.550 0.008 0.000 0.288 274 Y C 1.877 177.790 175.900 0.022 0.000 1.146 274 Y CA 1.658 59.769 58.100 0.019 0.000 1.164 274 Y CB 0.184 38.652 38.460 0.014 0.000 0.982 274 Y HN -0.022 nan 8.280 nan 0.000 0.515 275 E N -0.251 119.993 120.200 0.073 0.000 2.107 275 E HA -0.180 4.175 4.350 0.009 0.000 0.191 275 E C 2.292 178.867 176.600 -0.042 0.000 0.982 275 E CA 0.629 57.026 56.400 -0.005 0.000 0.809 275 E CB -0.155 29.593 29.700 0.079 0.000 0.756 275 E HN 0.394 nan 8.360 nan 0.000 0.459 276 R N 0.869 121.365 120.500 -0.007 0.000 2.081 276 R HA -0.133 4.212 4.340 0.009 0.000 0.235 276 R C 2.200 178.493 176.300 -0.011 0.000 1.131 276 R CA 1.193 57.294 56.100 0.001 0.000 0.960 276 R CB -0.129 30.182 30.300 0.019 0.000 0.856 276 R HN 0.148 nan 8.270 nan 0.000 0.436 277 I N -0.007 120.542 120.570 -0.034 0.000 2.353 277 I HA -0.180 3.996 4.170 0.009 0.000 0.248 277 I C 2.272 178.349 176.117 -0.066 0.000 1.119 277 I CA 1.179 62.464 61.300 -0.025 0.000 1.417 277 I CB -0.234 37.761 38.000 -0.008 0.000 1.078 277 I HN 0.262 nan 8.210 nan 0.000 0.421 278 E N 1.037 121.140 120.200 -0.161 0.000 2.208 278 E HA -0.149 4.206 4.350 0.009 0.000 0.193 278 E C 1.776 178.321 176.600 -0.092 0.000 0.988 278 E CA 0.860 57.151 56.400 -0.183 0.000 0.828 278 E CB 0.068 29.570 29.700 -0.330 0.000 0.763 278 E HN 0.518 nan 8.360 nan 0.000 0.478 279 N N -0.168 118.498 118.700 -0.057 0.000 2.216 279 N HA -0.119 4.627 4.740 0.009 0.000 0.183 279 N C 1.619 177.129 175.510 0.001 0.000 1.017 279 N CA 0.308 53.343 53.050 -0.024 0.000 0.861 279 N CB 0.071 38.551 38.487 -0.012 0.000 0.986 279 N HN 0.069 nan 8.380 nan 0.000 0.428 280 L N 0.582 121.825 121.223 0.034 0.000 2.156 280 L HA 0.018 4.363 4.340 0.009 0.000 0.208 280 L C 1.504 178.484 176.870 0.183 0.000 1.095 280 L CA 1.254 56.164 54.840 0.118 0.000 0.770 280 L CB -0.268 41.873 42.059 0.138 0.000 0.914 280 L HN 0.110 nan 8.230 nan 0.000 0.439 281 L N -0.599 120.673 121.223 0.083 0.000 2.156 281 L HA -0.123 4.222 4.340 0.009 0.000 0.208 281 L C 2.435 179.315 176.870 0.018 0.000 1.095 281 L CA 1.425 56.298 54.840 0.056 0.000 0.770 281 L CB -0.846 41.194 42.059 -0.031 0.000 0.914 281 L HN 0.231 nan 8.230 nan 0.000 0.439 282 K N -0.097 120.293 120.400 -0.017 0.000 2.155 282 K HA -0.137 4.189 4.320 0.009 0.000 0.203 282 K C 2.125 178.697 176.600 -0.047 0.000 1.052 282 K CA 1.142 57.401 56.287 -0.046 0.000 0.948 282 K CB -0.038 32.436 32.500 -0.044 0.000 0.728 282 K HN 0.088 nan 8.250 nan 0.000 0.448 283 