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 2e52_1_B DATA FIRST_RESID 2 DATA SEQUENCE KSALEKLLSL IENLTNQEFK QATNSLISFI YKLNRNEVIE LVRSIGILPE DATA SEQUENCE AIKPSSTQEK LFSKAGDIVL AKAFQLLNLN SKPLEQRGNA GDVIALSKEF DATA SEQUENCE NYGLVADAKS FRLSRTAKNQ KDFKVKALSE WREDKDYAVL TAPFFQYPTT DATA SEQUENCE KSQIFKQSLD ENVLLFSWEH LAILLQLDLE ETNIFSFEQL WNFPKKQSKK DATA SEQUENCE TSVSDAENNF MRDFNKYFMD LFKIDKDTLN QLLQKEINFI EERSLIEKEY DATA SEQUENCE WKKQINIIKN FTREEAIEAL LKDINMSSKI ETIDSFIKGI KSNDRLYL 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.616 176.600 0.027 0.000 0.988 2 K CA 0.000 56.301 56.287 0.023 0.000 0.838 2 K CB 0.000 32.517 32.500 0.028 0.000 1.064 3 S N 0.650 116.362 115.700 0.021 0.000 2.580 3 S HA 0.216 4.685 4.470 -0.000 0.000 0.266 3 S C 1.526 176.152 174.600 0.043 0.000 1.354 3 S CA 0.379 58.587 58.200 0.014 0.000 1.008 3 S CB 1.156 64.355 63.200 -0.001 0.000 0.898 3 S HN 0.618 nan 8.310 nan 0.000 0.555 4 A N 1.203 124.042 122.820 0.032 0.000 1.940 4 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 4 A C 2.068 179.732 177.584 0.132 0.000 1.176 4 A CA 1.658 53.747 52.037 0.087 0.000 0.631 4 A CB -1.029 17.971 19.000 0.000 0.000 0.814 4 A HN 1.010 nan 8.150 nan 0.000 0.446 5 L N 0.014 121.272 121.223 0.058 0.000 2.046 5 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 5 L C 2.148 179.055 176.870 0.062 0.000 1.077 5 L CA 2.438 57.317 54.840 0.065 0.000 0.747 5 L CB -0.591 41.495 42.059 0.044 0.000 0.896 5 L HN 0.522 nan 8.230 nan 0.000 0.432 6 E N -0.500 119.725 120.200 0.043 0.000 2.077 6 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 6 E C 2.143 178.744 176.600 0.001 0.000 0.989 6 E CA 1.489 57.901 56.400 0.019 0.000 0.800 6 E CB -0.073 29.636 29.700 0.015 0.000 0.746 6 E HN 0.486 nan 8.360 nan 0.000 0.452 7 K N 0.489 120.910 120.400 0.035 0.000 2.097 7 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 7 K C 2.127 178.570 176.600 -0.261 0.000 1.049 7 K CA 0.724 56.998 56.287 -0.023 0.000 0.933 7 K CB -0.153 32.460 32.500 0.189 0.000 0.717 7 K HN 0.014 nan 8.250 nan 0.000 0.442 8 L N 1.268 122.414 121.223 -0.128 0.000 2.012 8 L HA -0.164 4.175 4.340 -0.000 0.000 0.210 8 L C 1.750 178.514 176.870 -0.176 0.000 1.073 8 L CA 1.722 56.416 54.840 -0.242 0.000 0.748 8 L CB -0.347 41.739 42.059 0.044 0.000 0.891 8 L HN 0.148 nan 8.230 nan 0.000 0.431 9 L N -1.410 119.781 121.223 -0.054 0.000 2.217 9 L HA -0.114 4.225 4.340 -0.000 0.000 0.211 9 L C 2.398 179.225 176.870 -0.071 0.000 1.107 9 L CA 0.926 55.754 54.840 -0.020 0.000 0.783 9 L CB -0.522 41.541 42.059 0.006 0.000 0.919 9 L HN 0.237 nan 8.230 nan 0.000 0.442 10 S N 0.022 115.659 115.700 -0.104 0.000 2.377 10 S HA -0.106 4.363 4.470 -0.000 0.000 0.223 10 S C 1.821 176.336 174.600 -0.142 0.000 1.030 10 S CA 0.733 58.870 58.200 -0.105 0.000 0.970 10 S CB -0.164 62.982 63.200 -0.091 0.000 0.830 10 S HN 0.231 nan 8.310 nan 0.000 0.473 11 L N 2.183 123.263 121.223 -0.239 0.000 2.042 11 L HA -0.040 4.300 4.340 -0.000 0.000 0.210 11 L C 1.857 178.615 176.870 -0.187 0.000 1.076 11 L CA 1.630 56.303 54.840 -0.277 0.000 0.749 11 L CB -0.617 41.127 42.059 -0.525 0.000 0.893 11 L HN 0.297 nan 8.230 nan 0.000 0.432 12 I N -0.719 119.761 120.570 -0.151 0.000 2.226 12 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 12 I C 2.473 178.556 176.117 -0.057 0.000 1.100 12 I CA 1.432 62.683 61.300 -0.083 0.000 1.374 12 I CB -0.211 37.778 38.000 -0.020 0.000 1.057 12 I HN 0.328 nan 8.210 nan 0.000 0.413 13 E N 1.130 121.296 120.200 -0.057 0.000 2.110 13 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 13 E C 1.759 178.332 176.600 -0.045 0.000 0.988 13 E CA 1.414 57.789 56.400 -0.043 0.000 0.804 13 E CB -0.180 29.494 29.700 -0.042 0.000 0.745 13 E HN 0.348 nan 8.360 nan 0.000 0.458 14 N N -1.168 117.495 118.700 -0.062 0.000 2.573 14 N HA -0.015 4.725 4.740 -0.000 0.000 0.187 14 N C 0.763 176.238 175.510 -0.059 0.000 1.107 14 N CA 0.347 53.361 53.050 -0.060 0.000 0.918 14 N CB 0.165 38.606 38.487 -0.077 0.000 0.966 14 N HN 0.170 nan 8.380 nan 0.000 0.448 15 L N -1.164 120.022 121.223 -0.062 0.000 2.817 15 L HA 0.192 4.532 4.340 -0.000 0.000 0.248 15 L C 0.020 176.871 176.870 -0.032 0.000 1.133 15 L CA -0.067 54.737 54.840 -0.060 0.000 0.935 15 L CB 0.436 42.439 42.059 -0.093 0.000 1.266 15 L HN -0.009 nan 8.230 nan 0.000 0.535 16 T N 0.592 115.135 114.554 -0.017 0.000 2.916 16 T HA 0.089 4.439 4.350 -0.000 0.000 0.303 16 T C 0.559 175.264 174.700 0.008 0.000 1.025 16 T CA 0.227 62.331 62.100 0.008 0.000 1.142 16 T CB 0.701 69.575 68.868 0.010 0.000 0.947 16 T HN 0.333 nan 8.240 nan 0.000 0.544 17 N N -0.470 118.244 118.700 0.024 0.000 2.965 17 N HA -0.162 4.578 4.740 -0.000 0.000 0.232 17 N C -0.206 175.314 175.510 0.018 0.000 0.913 17 N CA 0.928 53.990 53.050 0.021 0.000 0.981 17 N CB -0.613 37.881 38.487 0.012 0.000 1.077 17 N HN 0.554 nan 8.380 nan 0.000 0.589 18 Q N 0.960 120.768 119.800 0.013 0.000 2.260 18 Q HA 0.222 4.561 4.340 -0.000 0.000 0.238 18 Q C 0.262 176.281 176.000 0.033 0.000 0.948 18 Q CA -0.159 55.649 55.803 0.008 0.000 0.895 18 Q CB 0.573 29.301 28.738 -0.017 0.000 1.218 18 Q HN 0.145 nan 8.270 nan 0.000 0.470 19 E N 1.181 121.400 120.200 0.032 0.000 2.465 19 E HA -0.080 4.270 4.350 -0.000 0.000 0.260 19 E C 0.609 177.259 176.600 0.083 0.000 0.980 19 E CA 0.143 56.581 56.400 0.064 0.000 0.927 19 E CB 0.256 29.982 29.700 0.044 0.000 0.934 19 E HN 0.528 nan 8.360 nan 0.000 0.459 20 F N 3.849 123.793 119.950 -0.010 0.000 2.126 20 F HA -0.241 4.286 4.527 -0.000 0.000 0.299 20 F C 2.255 178.047 175.800 -0.014 0.000 1.096 20 F CA 1.828 59.822 58.000 -0.010 0.000 1.255 20 F CB 0.147 39.143 39.000 -0.008 0.000 0.997 20 F HN 0.409 nan 8.300 nan 0.000 0.479 21 K N -0.144 120.332 120.400 0.126 0.000 2.097 21 K HA -0.249 4.071 4.320 -0.000 0.000 0.206 21 K C 2.275 178.840 176.600 -0.058 0.000 1.049 21 K CA 1.556 57.864 56.287 0.035 0.000 0.933 21 K CB -0.263 32.278 32.500 0.069 0.000 0.717 21 K HN 0.422 nan 8.250 nan 0.000 0.442 22 Q N -0.157 119.615 119.800 -0.047 0.000 2.079 22 Q HA -0.132 4.208 4.340 -0.000 0.000 0.200 22 Q C 1.867 177.800 176.000 -0.112 0.000 0.974 22 Q CA 1.312 57.077 55.803 -0.063 0.000 0.840 22 Q CB -0.110 28.606 28.738 -0.036 0.000 0.898 22 Q HN 0.371 nan 8.270 nan 0.000 0.430 23 A N 0.589 123.312 122.820 -0.161 0.000 1.908 23 A HA -0.225 4.094 4.320 -0.000 0.000 0.218 23 A C 2.272 179.690 177.584 -0.277 0.000 1.181 23 A CA 2.238 54.141 52.037 -0.224 0.000 0.627 23 A CB -1.237 17.593 19.000 -0.283 0.000 0.818 23 A HN 0.692 nan 8.150 nan 0.000 0.445 24 T N -1.763 112.574 114.554 -0.361 0.000 2.821 24 T HA -0.151 4.198 4.350 -0.000 0.000 0.267 24 T C 1.650 176.246 174.700 -0.173 0.000 1.046 24 T CA 1.362 63.284 62.100 -0.296 0.000 1.139 24 T CB -0.587 68.099 68.868 -0.303 0.000 0.871 24 T HN 0.412 nan 8.240 nan 0.000 0.454 25 N N 1.770 120.386 118.700 -0.140 0.000 2.104 25 N HA -0.038 4.702 4.740 -0.000 0.000 0.190 25 N C 2.215 177.667 175.510 -0.097 0.000 1.024 25 N CA 1.473 54.456 53.050 -0.112 0.000 0.853 25 N CB -0.648 37.789 38.487 -0.083 0.000 1.008 25 N HN 0.458 nan 8.380 nan 0.000 0.424 26 S N 1.167 116.813 115.700 -0.090 0.000 2.382 26 S HA 0.037 4.506 4.470 -0.000 0.000 0.228 26 S C 2.129 176.715 174.600 -0.023 0.000 1.027 26 S CA 0.521 58.687 58.200 -0.058 0.000 0.991 26 S CB -0.197 62.960 63.200 -0.073 0.000 0.823 26 S HN 0.255 nan 8.310 nan 0.000 0.469 27 L N 0.910 122.098 121.223 -0.058 0.000 2.046 27 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 27 L C 2.231 179.126 176.870 0.043 0.000 1.077 27 L CA 1.208 56.054 54.840 0.009 0.000 0.747 27 L CB -0.615 41.406 42.059 -0.062 0.000 0.896 27 L HN 0.304 nan 8.230 nan 0.000 0.432 28 I N -0.911 119.607 120.570 -0.087 0.000 2.142 28 I HA -0.337 3.833 4.170 -0.000 0.000 0.240 28 I C 2.881 178.883 176.117 -0.193 0.000 1.078 28 I CA 1.471 62.623 61.300 -0.248 0.000 1.343 28 I CB -0.331 37.441 38.000 -0.380 0.000 1.046 28 I HN 0.225 nan 8.210 nan 0.000 0.405 29 S N 0.716 116.360 115.700 -0.092 0.000 2.359 29 S HA -0.276 4.194 4.470 -0.000 0.000 0.223 29 S C 2.094 176.739 174.600 0.075 0.000 1.039 29 S CA 1.831 60.025 58.200 -0.011 0.000 1.042 29 S CB -0.535 62.667 63.200 0.004 0.000 0.915 29 S HN 0.440 nan 8.310 nan 0.000 0.439 30 F N 1.806 121.738 119.950 -0.030 0.000 2.069 30 F HA -0.077 4.450 4.527 -0.000 0.000 0.298 30 F C 1.888 177.705 175.800 0.028 0.000 1.113 30 F CA 1.880 59.875 58.000 -0.009 0.000 1.214 30 F CB -0.576 38.406 39.000 -0.031 0.000 0.978 30 F HN 0.259 nan 8.300 nan 0.000 0.474 31 I N -1.079 119.408 120.570 -0.138 0.000 2.252 31 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 31 I C 2.119 178.236 176.117 0.000 0.000 1.102 31 I CA 1.370 62.554 61.300 -0.193 0.000 1.385 31 I CB -0.682 37.362 38.000 0.075 0.000 1.064 31 I HN 0.169 nan 8.210 nan 0.000 0.414 32 Y N 0.796 121.017 120.300 -0.131 0.000 2.439 32 Y HA -0.149 4.400 4.550 -0.000 0.000 0.292 32 Y C 2.376 178.217 175.900 -0.098 0.000 1.130 32 Y CA 0.563 58.612 58.100 -0.086 0.000 1.254 32 Y CB 0.025 38.461 38.460 -0.040 0.000 1.000 32 Y HN 0.072 nan 8.280 nan 0.000 0.554 33 K N -0.316 120.098 120.400 0.024 0.000 2.243 33 K HA -0.026 4.294 4.320 -0.000 0.000 0.201 33 K C 0.147 176.685 176.600 -0.102 0.000 1.051 33 K CA -0.062 56.206 56.287 -0.033 0.000 0.970 33 K CB 0.030 32.519 32.500 -0.019 0.000 0.755 33 K HN -0.008 nan 8.250 nan 0.000 0.465 34 L N 2.918 124.020 121.223 -0.203 0.000 2.593 34 L HA -0.104 4.236 4.340 -0.000 0.000 0.287 34 L C 0.504 177.294 176.870 -0.133 0.000 1.243 34 L CA 0.396 55.104 54.840 -0.220 0.000 0.890 34 L CB -0.369 41.496 42.059 -0.323 0.000 1.134 34 L HN 0.311 nan 8.230 nan 0.000 0.502 35 N N 2.705 121.344 118.700 -0.101 0.000 2.288 35 N HA 0.024 4.764 4.740 -0.000 0.000 0.237 35 N C 0.981 176.447 175.510 -0.073 0.000 1.311 35 N CA 0.037 53.044 53.050 -0.071 0.000 0.909 35 N CB 0.267 38.724 38.487 -0.049 0.000 1.167 35 N HN 0.534 nan 8.380 nan 0.000 0.476 36 R N -0.272 120.196 120.500 -0.054 0.000 2.066 36 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 36 R C 0.918 177.191 176.300 -0.046 0.000 1.131 36 R CA 1.281 57.352 56.100 -0.048 0.000 0.955 36 R CB -0.356 29.925 30.300 -0.031 0.000 0.851 36 R HN 0.604 nan 8.270 nan 0.000 0.432 37 N N 0.966 119.643 118.700 -0.039 0.000 2.205 37 N HA -0.163 4.577 4.740 -0.000 0.000 0.186 37 N C 1.413 176.885 175.510 -0.062 0.000 1.015 37 N CA 1.272 54.298 53.050 -0.041 0.000 0.862 37 N CB -0.084 38.386 38.487 -0.029 0.000 0.986 37 N HN 0.441 nan 8.380 nan 0.000 0.429 38 E N 0.065 120.224 120.200 -0.070 0.000 2.107 38 E HA -0.052 4.298 4.350 -0.000 0.000 0.191 38 E C 1.920 178.459 176.600 -0.100 0.000 0.982 38 E CA 0.546 56.893 56.400 -0.087 0.000 0.809 38 E CB 0.154 29.794 29.700 -0.100 0.000 0.756 38 E HN 0.066 nan 8.360 nan 0.000 0.459 39 V N 1.666 121.522 119.914 -0.097 0.000 2.295 39 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 39 V C 2.263 178.318 176.094 -0.064 0.000 1.049 39 V CA 1.540 63.788 62.300 -0.087 0.000 1.024 39 V CB -0.396 31.379 31.823 -0.080 0.000 0.648 39 V HN 0.261 nan 8.190 nan 0.000 0.447 40 I N -0.124 120.413 120.570 -0.054 0.000 2.208 40 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 40 I C 2.648 178.714 176.117 -0.085 0.000 1.097 40 I CA 1.930 63.203 61.300 -0.044 0.000 1.363 40 I CB -0.457 37.525 38.000 -0.031 0.000 1.051 40 I HN 0.419 nan 8.210 nan 0.000 0.413 41 E N 1.013 121.140 120.200 -0.122 0.000 2.085 41 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 41 E C 2.243 178.756 176.600 -0.145 0.000 0.994 41 E CA 1.436 57.730 56.400 -0.177 0.000 0.801 41 E CB 0.007 29.609 29.700 -0.164 0.000 0.743 41 E HN 0.272 nan 8.360 nan 0.000 0.453 42 L N 0.495 121.648 121.223 -0.116 0.000 2.093 42 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 42 L C 2.437 179.201 176.870 -0.177 0.000 1.085 42 L CA 1.007 55.770 54.840 -0.129 0.000 0.755 42 L CB -0.592 41.402 42.059 -0.108 0.000 0.904 42 L HN 0.011 nan 8.230 nan 0.000 0.435 43 V N -0.389 119.462 119.914 -0.105 0.000 2.324 43 V HA -0.345 3.775 4.120 -0.000 0.000 0.250 43 V C 2.680 178.731 176.094 -0.070 0.000 1.060 43 V CA 1.966 64.245 62.300 -0.034 0.000 1.042 43 V CB -0.623 31.267 