K N -0.819 119.549 120.400 -0.054 0.000 2.097 283 K HA -0.086 4.239 4.320 0.009 0.000 0.206 283 K C 0.591 177.010 176.600 -0.300 0.000 1.049 283 K CA 1.267 57.437 56.287 -0.196 0.000 0.933 283 K CB -0.047 32.288 32.500 -0.276 0.000 0.717 283 K HN 0.138 nan 8.250 nan 0.000 0.442 284 F N 1.120 121.067 119.950 -0.006 0.000 2.645 284 F HA 0.096 4.628 4.527 0.009 0.000 0.300 284 F C -0.080 175.716 175.800 -0.006 0.000 1.115 284 F CA -0.226 57.783 58.000 0.016 0.000 1.355 284 F CB 0.161 39.183 39.000 0.036 0.000 1.026 284 F HN 0.088 nan 8.300 nan 0.000 0.536 285 D N 1.271 121.702 120.400 0.053 0.000 2.737 285 D HA -0.219 4.426 4.640 0.009 0.000 0.238 285 D C 0.054 176.266 176.300 -0.147 0.000 1.157 285 D CA 0.616 54.592 54.000 -0.041 0.000 0.694 285 D CB -1.032 39.768 40.800 0.000 0.000 1.021 285 D HN 0.383 nan 8.370 nan 0.000 0.420 286 L N 0.442 121.540 121.223 -0.209 0.000 3.168 286 L HA 0.353 4.698 4.340 0.009 0.000 0.277 286 L C 0.467 176.933 176.870 -0.673 0.000 1.245 286 L CA -0.708 53.905 54.840 -0.377 0.000 1.035 286 L CB 0.343 42.403 42.059 0.001 0.000 1.399 286 L HN 0.107 nan 8.230 nan 0.000 0.580 287 I N 0.589 120.760 120.570 -0.666 0.000 2.396 287 I HA 0.154 4.329 4.170 0.009 0.000 0.289 287 I C -0.580 175.027 176.117 -0.849 0.000 1.056 287 I CA 0.557 61.502 61.300 -0.592 0.000 1.365 287 I CB 0.324 38.097 38.000 -0.378 0.000 1.407 287 I HN -0.099 nan 8.210 nan 0.000 0.509 288 F N 5.166 124.995 119.950 -0.202 0.000 2.499 288 F HA 0.361 4.893 4.527 0.010 0.000 0.333 288 F C 0.157 175.916 175.800 -0.068 0.000 1.138 288 F CA -0.838 57.112 58.000 -0.084 0.000 0.945 288 F CB 0.819 39.825 39.000 0.009 0.000 1.181 288 F HN 0.334 nan 8.300 nan 0.000 0.435 289 H N 3.301 122.578 119.070 0.346 0.000 2.864 289 H HA 0.033 4.594 4.556 0.008 0.000 0.281 289 H C -1.097 174.464 175.328 0.389 0.000 1.093 289 H CA -0.071 56.181 56.048 0.341 0.000 1.453 289 H CB 0.644 30.550 29.762 0.239 0.000 1.462 289 H HN 0.607 nan 8.280 nan 0.000 0.480 290 Y N 5.130 125.653 120.300 0.371 0.000 2.342 290 Y HA 0.197 4.752 4.550 0.009 0.000 0.338 290 Y C 0.060 176.164 175.900 0.341 0.000 0.965 290 Y CA -0.902 57.405 58.100 0.345 0.000 1.159 290 Y CB 0.509 39.136 38.460 0.277 0.000 1.157 290 Y HN 0.561 nan 8.280 nan 0.000 0.486 316 I N 4.564 125.338 120.570 0.339 0.000 2.306 316 I HA 0.439 4.614 4.170 0.009 0.000 0.288 316 I C -0.732 175.558 176.117 0.288 0.000 1.036 316 I CA -0.201 61.257 61.300 0.264 0.000 1.221 316 I CB 0.342 38.463 38.000 0.202 0.000 1.385 316 I HN 0.059 nan 8.210 nan 0.000 0.472 317 L N 7.881 129.215 121.223 0.185 0.000 2.381 317 L HA 0.589 4.935 4.340 0.009 0.000 0.268 317 L C -2.558 174.313 176.870 0.002 0.000 0.997 317 L CA -1.995 52.926 54.840 0.134 0.000 0.818 317 L CB 2.322 44.457 42.059 0.126 0.000 1.310 317 L HN 0.247 nan 8.230 nan 0.000 0.416 318 P HA 0.164 nan 4.420 nan 0.000 0.279 318 P C -0.673 176.585 177.300 -0.071 0.000 1.239 318 P CA -0.579 62.426 63.100 -0.158 0.000 0.789 318 P CB 0.592 32.132 31.700 -0.267 0.000 0.933 319 K N 1.378 121.729 120.400 -0.081 0.000 2.372 319 K HA 0.542 4.868 4.320 0.009 0.000 0.200 319 K C 0.467 177.029 176.600 -0.063 0.000 1.022 319 K CA -0.483 55.761 56.287 -0.071 0.000 1.125 319 K CB 0.079 32.520 32.500 -0.099 0.000 0.855 319 K HN 0.542 nan 8.250 nan 0.000 0.524 320 G N -0.036 108.725 108.800 -0.065 0.000 2.325 320 G HA2 0.145 4.110 3.960 0.009 0.000 0.297 320 G HA3 0.145 4.110 3.960 0.009 0.000 0.297 320 G C -1.563 173.306 174.900 -0.051 0.000 1.448 320 G CA -1.014 44.058 45.100 -0.047 0.000 0.838 320 G HN -0.098 nan 8.290 nan 0.000 0.579 321 V N 1.755 121.653 119.914 -0.027 0.000 2.364 321 V HA 0.485 4.611 4.120 0.009 0.000 0.252 321 V C 1.514 177.599 176.094 -0.014 0.000 1.075 321 V CA 1.663 63.953 62.300 -0.017 0.000 1.033 321 V CB -0.093 31.733 31.823 0.005 0.000 1.116 321 V HN 2.434 nan 8.190 nan 0.000 0.488 322 G N 3.332 112.115 108.800 -0.028 0.000 2.183 322 G HA2 0.168 4.134 3.960 0.009 0.000 0.168 322 G HA3 0.168 4.134 3.960 0.009 0.000 0.168 322 G C 0.015 174.890 174.900 -0.041 0.000 1.008 322 G CA 0.081 45.175 45.100 -0.009 0.000 0.677 322 G HN 1.395 nan 8.290 nan 0.000 0.498 323 A N -0.660 122.109 122.820 -0.084 0.000 2.566 323 A HA 1.088 5.413 4.320 0.009 0.000 0.292 323 A C -0.838 176.683 177.584 -0.104 0.000 1.112 323 A CA -0.295 51.668 52.037 -0.124 0.000 0.707 323 A CB 1.549 20.463 19.000 -0.143 0.000 1.302 323 A HN 1.763 nan 8.150 nan 0.000 0.409 324 F N -1.251 118.526 119.950 -0.290 0.000 2.662 324 F HA 0.910 5.443 4.527 0.009 0.000 0.312 324 F C -0.834 174.859 175.800 -0.178 0.000 1.113 324 F CA -0.704 57.130 58.000 -0.276 0.000 0.951 324 F CB 1.445 40.221 39.000 -0.374 0.000 1.344 324 F HN 0.485 nan 8.300 nan 0.000 0.462 325 E N 1.119 121.303 120.200 -0.027 0.000 2.367 325 E HA 0.476 4.831 4.350 0.009 0.000 0.273 325 E C -1.573 175.083 176.600 0.094 0.000 0.903 325 E CA -0.898 55.458 56.400 -0.075 0.000 0.764 325 E CB 3.048 32.688 29.700 -0.100 0.000 1.252 325 E