31.823 0.111 0.000 0.650 43 V HN 0.435 nan 8.190 nan 0.000 0.450 44 R N -0.414 120.048 120.500 -0.063 0.000 2.148 44 R HA -0.083 4.257 4.340 -0.000 0.000 0.227 44 R C 2.384 178.636 176.300 -0.079 0.000 1.103 44 R CA 1.564 57.642 56.100 -0.037 0.000 0.983 44 R CB -0.211 30.033 30.300 -0.094 0.000 0.874 44 R HN 0.497 nan 8.270 nan 0.000 0.451 45 S N 0.253 115.869 115.700 -0.141 0.000 2.456 45 S HA 0.015 4.484 4.470 -0.000 0.000 0.224 45 S C 1.590 176.113 174.600 -0.128 0.000 1.035 45 S CA 0.138 58.280 58.200 -0.096 0.000 0.940 45 S CB 0.160 63.323 63.200 -0.063 0.000 0.799 45 S HN 0.118 nan 8.310 nan 0.000 0.508 46 I N 2.441 122.787 120.570 -0.373 0.000 2.928 46 I HA 0.074 4.244 4.170 -0.000 0.000 0.266 46 I C 1.968 177.772 176.117 -0.521 0.000 1.234 46 I CA 0.418 61.405 61.300 -0.521 0.000 1.483 46 I CB -0.390 37.139 38.000 -0.786 0.000 1.097 46 I HN 0.298 nan 8.210 nan 0.000 0.455 47 G N 0.329 108.683 108.800 -0.744 0.000 2.650 47 G HA2 0.065 4.025 3.960 -0.000 0.000 0.214 47 G HA3 0.065 4.025 3.960 -0.000 0.000 0.214 47 G C 0.799 175.701 174.900 0.004 0.000 1.136 47 G CA -0.015 44.821 45.100 -0.440 0.000 0.789 47 G HN 0.335 nan 8.290 nan 0.000 0.536 48 I N 1.554 122.150 120.570 0.042 0.000 2.330 48 I HA 0.281 4.450 4.170 -0.000 0.000 0.286 48 I C -0.265 175.856 176.117 0.007 0.000 1.025 48 I CA -0.623 60.724 61.300 0.078 0.000 1.197 48 I CB 1.775 39.816 38.000 0.068 0.000 1.358 48 I HN -0.141 nan 8.210 nan 0.000 0.467 49 L N 8.672 129.842 121.223 -0.088 0.000 2.455 49 L HA 0.214 4.554 4.340 -0.000 0.000 0.272 49 L C -2.042 174.591 176.870 -0.395 0.000 1.174 49 L CA -1.397 53.176 54.840 -0.444 0.000 0.869 49 L CB 0.300 42.214 42.059 -0.241 0.000 1.130 49 L HN 0.273 nan 8.230 nan 0.000 0.474 50 P HA 0.003 nan 4.420 nan 0.000 0.268 50 P C 0.080 177.177 177.300 -0.338 0.000 1.205 50 P CA -0.202 62.660 63.100 -0.398 0.000 0.771 50 P CB 0.538 31.975 31.700 -0.439 0.000 0.858 51 E N 2.528 122.540 120.200 -0.313 0.000 2.153 51 E HA -0.178 4.171 4.350 -0.000 0.000 0.194 51 E C 1.751 177.847 176.600 -0.842 0.000 0.988 51 E CA 1.512 57.690 56.400 -0.370 0.000 0.811 51 E CB -0.662 28.853 29.700 -0.309 0.000 0.746 51 E HN 0.517 nan 8.360 nan 0.000 0.466 52 A N 0.952 123.145 122.820 -1.046 0.000 2.167 52 A HA 0.025 4.345 4.320 -0.000 0.000 0.214 52 A C 1.365 178.642 177.584 -0.512 0.000 1.151 52 A CA 0.058 51.407 52.037 -1.146 0.000 0.735 52 A CB -0.226 18.278 19.000 -0.828 0.000 0.802 52 A HN 0.081 nan 8.150 nan 0.000 0.467 53 I N 0.739 121.082 120.570 -0.378 0.000 2.371 53 I HA 0.083 4.253 4.170 -0.000 0.000 0.290 53 I C 0.535 176.573 176.117 -0.132 0.000 1.028 53 I CA -0.319 60.850 61.300 -0.219 0.000 1.345 53 I CB 1.143 39.005 38.000 -0.231 0.000 1.407 53 I HN 0.148 nan 8.210 nan 0.000 0.501 54 K N 8.487 128.851 120.400 -0.060 0.000 2.379 54 K HA 0.252 4.572 4.320 -0.000 0.000 0.284 54 K C -2.363 174.246 176.600 0.015 0.000 1.044 54 K CA -1.378 54.912 56.287 0.005 0.000 0.974 54 K CB 0.676 33.191 32.500 0.024 0.000 0.962 54 K HN 0.176 nan 8.250 nan 0.000 0.474 55 P HA -0.020 nan 4.420 nan 0.000 0.265 55 P C -0.630 176.689 177.300 0.032 0.000 1.193 55 P CA 0.378 63.501 63.100 0.037 0.000 0.765 55 P CB 0.721 32.454 31.700 0.055 0.000 0.823 56 S N -0.759 114.957 115.700 0.026 0.000 3.084 56 S HA -0.167 4.303 4.470 -0.000 0.000 0.277 56 S C 0.616 175.225 174.600 0.015 0.000 1.295 56 S CA 1.291 59.503 58.200 0.019 0.000 1.170 56 S CB -2.257 60.954 63.200 0.017 0.000 1.412 56 S HN 0.793 nan 8.310 nan 0.000 0.669 57 S N 0.479 116.192 115.700 0.022 0.000 2.624 57 S HA 0.491 4.961 4.470 -0.000 0.000 0.263 57 S C 1.399 176.021 174.600 0.038 0.000 1.287 57 S CA 0.089 58.304 58.200 0.025 0.000 0.990 57 S CB 0.797 64.011 63.200 0.024 0.000 0.950 57 S HN 0.248 nan 8.310 nan 0.000 0.561 58 T N 1.318 115.901 114.554 0.050 0.000 2.720 58 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 58 T C 1.936 176.732 174.700 0.161 0.000 1.037 58 T CA 1.878 64.041 62.100 0.105 0.000 1.144 58 T CB -0.514 68.427 68.868 0.121 0.000 0.864 58 T HN 0.649 nan 8.240 nan 0.000 0.444 59 Q N 0.407 120.268 119.800 0.101 0.000 2.112 59 Q HA -0.204 4.135 4.340 -0.000 0.000 0.206 59 Q C 2.412 178.485 176.000 0.122 0.000 0.987 59 Q CA 1.626 57.484 55.803 0.092 0.000 0.858 59 Q CB -0.182 28.575 28.738 0.032 0.000 0.905 59 Q HN 0.647 nan 8.270 nan 0.000 0.420 60 E N 1.005 121.257 120.200 0.087 0.000 2.077 60 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 60 E C 1.662 178.367 176.600 0.175 0.000 0.989 60 E CA 1.193 57.650 56.400 0.096 0.000 0.800 60 E CB 0.162 29.888 29.700 0.044 0.000 0.746 60 E HN 0.191 nan 8.360 nan 0.000 0.452 61 K N 0.088 120.592 120.400 0.173 0.000 2.097 61 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 61 K C 2.221 179.052 176.600 0.386 0.000 1.050 61 K CA 0.904 57.325 56.287 0.224 0.000 0.938 61 K CB -0.026 32.529 32.500 0.092 0.000 0.718 61 K HN 0.177 nan 8.250 nan 0.000 0.442 62 L N -0.192 121.255 121.223 0.373 0.000 2.046 62 L HA -0.175 4.164 4.340 -0.000 0.000 0.208 62 L C 2.274 179.219 176.870 0.125 0.000 1.077 62 L CA 1.140 56.083 54.840 0.171 0.000 0.747 62 L CB -0.352 41.746 42.059 0.065 0.000 0.896 62 L HN 0.128 nan 8.230 nan 0.000 0.432 63 F N 0.166 120.134 119.950 0.029 0.000 2.134 63 F HA -0.282 4.245 4.527 -0.000 0.000 0.299 63 F C 2.904 178.710 175.800 0.010 0.000 1.097 63 F CA 1.720 59.718 58.000 -0.004 0.000 1.264 63 F CB -0.194 38.791 39.000 -0.024 0.000 1.001 63 F HN 0.055 nan 8.300 nan 0.000 0.479 64 S N -0.137 115.691 115.700 0.213 0.000 2.368 64 S HA -0.265 4.204 4.470 -0.000 0.000 0.225 64 S C 2.198 176.843 174.600 0.075 0.000 1.030 64 S CA 1.661 59.940 58.200 0.132 0.000 0.999 64 S CB -0.468 62.823 63.200 0.153 0.000 0.844 64 S HN 0.371 nan 8.310 nan 0.000 0.459 65 K N 1.445 121.909 120.400 0.106 0.000 2.103 65 K HA 0.115 4.435 4.320 -0.000 0.000 0.207 65 K C 2.091 178.689 176.600 -0.004 0.000 1.048 65 K CA 1.431 57.763 56.287 0.075 0.000 0.930 65 K CB -0.949 31.605 32.500 0.090 0.000 0.716 65 K HN 0.422 nan 8.250 nan 0.000 0.444 66 A N 0.056 122.826 122.820 -0.083 0.000 1.940 66 