HN 0.581 nan 8.360 nan 0.000 0.446 326 V N 1.605 121.554 119.914 0.060 0.000 2.368 326 V HA 0.437 4.563 4.120 0.009 0.000 0.266 326 V C 0.099 176.134 176.094 -0.099 0.000 1.045 326 V CA -0.486 61.846 62.300 0.053 0.000 0.899 326 V CB 0.770 32.655 31.823 0.103 0.000 1.006 326 V HN 0.661 nan 8.190 nan 0.000 0.470 327 A N 4.083 126.777 122.820 -0.209 0.000 2.292 327 A HA 0.740 5.066 4.320 0.009 0.000 0.319 327 A C 0.758 177.890 177.584 -0.752 0.000 1.206 327 A CA 0.181 52.027 52.037 -0.319 0.000 0.835 327 A CB 1.282 20.169 19.000 -0.188 0.000 1.164 327 A HN 0.933 nan 8.150 nan 0.000 0.505 328 S N 1.467 116.813 115.700 -0.590 0.000 3.226 328 S HA 0.155 4.630 4.470 0.009 0.000 0.195 328 S C 0.459 174.777 174.600 -0.470 0.000 0.793 328 S CA -0.016 57.727 58.200 -0.761 0.000 0.816 328 S CB -0.323 62.554 63.200 -0.538 0.000 0.847 328 S HN 0.704 nan 8.310 nan 0.000 0.630 329 H N 2.830 121.815 119.070 -0.141 0.000 3.216 329 H HA 0.373 4.934 4.556 0.009 0.000 0.263 329 H C -0.659 174.633 175.328 -0.061 0.000 1.601 329 H CA -0.024 55.984 56.048 -0.067 0.000 1.509 329 H CB -0.565 29.174 29.762 -0.038 0.000 1.759 329 H HN 0.311 nan 8.280 nan 0.000 0.533 330 I N 4.141 124.719 120.570 0.013 0.000 2.354 330 I HA 0.231 4.406 4.170 0.009 0.000 0.292 330 I C -1.812 174.328 176.117 0.037 0.000 0.989 330 I CA -2.641 58.668 61.300 0.014 0.000 1.188 330 I CB 1.076 39.070 38.000 -0.010 0.000 1.342 330 I HN 0.142 nan 8.210 nan 0.000 0.457 331 P HA 0.078 nan 4.420 nan 0.000 0.266 331 P C 0.858 178.179 177.300 0.035 0.000 1.193 331 P CA -0.156 62.965 63.100 0.034 0.000 0.770 331 P CB 1.092 32.806 31.700 0.024 0.000 0.836 332 K N 2.464 122.884 120.400 0.034 0.000 2.097 332 K HA -0.171 4.155 4.320 0.009 0.000 0.206 332 K C 1.644 178.262 176.600 0.030 0.000 1.049 332 K CA 1.244 57.551 56.287 0.033 0.000 0.933 332 K CB 0.092 32.610 32.500 0.030 0.000 0.717 332 K HN 0.529 nan 8.250 nan 0.000 0.442 333 E N -0.250 119.965 120.200 0.025 0.000 2.204 333 E HA -0.136 4.219 4.350 0.009 0.000 0.194 333 E C 1.489 178.103 176.600 0.022 0.000 0.989 333 E CA 1.396 57.808 56.400 0.021 0.000 0.824 333 E CB -0.505 29.205 29.700 0.016 0.000 0.756 333 E HN 0.215 nan 8.360 nan 0.000 0.477 334 T N 1.834 116.404 114.554 0.027 0.000 2.857 334 T HA -0.007 4.348 4.350 0.009 0.000 0.266 334 T C 1.976 176.704 174.700 0.046 0.000 1.048 334 T CA 0.824 62.941 62.100 0.029 0.000 1.139 334 T CB 0.008 68.893 68.868 0.029 0.000 0.874 334 T HN 0.086 nan 8.240 nan 0.000 0.455 335 I