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 66 A C 2.388 179.888 177.584 -0.140 0.000 1.176 66 A CA 1.937 53.893 52.037 -0.134 0.000 0.631 66 A CB -1.367 17.479 19.000 -0.256 0.000 0.814 66 A HN 0.490 nan 8.150 nan 0.000 0.446 67 G N 0.115 108.803 108.800 -0.186 0.000 2.446 67 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.217 67 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.217 67 G C 1.122 176.126 174.900 0.173 0.000 1.168 67 G CA 1.241 46.294 45.100 -0.078 0.000 0.771 67 G HN 0.483 nan 8.290 nan 0.000 0.551 68 D N 0.794 121.286 120.400 0.154 0.000 2.116 68 D HA -0.117 4.522 4.640 -0.000 0.000 0.193 68 D C 2.513 178.922 176.300 0.181 0.000 0.998 68 D CA 0.793 54.901 54.000 0.181 0.000 0.836 68 D CB -0.280 40.597 40.800 0.128 0.000 0.951 68 D HN 0.417 nan 8.370 nan 0.000 0.449 69 I N 0.378 121.027 120.570 0.131 0.000 2.252 69 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 69 I C 2.497 178.749 176.117 0.226 0.000 1.102 69 I CA 0.485 61.888 61.300 0.172 0.000 1.385 69 I CB -0.154 37.902 38.000 0.094 0.000 1.064 69 I HN -0.134 nan 8.210 nan 0.000 0.414 70 V N 0.713 120.713 119.914 0.143 0.000 2.407 70 V HA -0.262 3.857 4.120 -0.000 0.000 0.248 70 V C 2.376 178.577 176.094 0.180 0.000 1.055 70 V CA 1.597 63.965 62.300 0.114 0.000 1.049 70 V CB -0.423 31.407 31.823 0.012 0.000 0.662 70 V HN 0.345 nan 8.190 nan 0.000 0.455 71 L N 0.759 122.146 121.223 0.273 0.000 2.027 71 L HA -0.055 4.285 4.340 -0.000 0.000 0.206 71 L C 2.492 179.511 176.870 0.248 0.000 1.074 71 L CA 2.389 57.384 54.840 0.258 0.000 0.745 71 L CB -1.030 41.221 42.059 0.320 0.000 0.898 71 L HN 0.226 nan 8.230 nan 0.000 0.433 72 A N -0.546 122.461 122.820 0.312 0.000 1.908 72 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 72 A C 2.354 180.054 177.584 0.194 0.000 1.181 72 A CA 2.112 54.345 52.037 0.328 0.000 0.627 72 A CB -0.663 18.518 19.000 0.302 0.000 0.818 72 A HN 0.443 nan 8.150 nan 0.000 0.445 73 K N 0.257 120.708 120.400 0.086 0.000 2.057 73 K HA -0.010 4.310 4.320 -0.000 0.000 0.207 73 K C 1.987 178.545 176.600 -0.069 0.000 1.049 73 K CA 1.779 57.967 56.287 -0.166 0.000 0.931 73 K CB -0.656 31.712 32.500 -0.220 0.000 0.714 73 K HN 0.324 nan 8.250 nan 0.000 0.440 74 A N -0.167 122.649 122.820 -0.006 0.000 1.902 74 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 74 A C 2.090 179.665 177.584 -0.015 0.000 1.181 74 A CA 1.562 53.584 52.037 -0.025 0.000 0.623 74 A CB -0.914 18.064 19.000 -0.035 0.000 0.818 74 A HN 0.346 nan 8.150 nan 0.000 0.443 75 F N 0.417 120.425 119.950 0.096 0.000 2.126 75 F HA -0.226 4.300 4.527 -0.000 0.000 0.299 75 F C 2.723 178.533 175.800 0.017 0.000 1.096 75 F CA 1.845 59.889 58.000 0.072 0.000 1.255 75 F CB -0.738 38.282 39.000 0.034 0.000 0.997 75 F HN 0.337 nan 8.300 nan 0.000 0.479 76 Q N -0.090 119.799 119.800 0.149 0.000 2.124 76 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 76 Q C 2.238 178.246 176.000 0.013 0.000 0.977 76 Q CA 1.452 57.278 55.803 0.038 0.000 0.850 76 Q CB -0.457 28.245 28.738 -0.061 0.000 0.901 76 Q HN 0.437 nan 8.270 nan 0.000 0.429 77 L N 0.289 121.513 121.223 0.003 0.000 2.275 77 L HA -0.111 4.229 4.340 -0.000 0.000 0.215 77 L C 1.756 178.643 176.870 0.028 0.000 1.119 77 L CA 0.551 55.392 54.840 0.002 0.000 0.790 77 L CB -0.182 41.872 42.059 -0.008 0.000 0.919 77 L HN 0.256 nan 8.230 nan 0.000 0.443 78 L N -0.388 120.866 121.223 0.052 0.000 2.599 78 L HA 0.044 4.384 4.340 -0.000 0.000 0.230 78 L C 0.555 177.377 176.870 -0.079 0.000 1.141 78 L CA -0.025 54.810 54.840 -0.009 0.000 0.877 78 L CB -0.494 41.600 42.059 0.058 0.000 1.009 78 L HN 0.382 nan 8.230 nan 0.000 0.447 79 N N 0.086 118.784 118.700 -0.003 0.000 2.815 79 N HA -0.170 4.570 4.740 -0.000 0.000 0.248 79 N C -0.808 174.709 175.510 0.012 0.000 1.110 79 N CA 0.408 53.458 53.050 0.001 0.000 0.699 79 N CB -1.145 37.344 38.487 0.003 0.000 1.040 79 N HN 0.119 nan 8.380 nan 0.000 0.555 80 L N 0.502 121.752 121.223 0.045 0.000 2.334 80 L HA 0.479 4.818 4.340 -0.000 0.000 0.270 80 L C 0.735 177.609 176.870 0.007 0.000 1.018 80 L CA -0.452 54.401 54.840 0.022 0.000 0.811 80 L CB 1.132 43.220 42.059 0.048 0.000 1.271 80 L HN 0.158 nan 8.230 nan 0.000 0.443 81 N N 0.175 118.854 118.700 -0.034 0.000 2.458 81 N HA 0.448 5.188 4.740 -0.000 0.000 0.270 81 N C -0.910 174.583 175.510 -0.028 0.000 1.102 81 N CA -0.034 53.003 53.050 -0.022 0.000 0.967 81 N CB 0.809 39.276 38.487 -0.032 0.000 1.078 81 N HN 0.460 nan 8.380 nan 0.000 0.471 82 S N 1.410 117.124 115.700 0.022 0.000 2.556 82 S HA 0.630 5.100 4.470 -0.000 0.000 0.271 82 S C -1.796 172.864 174.600 0.101 0.000 1.135 82 S CA -0.899 57.325 58.200 0.041 0.000 0.858 82 S CB 0.936 64.209 63.200 0.122 0.000 1.114 82 S HN 0.648 nan 8.310 nan 0.000 0.468 83 K N 1.620 122.077 120.400 0.095 0.000 2.568 83 K HA 0.629 4.949 4.320 -0.000 0.000 0.273 83 K C -3.313 173.349 176.600 0.103 0.000 0.951 83 K CA -1.800 54.559 56.287 0.121 0.000 0.854 83 K CB 1.644 34.188 32.500 0.074 0.000 1.424 83 K HN 0.345 nan 8.250 nan 0.000 0.427 84 P HA 0.193 nan 4.420 nan 0.000 0.274 84 P C -0.656 176.670 177.300 0.043 0.000 1.246 84 P CA -0.515 62.635 63.100 0.084 0.000 0.795 84 P CB 0.689 32.438 31.700 0.081 0.000 1.006 85 L N 1.332 122.573 121.223 0.029 0.000 2.360 85 L HA 0.222 4.562 4.340 -0.000 0.000 0.271 85 L C 1.576 178.448 176.870 0.004 0.000 1.057 85 L CA -0.464 54.378 54.840 0.003 0.000 0.803 85 L CB 0.729 42.775 42.059 -0.022 0.000 1.207 85 L HN 0.284 nan 8.230 nan 0.000 0.445 86 E N -0.083 120.115 120.200 -0.003 0.000 2.060 86 E HA -0.070 4.280 4.350 -0.000 0.000 0.189 86 E C 0.238 176.835 176.600 -0.006 0.000 0.974 86 E CA 0.189 56.594 56.400 0.008 0.000 0.808 86 E CB -0.118 29.584 29.700 0.003 0.000 0.768 86 E HN 0.443 nan 8.360 nan 0.000 0.453 87 Q N 1.187 120.965 119.800 -0.035 0.000 2.395 87 Q HA 0.039 4.378 4.340 -0.000 0.000 0.271 87 Q C 0.413 176.352 176.000 -0.100 0.000 1.026 87 Q CA 0.682 56.445 55.803 -0.066 0.000 0.900 87 Q CB 0.702 29.391 28.738 -0.083 0.000 1.266 87 Q HN 0.079 nan 8.270 nan 0.000 0.430 88 R N 2.272 122.703 120.500 -0.115 0.000 1.966 88 R HA 0.334 4.674 4.340 -0.000 0.000 0.191 88 R C 0.457 176.621 176.300 -0.227 0.000 1.542 88 R CA 0.137 56.151 56.100 -0.144 0.000 1.210 88 R CB -0.567 29.672 30.300 -0.101 0.000 1.039 88 R HN 0.750 nan 8.270 nan 0.000 0.476 89 G N 1.465 110.167 108.800 -0.164 0.000 2.484 89 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.235 89 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.235 89 G C 0.082 174.852 174.900 -0.218 0.000 1.282 89 G CA -0.024 44.984 45.100 -0.153 0.000 0.857 89 G HN 0.504 nan 8.290 nan 0.000 0.571 90 N N -1.500 117.087 118.700 -0.188 0.000 2.721 90 N HA -0.107 4.633 4.740 -0.000 0.000 0.249 90 N C -0.113 175.014 175.510 -0.638 0.000 1.072 90 N CA 1.399 54.386 53.050 -0.104 0.000 0.710 90 N CB -1.190 37.351 38.487 0.090 0.000 0.993 90 N HN 1.405 nan 8.380 nan 0.000 0.547 91 A N -1.848 120.126 122.820 -1.410 0.000 2.612 91 A HA 0.790 5.110 4.320 -0.000 0.000 0.293 91 A C 0.631 177.480 177.584 -1.225 0.000 1.075 91 A CA -0.218 51.166 52.037 -1.089 0.000 0.680 91 A CB 0.765 19.490 19.000 -0.459 0.000 1.279 91 A HN 0.458 nan 8.150 nan 0.000 0.411 92 G N -0.724 107.812 108.800 -0.440 0.000 2.588 92 G HA2 0.416 4.376 3.960 -0.000 0.000 0.278 92 G HA3 0.416 4.376 3.960 -0.000 0.000 0.278 92 G C -0.235 174.603 174.900 -0.103 0.000 1.307 92 G CA 0.179 45.224 45.100 -0.093 0.000 1.016 92 G HN 0.567 nan 8.290 nan 0.000 0.503 93 D N -1.743 118.669 120.400 0.020 0.000 2.301 93 D HA 0.133 4.772 4.640 -0.000 0.000 0.206 93 D C 0.546 176.883 176.300 0.062 0.000 0.979 93 D CA 0.738 54.763 54.000 0.041 0.000 0.874 93 D CB 0.799 41.662 40.800 0.104 0.000 0.968 93 D HN 0.051 nan 8.370 nan 0.000 0.510 94 V N 1.037 120.993 119.914 0.071 0.000 3.077 94 V HA 0.355 4.474 4.120 -0.000 0.000 0.299 94 V C -0.693 175.407 176.094 0.009 0.000 1.276 94 V CA -1.087 61.259 62.300 0.078 0.000 0.993 94 V CB 2.901 34.828 31.823 0.173 0.000 1.076 94 V HN -0.024 nan 8.190 nan 0.000 0.434 95 I N 0.838 121.389 120.570 -0.033 0.000 2.740 95 I HA 1.071 5.241 4.170 -0.000 0.000 0.303 95 I C -0.300 175.696 176.117 -0.201 0.000 1.044 95 I CA -0.915 60.319 61.300 -0.110 0.000 1.064 95 I CB 2.299 40.261 38.000 -0.064 0.000 1.249 95 I HN 0.751 nan 8.210 nan 0.000 0.433 96 A N 5.469 128.101 122.820 -0.313 0.000 2.488 96 A HA 0.813 5.133 4.320 -0.000 0.000 0.298 96 A C -1.291 176.133 177.584 -0.267 0.000 1.044 96 A CA -0.553 51.264 52.037 -0.366 0.000 0.693 96 A CB 1.506 20.023 19.000 -0.805 0.000 1.272 96 A HN 0.730 nan 8.150 nan 0.000 0.402 97 L N 1.326 122.432 121.223 -0.194 0.000 2.346 97 L HA 0.596 4.936 4.340 -0.000 0.000 0.274 97 L C 0.720 177.444 176.870 -0.243 0.000 1.007 97 L CA -0.840 53.886 54.840 -0.191 0.000 0.818 97 L CB 2.054 44.039 42.059 -0.123 0.000 1.284 97 L HN 0.716 nan 8.230 nan 0.000 0.424 98 S N 0.902 116.344 115.700 -0.429 0.000 2.562 98 S HA 0.148 4.618 4.470 -0.000 0.000 0.281 98 S C 0.825 175.311 174.600 -0.191 0.000 1.333 98 S CA -0.132 57.810 58.200 -0.429 0.000 1.052 98 S CB 0.788 63.506 63.200 -0.804 0.000 0.884 98 S HN 0.663 nan 8.310 nan 0.000 0.506 99 K N 2.139 122.476 120.400 -0.105 0.000 2.190 99 K HA 0.139 4.459 4.320 -0.000 0.000 0.202 99 K C 1.383 177.914 176.600 -0.114 0.000 1.045 99 K CA 0.310 56.547 56.287 -0.082 0.000 0.976 99 K CB 0.012 32.481 32.500 -0.052 0.000 0.849 99 K HN 0.532 nan 8.250 nan 0.000 0.468 100 E N -0.211 119.914 120.200 -0.125 0.000 2.385 100 E HA 0.099 4.449 4.350 -0.000 0.000 0.194 100 E C 0.163 176.303 176.600 -0.766 0.000 1.013 100 E CA 0.611 56.776 56.400 -0.393 0.000 0.866 100 E CB 0.320 29.787 29.700 -0.389 0.000 0.832 100 E HN 0.061 nan 8.360 nan 0.000 0.500 101 F N -0.160 119.784 119.950 -0.011 0.000 2.876 101 F HA 0.378 4.905 4.527 -0.000 0.000 0.358 101 F C 0.380 176.171 175.800 -0.015 0.000 1.209 101 F CA -1.090 56.937 58.000 0.045 0.000 1.051 101 F CB 0.749 39.864 39.000 0.191 0.000 1.474 101 F HN -0.355 nan 8.300 nan 0.000 0.521 102 N N 1.056 119.931 118.700 0.292 0.000 2.804 102 N HA 0.265 5.005 4.740 -0.000 0.000 0.251 102 N C -1.855 173.809 175.510 0.256 0.000 1.250 102 N CA -0.137 53.009 53.050 0.161 0.000 0.820 102 N CB 1.280 39.848 38.487 0.134 0.000 1.156 102 N HN 0.622 nan 8.380 nan 0.000 0.512 103 Y N -1.898 118.495 120.300 0.155 0.000 2.677 103 Y HA 0.779 5.329 4.550 -0.000 0.000 0.334 103 Y C -0.711 175.241 175.900 0.086 0.000 1.196 103 Y CA -1.336 56.850 58.100 0.143 0.000 1.059 103 Y CB 0.807 39.468 38.460 0.335 0.000 1.315 103 Y HN 0.092 nan 8.280 nan 0.000 0.455 104 G N 0.909 109.862 108.800 0.255 0.000 2.619 104 G HA2 0.726 4.685 3.960 -0.000 0.000 0.296 104 G HA3 0.726 4.685 3.960 -0.000 0.000 0.296 104 G C -2.146 172.830 174.900 0.127 0.000 1.334 104 G CA -0.907 44.248 45.100 0.091 0.000 0.934 104 G HN 1.207 nan 8.290 nan 0.000 0.476 105 L N -1.209 119.997 121.223 -0.029 0.000 2.415 105 L HA 0.917 5.257 4.340 -0.000 0.000 0.256 105 L C -0.931 175.858 176.870 -0.135 0.000 1.010 105 L CA -1.384 53.408 54.840 -0.080 0.000 0.826 105 L CB 1.661 43.587 42.059 -0.221 0.000 1.405 105 L HN 0.615 nan 8.230 nan 0.000 0.410 106 V N 0.814 120.695 119.914 -0.056 0.000 2.581 106 V HA 0.980 5.099 4.120 -0.000 0.000 0.303 106 V C -0.249 175.851 176.094 0.011 0.000 1.041 106 V CA 0.278 62.570 62.300 -0.013 0.000 0.907 106 V CB 1.498 33.370 31.823 0.081 0.000 0.994 106 V HN 1.359 nan 8.190 nan 0.000 0.442 107 A N 4.442 127.287 122.820 0.042 0.000 2.414 107 A HA 0.796 5.115 4.320 -0.000 0.000 0.306 107 A C -1.288 176.404 177.584 0.180 0.000 1.054 107 A CA -0.665 51.455 52.037 0.139 0.000 0.724 107 A CB 1.700 20.840 19.000 0.232 0.000 1.267 107 A HN 0.770 nan 8.150 nan 0.000 0.418 108 D N 0.697 121.219 120.400 0.203 0.000 2.185 108 D HA 0.650 5.289 4.640 -0.000 0.000 0.247 108 D C -0.235 176.161 176.300 0.160 0.000 1.027 108 D CA 0.272 54.391 54.000 0.197 0.000 0.861 108 D CB 1.962 42.906 40.800 0.240 0.000 1.202 108 D HN 0.734 nan 8.370 nan 0.000 0.453 109 A N 2.695 125.624 122.820 0.182 0.000 2.276 109 A HA 0.572 4.892 4.320 -0.000 0.000 0.316 109 A C -0.271 177.467 177.584 0.256 0.000 1.229 109 A CA -0.577 51.611 52.037 0.251 0.000 0.851 