N 1.324 121.930 120.570 0.060 0.000 2.252 335 I HA -0.060 4.115 4.170 0.009 0.000 0.245 335 I C 2.301 178.458 176.117 0.066 0.000 1.102 335 I CA 0.936 62.292 61.300 0.093 0.000 1.385 335 I CB -1.011 37.044 38.000 0.091 0.000 1.064 335 I HN 0.199 nan 8.210 nan 0.000 0.414 336 I N 1.006 121.597 120.570 0.035 0.000 2.286 336 I HA -0.249 3.926 4.170 0.009 0.000 0.248 336 I C 2.456 178.573 176.117 -0.001 0.000 1.115 336 I CA 1.227 62.533 61.300 0.009 0.000 1.392 336 I CB -1.147 36.858 38.000 0.008 0.000 1.065 336 I HN 0.196 nan 8.210 nan 0.000 0.418 337 K N 1.050 121.455 120.400 0.009 0.000 2.097 337 K HA -0.096 4.230 4.320 0.009 0.000 0.206 337 K C 2.003 178.602 176.600 -0.001 0.000 1.049 337 K CA 1.043 57.333 56.287 0.005 0.000 0.933 337 K CB -0.184 32.320 32.500 0.007 0.000 0.717 337 K HN 0.115 nan 8.250 nan 0.000 0.442 338 V N 0.295 120.212 119.914 0.004 0.000 2.488 338 V HA -0.136 3.989 4.120 0.009 0.000 0.246 338 V C 1.809 177.879 176.094 -0.039 0.000 1.046 338 V CA 1.106 63.398 62.300 -0.014 0.000 1.053 338 V CB -0.312 31.510 31.823 -0.001 0.000 0.679 338 V HN 0.189 nan 8.190 nan 0.000 0.458 339 L N -0.098 121.103 121.223 -0.036 0.000 2.465 339 L HA -0.043 4.303 4.340 0.009 0.000 0.224 339 L C 2.224 178.961 176.870 -0.222 0.000 1.145 339 L CA 1.409 56.176 54.840 -0.120 0.000 0.834 339 L CB -0.671 41.335 42.059 -0.088 0.000 0.944 339 L HN 0.372 nan 8.230 nan 0.000 0.451 340 E N -0.291 119.844 120.200 -0.108 0.000 2.152 340 E HA -0.119 4.237 4.350 0.009 0.000 0.192 340 E C 0.454 177.054 176.600 -0.000 0.000 0.983 340 E CA 0.486 56.847 56.400 -0.065 0.000 0.818 340 E CB 0.304 30.004 29.700 0.000 0.000 0.758 340 E HN 0.241 nan 8.360 nan 0.000 0.467 341 K N -0.729 119.687 120.400 0.027 0.000 2.298 341 K HA 0.016 4.342 4.320 0.009 0.000 0.280 341 K C -0.316 176.367 176.600 0.137 0.000 1.032 341 K CA 0.011 56.388 56.287 0.149 0.000 0.958 341 K CB 0.463 33.059 32.500 0.160 0.000 0.978 341 K HN 0.160 nan 8.250 nan 0.000 0.472 342 W N 0.925 122.367 121.300 0.238 0.000 2.630 342 W HA 0.027 4.687 4.660 -0.001 0.000 0.271 342 W C 0.277 176.997 176.519 0.334 0.000 1.244 342 W CA 1.087 58.576 57.345 0.240 0.000 1.353 342 W CB 0.112 29.666 29.460 0.155 0.000 1.080 342 W HN 0.858 nan 8.180 nan 0.000 0.594 343 H N 0.000 119.318 119.070 0.413 0.000 2.539 343 H HA 0.000 4.561 4.556 0.008 0.000 0.296 343 H CA 0.000 56.214 56.048 0.276 0.000 1.023 343 H CB 0.000 29.962 29.762 0.333 0.000 1.292 343 H HN 0.000 nan 8.280 nan 0.000 0.496