109 A CB 0.642 19.915 19.000 0.455 0.000 1.165 109 A HN 0.378 nan 8.150 nan 0.000 0.513 110 K N 1.638 122.191 120.400 0.255 0.000 2.316 110 K HA 0.673 4.992 4.320 -0.000 0.000 0.251 110 K C -0.981 175.663 176.600 0.073 0.000 0.934 110 K CA -0.512 55.803 56.287 0.048 0.000 0.802 110 K CB 2.305 34.709 32.500 -0.159 0.000 1.171 110 K HN 0.600 nan 8.250 nan 0.000 0.426 111 S N 1.311 116.906 115.700 -0.174 0.000 2.599 111 S HA 0.741 5.210 4.470 -0.000 0.000 0.294 111 S C -1.266 173.066 174.600 -0.446 0.000 1.094 111 S CA -0.688 57.420 58.200 -0.153 0.000 0.931 111 S CB 0.750 64.000 63.200 0.084 0.000 1.093 111 S HN 0.380 nan 8.310 nan 0.000 0.488 112 F N 0.713 120.717 119.950 0.090 0.000 2.591 112 F HA 0.493 5.020 4.527 -0.000 0.000 0.309 112 F C 0.377 176.192 175.800 0.025 0.000 1.098 112 F CA -1.038 56.985 58.000 0.039 0.000 0.937 112 F CB 1.311 40.330 39.000 0.031 0.000 1.250 112 F HN 0.330 nan 8.300 nan 0.000 0.447 113 R N 2.068 122.689 120.500 0.202 0.000 2.679 113 R HA 0.204 4.543 4.340 -0.000 0.000 0.268 113 R C 1.130 177.511 176.300 0.135 0.000 1.044 113 R CA -0.234 55.936 56.100 0.117 0.000 1.105 113 R CB 0.401 30.762 30.300 0.102 0.000 0.989 113 R HN 0.723 nan 8.270 nan 0.000 0.447 114 L N 1.292 122.581 121.223 0.110 0.000 2.187 114 L HA -0.208 4.131 4.340 -0.000 0.000 0.213 114 L C 2.116 179.033 176.870 0.078 0.000 1.100 114 L CA 1.537 56.436 54.840 0.098 0.000 0.765 114 L CB -0.432 41.682 42.059 0.092 0.000 0.904 114 L HN 0.741 nan 8.230 nan 0.000 0.437 115 S N -0.779 114.977 115.700 0.094 0.000 2.603 115 S HA -0.042 4.428 4.470 -0.000 0.000 0.220 115 S C 1.056 175.659 174.600 0.006 0.000 0.967 115 S CA -0.415 57.813 58.200 0.047 0.000 0.920 115 S CB -0.230 63.006 63.200 0.061 0.000 0.773 115 S HN 0.239 nan 8.310 nan 0.000 0.529 116 R N 3.267 123.780 120.500 0.022 0.000 2.538 116 R HA 0.164 4.504 4.340 -0.000 0.000 0.282 116 R C 1.088 177.340 176.300 -0.080 0.000 1.009 116 R CA 0.994 57.082 56.100 -0.021 0.000 1.063 116 R CB 0.047 30.338 30.300 -0.016 0.000 0.945 116 R HN 0.449 nan 8.270 nan 0.000 0.414 117 T N 1.782 116.288 114.554 -0.080 0.000 3.203 117 T HA 0.332 4.682 4.350 -0.000 0.000 0.183 117 T C 0.601 175.235 174.700 -0.109 0.000 0.730 117 T CA 0.078 62.129 62.100 -0.082 0.000 2.473 117 T CB -0.565 68.265 68.868 -0.063 0.000 2.163 117 T HN 0.652 nan 8.240 nan 0.000 0.381 118 A N 1.756 124.526 122.820 -0.084 0.000 2.522 118 A HA 0.439 4.758 4.320 -0.000 0.000 0.256 118 A C -0.125 177.384 177.584 -0.124 0.000 1.086 118 A CA -0.306 51.685 52.037 -0.076 0.000 0.763 118 A CB -0.441 18.535 19.000 -0.040 0.000 1.024 118 A HN 0.543 nan 8.150 nan 0.000 0.502 119 K N 3.399 123.716 120.400 -0.138 0.000 2.206 119 K HA 0.178 4.498 4.320 -0.000 0.000 0.268 119 K C -0.320 176.322 176.600 0.071 0.000 1.111 119 K CA -0.049 56.146 56.287 -0.153 0.000 0.955 119 K CB 0.159 32.555 32.500 -0.173 0.000 1.406 119 K HN 0.690 nan 8.250 nan 0.000 0.427 120 N N 2.247 120.974 118.700 0.044 0.000 2.530 120 N HA -0.048 4.692 4.740 -0.000 0.000 0.273 120 N C 1.115 176.758 175.510 0.222 0.000 1.173 120 N CA -0.098 53.010 53.050 0.096 0.000 0.967 120 N CB 1.363 39.880 38.487 0.049 0.000 1.109 120 N HN 0.437 nan 8.380 nan 0.000 0.453 121 Q N 2.952 122.867 119.800 0.191 0.000 2.152 121 Q HA -0.266 4.073 4.340 -0.000 0.000 0.206 121 Q C 1.497 177.634 176.000 0.229 0.000 0.985 121 Q CA 1.959 57.893 55.803 0.220 0.000 0.863 121 Q CB -0.325 28.451 28.738 0.063 0.000 0.904 121 Q HN 0.713 nan 8.270 nan 0.000 0.422 122 K N 0.051 120.530 120.400 0.132 0.000 2.209 122 K HA -0.178 4.142 4.320 -0.000 0.000 0.204 122 K C 0.923 177.586 176.600 0.105 0.000 1.048 122 K CA 1.575 57.921 56.287 0.097 0.000 0.940 122 K CB -0.194 32.341 32.500 0.059 0.000 0.729 122 K HN 0.178 nan 8.250 nan 0.000 0.451 123 D N 0.405 120.855 120.400 0.084 0.000 2.269 123 D HA -0.078 4.562 4.640 -0.000 0.000 0.208 123 D C 1.459 177.728 176.300 -0.053 0.000 0.963 123 D CA 0.872 54.869 54.000 -0.005 0.000 0.864 123 D CB -0.134 40.618 40.800 -0.079 0.000 0.936 123 D HN 0.282 nan 8.370 nan 0.000 0.505 124 F N 0.857 120.879 119.950 0.120 0.000 2.456 124 F HA 0.081 4.608 4.527 -0.000 0.000 0.298 124 F C 1.012 176.858 175.800 0.078 0.000 1.104 124 F CA 0.283 58.355 58.000 0.121 0.000 1.435 124 F CB -0.174 38.891 39.000 0.108 0.000 1.078 124 F HN -0.276 nan 8.300 nan 0.000 0.546 125 K N -0.000 120.517 120.400 0.195 0.000 3.156 125 K HA -0.195 4.124 4.320 -0.000 0.000 0.266 125 K C 0.900 177.483 176.600 -0.028 0.000 0.966 125 K CA 0.149 56.465 56.287 0.048 0.000 0.719 125 K CB -1.877 30.652 32.500 0.048 0.000 1.333 125 K HN 0.168 nan 8.250 nan 0.000 0.468 126 V N 0.319 120.252 119.914 0.032 0.000 2.287 126 V HA -0.294 3.825 4.120 -0.000 0.000 0.248 126 V C 2.329 178.363 176.094 -0.099 0.000 1.053 126 V CA 1.902 64.201 62.300 -0.002 0.000 1.027 126 V CB -0.227 31.598 31.823 0.004 0.000 0.646 126 V HN 0.432 nan 8.190 nan 0.000 0.447 127 K N 0.101 120.431 120.400 -0.116 0.000 2.155 127 K HA -0.010 4.310 4.320 -0.000 0.000 0.203 127 K C 2.295 178.722 176.600 -0.287 0.000 1.052 127 K CA 1.237 57.434 56.287 -0.151 0.000 0.948 127 K CB -0.325 32.115 32.500 -0.101 0.000 0.728 127 K HN 0.472 nan 8.250 nan 0.000 0.448 128 A N 1.695 124.259 122.820 -0.427 0.000 1.898 128 A HA -0.151 4.168 4.320 -0.000 0.000 0.216 128 A C 2.114 178.836 177.584 -1.436 0.000 1.181 128 A CA 1.054 52.580 52.037 -0.853 0.000 0.620 128 A CB -0.483 18.011 19.000 -0.843 0.000 0.819 128 A HN 0.219 nan 8.150 nan 0.000 0.442 129 L N -0.058 120.544 121.223 -1.036 0.000 2.046 129 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 129 L C 2.544 179.295 176.870 -0.199 0.000 1.077 129 L CA 2.560 57.108 54.840 -0.488 0.000 0.747 129 L CB -0.924 41.116 42.059 -0.032 0.000 0.896 129 L HN 0.353 nan 8.230 nan 0.000 0.432 130 S N -0.674 114.914 115.700 -0.186 0.000 2.372 130 S HA -0.244 4.225 4.470 -0.000 0.000 0.227 130 S C 1.881 176.432 174.600 -0.082 0.000 1.044 130 S CA 1.763 59.911 58.200 -0.087 0.000 1.050 130 S CB -0.374 62.778 63.200 -0.081 0.000 0.901 130 S HN 0.649 nan 8.310 nan 0.000 0.447 131 E N -0.337 119.756 120.200 -0.178 0.000 2.150 131 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 131 E C 1.749 178.374 176.600 0.042 0.000 0.985 131 E CA 0.772 57.113 56.400 -0.099 0.000 0.814 131 E CB -0.276 29.329 29.700 -0.160 0.000 0.752 131 E HN 0.731 nan 8.360 nan 0.000 0.466 132 W N 2.097 123.408 121.300 0.019 0.000 2.468 132 W HA -0.097 4.563 4.660 -0.000 0.000 0.262 132 W C 2.166 178.689 176.519 0.006 0.000 1.241 132 W CA 0.630 57.985 57.345 0.016 0.000 1.232 132 W CB -0.673 28.802 29.460 0.025 0.000 1.124 132 W HN 0.201 nan 8.180 nan 0.000 0.597 133 R N 1.130 121.736 120.500 0.176 0.000 2.189 133 R HA -0.113 4.226 4.340 -0.000 0.000 0.223 133 R C 0.956 177.291 176.300 0.059 0.000 1.092 133 R CA 1.569 57.725 56.100 0.094 0.000 0.989 133 R CB -0.409 29.918 30.300 0.045 0.000 0.876 133 R HN 0.144 nan 8.270 nan 0.000 0.457 134 E N 0.796 121.037 120.200 0.068 0.000 3.357 134 E HA -0.308 4.042 4.350 -0.000 0.000 0.416 134 E C 0.461 177.068 176.600 0.010 0.000 1.565 134 E CA 2.022 58.449 56.400 0.044 0.000 1.422 134 E CB -1.310 28.420 29.700 0.050 0.000 1.536 134 E HN 0.731 nan 8.360 nan 0.000 0.459 135 D N 1.632 122.034 120.400 0.002 0.000 2.340 135 D HA 0.044 4.684 4.640 -0.000 0.000 0.220 135 D C 0.200 176.480 176.300 -0.032 0.000 1.039 135 D CA 0.450 54.441 54.000 -0.014 0.000 0.866 135 D CB 0.130 40.925 40.800 -0.009 0.000 0.913 135 D HN -0.046 nan 8.370 nan 0.000 0.523 136 K N 1.304 121.685 120.400 -0.032 0.000 2.202 136 K HA 0.109 4.429 4.320 -0.000 0.000 0.264 136 K C 1.006 177.528 176.600 -0.130 0.000 1.010 136 K CA -0.234 56.020 56.287 -0.057 0.000 0.940 136 K CB 0.930 33.410 32.500 -0.034 0.000 0.983 136 K HN -0.156 nan 8.250 nan 0.000 0.475 137 D N 0.736 120.990 120.400 -0.244 0.000 2.123 137 D HA -0.106 4.534 4.640 -0.000 0.000 0.200 137 D C 0.036 175.916 176.300 -0.700 0.000 0.976 137 D CA 1.574 55.219 54.000 -0.592 0.000 0.831 137 D CB 0.099 40.310 40.800 -0.982 0.000 0.974 137 D HN 0.342 nan 8.370 nan 0.000 0.469 138 Y N -0.248 120.071 120.300 0.031 0.000 2.562 138 Y HA 0.574 5.123 4.550 -0.000 0.000 0.343 138 Y C -0.069 175.832 175.900 0.003 0.000 1.025 138 Y CA -1.444 56.669 58.100 0.022 0.000 1.082 138 Y CB 1.876 40.361 38.460 0.042 0.000 1.264 138 Y HN -0.198 nan 8.280 nan 0.000 0.478 139 A N 1.161 124.105 122.820 0.207 0.000 2.381 139 A HA 0.778 5.098 4.320 -0.000 0.000 0.299 139 A C -1.908 175.773 177.584 0.161 0.000 1.049 139 A CA -0.650 51.471 52.037 0.139 0.000 0.715 139 A CB 0.914 19.982 19.000 0.112 0.000 1.222 139 A HN 0.487 nan 8.150 nan 0.000 0.428 140 V N 3.416 123.420 119.914 0.150 0.000 2.483 140 V HA 0.418 4.537 4.120 -0.000 0.000 0.297 140 V C -0.427 175.805 176.094 0.231 0.000 1.027 140 V CA -0.360 62.059 62.300 0.198 0.000 0.855 140 V CB 1.571 33.499 31.823 0.174 0.000 0.995 140 V HN 0.825 nan 8.190 nan 0.000 0.424 141 L N 4.794 126.169 121.223 0.254 0.000 2.262 141 L HA 0.546 4.886 4.340 -0.000 0.000 0.288 141 L C -0.005 177.021 176.870 0.261 0.000 1.035 141 L CA 0.111 55.106 54.840 0.258 0.000 0.820 141 L CB 1.274 43.505 42.059 0.287 0.000 1.204 141 L HN 0.690 nan 8.230 nan 0.000 0.424 142 T N 4.850 119.465 114.554 0.102 0.000 2.781 142 T HA 0.689 5.039 4.350 -0.000 0.000 0.305 142 T C -0.009 174.454 174.700 -0.394 0.000 1.001 142 T CA -0.346 61.630 62.100 -0.207 0.000 0.950 142 T CB 1.092 69.658 68.868 -0.503 0.000 0.955 142 T HN 0.673 nan 8.240 nan 0.000 0.471 143 A N 4.989 127.681 122.820 -0.215 0.000 2.486 143 A HA 0.929 5.249 4.320 -0.000 0.000 0.289 143 A C -2.978 174.642 177.584 0.060 0.000 1.176 143 A CA -2.398 49.612 52.037 -0.045 0.000 0.757 143 A CB 1.007 20.023 19.000 0.027 0.000 1.337 143 A HN 0.421 nan 8.150 nan 0.000 0.423 144 P HA 0.149 nan 4.420 nan 0.000 0.271 144 P C 0.281 177.683 177.300 0.170 0.000 1.233 144 P CA 0.004 63.327 63.100 0.373 0.000 0.764 144 P CB 0.120 32.072 31.700 0.420 0.000 0.825 145 F N 4.097 124.081 119.950 0.057 0.000 2.126 145 F HA -0.152 4.374 4.527 -0.000 0.000 0.299 145 F C 1.336 177.103 175.800 -0.056 0.000 1.096 145 F CA 1.619 59.605 58.000 -0.022 0.000 1.255 145 F CB -0.506 38.317 39.000 -0.295 0.000 0.997 145 F HN 0.159 nan 8.300 nan 0.000 0.479 146 F N -0.016 120.003 119.950 0.115 0.000 2.811 146 F HA 0.051 4.577 4.527 -0.000 0.000 0.301 146 F C 1.967 177.765 175.800 -0.003 0.000 1.151 146 F CA 0.362 58.357 58.000 -0.009 0.000 1.412 146 F CB -0.492 38.569 39.000 0.102 0.000 1.113 146 F HN 0.044 nan 8.300 nan 0.000 0.579 147 Q N -0.986 118.890 119.800 0.126 0.000 2.319 147 Q HA 0.036 4.376 4.340 -0.000 0.000 0.202 147 Q C -0.292 175.731 176.000 0.039 0.000 0.896 147 Q CA 0.131 55.968 55.803 0.056 0.000 0.942 147 Q CB -0.013 28.783 28.738 0.096 0.000 1.083 147 Q HN 0.303 nan 8.270 nan 0.000 0.510 148 Y N 1.859 122.192 120.300 0.054 0.000 2.397 148 Y HA 0.116 4.666 4.550 -0.000 0.000 0.335 148 Y C -1.614 174.265 175.900 -0.035 0.000 1.213 148 Y CA -2.333 55.745 58.100 -0.038 0.000 1.391 148 Y CB -0.385 38.002 38.460 -0.122 0.000 1.293 148 Y HN 0.005 nan 8.280 nan 0.000 0.557 149 P HA -0.020 nan 4.420 nan 0.000 0.266 149 P C 0.663 178.073 177.300 0.183 0.000 1.195 149 P CA 0.281 63.462 63.100 0.135 0.000 0.768 149 P CB 0.575 32.344 31.700 0.115 0.000 0.838 150 T N -2.047 112.561 114.554 0.089 0.000 3.054 150 T HA 0.005 4.355 4.350 -0.000 0.000 0.259 150 T C 1.020 175.705 174.700 -0.024 0.000 1.092 150 T CA 1.266 63.384 62.100 0.030 0.000 1.121 150 T CB -0.405 68.479 68.868 0.028 0.000 0.912 150 T HN 0.306 nan 8.240 nan 0.000 0.489 151 T N 0.638 115.187 114.554 -0.007 0.000 3.232 151 T HA 0.298 4.648 4.350 -0.000 0.000 0.259 151 T C -0.004 174.646 174.700 -0.084 0.000 0.987 151 T CA -0.051 62.016 62.100 -0.054 0.000 1.096 151 T CB 0.553 69.411 68.868 -0.017 0.000 1.131 151 T HN 0.667 nan 8.240 nan 0.000 0.445 152 K N 0.165 120.579 120.400 0.024 0.000 2.597 152 K HA 0.752 5.072 4.320 -0.000 0.000 0.282 152 K C -1.589 175.124 176.600 0.188 0.000 0.975 152 K CA -0.801 55.526 56.287 0.067 0.000 0.867 152 K CB 2.170 34.680 32.500 0.016 0.000 1.465 152 K HN 0.027 nan 8.250 nan 0.000 0.417 153 S N 0.202 116.048 115.700 0.243 0.000 2.578 153 S HA 0.087 4.557 4.470 -0.000 0.000 0.285 153 S C 0.014 174.615 174.600 0.003 0.000 1.126 153 S CA -0.553 57.680 58.200 0.055 0.000 0.878 153 S CB 1.730 64.835 63.200 -0.159 0.000 1.091 153 S HN 0.796 nan 8.310 nan 0.000 0.450 154 Q N 1.992 121.770 119.800 -0.037 0.000 2.217 154 Q HA -0.191 4.148 4.340 -0.000 0.000 0.209 154 Q C 1.872 177.800 176.000 -0.121 0.000 0.988 154 Q CA 2.439 58.213 55.803 -0.048 0.000 0.878 154 Q CB -0.690 28.030 28.738 -0.030 0.000 0.909 154 Q HN 0.858 nan 8.270 nan 0.000 0.424 155 I N -3.002 117.400 120.570 -0.280 0.000 2.493 155 I HA -0.193 3.977 4.170 -0.000 0.000 0.254 155 I C 1.420 177.266 176.117 -0.453 0.000 1.160 155 I CA 1.142 62.194 61.300 -0.414 0.000 1.445 155 I CB -0.335 37.262 38.000 -0.671 0.000 1.086 155 I HN -0.049 nan 8.210 nan 0.000 0.433 156 F N 1.871 121.663 119.950 -0.264 0.000 2.146 156 F HA -0.050 4.476 4.527 -0.000 0.000 0.298 156 F C 2.651 178.423 175.800 -0.047 0.000 1.096 156 F CA 1.752 59.550 58.000 -0.336 0.000 1.275 156 F CB -0.707 37.928 39.000 -0.609 0.000 1.008 156 F HN 0.011 nan 8.300 nan 0.000 0.480 157 K N 0.388 120.854 120.400 0.109 0.000 2.097 157 K HA -0.193 4.127 4.320 -0.000 0.000 0.205 157 K C 1.976 178.609 176.600 0.054 0.000 1.050 157 K CA 1.368 57.707 56.287 0.085 0.000 0.938 157 K CB -0.142 32.386 32.500 0.047 0.000 0.718 157 K HN 0.294 nan 8.250 nan 0.000 0.442 158 Q N 0.046 119.853 119.800 0.011 0.000 2.096 158 Q HA -0.166 4.173 4.340 -0.000 0.000 0.204 158 Q C 2.239 178.252 176.000 0.022 0.000 0.982 158 Q CA 1.887 57.688 55.803 -0.003 0.000 0.850 158 Q CB -0.157 28.561 28.738 -0.034 0.000 0.901 158 Q HN 0.296 nan 8.270 nan 0.000 0.422 159 S N 0.430 116.164 115.700 0.058 0.000 2.359 159 S HA -0.142 4.328 4.470 -0.000 0.000 0.224 159 S C 1.887 176.538 174.600 0.084 0.000 1.035 159 S CA 1.017 59.283 58.200 0.111 0.000 1.018 159 S CB -0.220 63.147 63.200 0.279 0.000 0.876 159 S HN 0.319 nan 8.310 nan 0.000 0.448 160 L N 0.884 122.178 121.223 0.119 0.000 2.056 160 L HA -0.081 4.259 4.340 -0.000 0.000 0.207 160 L C 2.416 179.283 176.870 -0.005 0.000 1.078 160 L CA 1.506 56.359 54.840 0.022 0.000 0.749 160 L CB -0.778 41.316 42.059 0.058 0.000 0.901 160 L HN 0.279 nan 8.230 nan 0.000 0.433 161 D N -0.205 120.203 120.400 0.013 0.000 2.144 161 D HA -0.137 4.503 4.640 -0.000 0.000 0.200 161 D C 1.976 178.270 176.300 -0.009 0.000 0.978 161 D CA 1.067 55.066 54.000 -0.002 0.000 0.833 161 D CB 0.058 40.858 40.800 -0.000 0.000 0.961 161 D HN 0.243 nan 8.370 nan 0.000 0.470 162 E N 0.176 120.373 120.200 -0.004 0.000 2.481 162 E HA 0.008 4.358 4.350 -0.000 0.000 0.198 162 E C -0.132 176.471 176.600 0.006 0.000 1.027 162 E CA -0.188 56.207 56.400 -0.008 0.000 0.900 162 E CB -0.006 29.683 29.700 -0.018 0.000 0.993 162 E HN 0.063 nan 8.360 nan 0.000 0.482 163 N N 0.626 119.330 118.700 0.007 0.000 2.696 163 N HA -0.166 4.574 4.740 -0.000 0.000 0.256 163 N C -1.509 174.042 175.510 0.069 0.000 1.031 163 N CA 0.292 53.358 53.050 0.027 0.000 0.730 163 N CB -1.246 37.271 38.487 0.050 0.000 0.894 163 N HN -0.135 nan 8.380 nan 0.000 0.544 164 V N 2.087 122.039 119.914 0.062 0.000 2.378 164 V HA 0.376 4.496 4.120 -0.000 0.000 0.288 164 V C 0.514 176.670 176.094 0.104 0.000 1.016 164 V CA -1.003 61.352 62.300 0.092 0.000 0.840 164 V CB 1.493 33.358 31.823 0.070 0.000 0.994 164 V HN 0.349 nan 8.190 nan 0.000 0.431 165 L N 6.701 128.004 121.223 0.133 0.000 2.477 165 L HA 0.277 4.617 4.340 -0.000 0.000 0.272 165 L C -0.052 176.893 176.870 0.126 0.000 1.157 165 L CA 0.572 55.482 54.840 0.117 0.000 0.889 165 L CB 0.284 42.438 42.059 0.159 0.000 1.158 165 L HN 0.540 nan 8.230 nan 0.000 0.473 166 L N 6.986 128.233 121.223 0.040 0.000 2.358 166 L HA 0.224 4.564 4.340 -0.000 0.000 0.274 166 L C -0.112 176.753 176.870 -0.008 0.000 1.136 166 L CA -0.215 54.636 54.840 0.019 0.000 0.970 166 L CB -0.366 41.549 42.059 -0.240 0.000 1.314 166 L HN 0.513 nan 8.230 nan 0.000 0.427 167 F N 2.013 121.968 119.950 0.009 0.000 2.321 167 F HA 0.653 5.180 4.527 -0.000 0.000 0.318 167 F C 0.598 176.503 175.800 0.175 0.000 1.129 167 F CA -1.029 56.978 58.000 0.012 0.000 1.074 167 F CB 1.777 40.855 39.000 0.131 0.000 1.432 167 F HN 0.388 nan 8.300 nan 0.000 0.502 168 S N -0.346 115.072 115.700 -0.471 0.000 2.570 168 S HA 0.265 4.735 4.470 -0.000 0.000 0.270 168 S C -0.186 174.092 174.600 -0.538 0.000 1.149 168 S CA -0.873 57.164 58.200 -0.271 0.000 0.837 168 S CB 0.578 63.903 63.200 0.207 0.000 1.124 168 S HN 0.696 nan 8.310 nan 0.000 0.465 169 W N 0.928 122.162 121.300 -0.111 0.000 2.363 169 W HA 0.033 4.693 4.660 -0.000 0.000 0.296 169 W C 2.112 178.551 176.519 -0.134 0.000 1.212 169 W CA 1.299 58.583 57.345 -0.103 0.000 1.260 169 W CB -0.346 29.110 29.460 -0.007 0.000 1.131 169 W HN 0.782 nan 8.180 nan 0.000 0.530 170 E N -0.469 119.782 120.200 0.085 0.000 2.038 170 E HA -0.233 4.116 4.350 -0.000 0.000 0.195 170 E C 1.617 178.046 176.600 -0.285 0.000 1.000 170 E CA 1.943 58.294 56.400 -0.082 0.000 0.803 170 E CB -0.753 28.849 29.700 -0.162 0.000 0.750 170 E HN 0.402 nan 8.360 nan 0.000 0.448 171 H N -0.683 118.147 119.070 -0.399 0.000 2.387 171 H HA -0.074 4.482 4.556 -0.000 0.000 0.299 171 H C 1.818 177.038 175.328 -0.181 0.000 1.090 171 H CA 1.164 56.938 56.048 -0.456 0.000 1.332 171 H CB -0.079 29.307 29.762 -0.628 0.000 1.386 171 H HN 0.040 nan 8.280 nan 0.000 0.516 172 L N 0.616 121.713 121.223 -0.209 0.000 2.017 172 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 172 L C 2.375 179.305 176.870 0.101 0.000 1.073 172 L CA 1.797 56.668 54.840 0.051 0.000 0.745 172 L CB -1.078 40.969 42.059 -0.020 0.000 0.894 172 L HN 0.256 nan 8.230 nan 0.000 0.432 173 A N -0.323 122.535 122.820 0.063 0.000 1.908 173 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 173 A C 2.303 179.921 177.584 0.058 0.000 1.181 173 A CA 2.224 54.301 52.037 0.065 0.000 0.627 173 A CB -0.930 18.108 19.000 0.064 0.000 0.818 173 A HN 0.520 nan 8.150 nan 0.000 0.445 174 I N -0.364 120.233 120.570 0.045 0.000 2.163 174 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 174 I C 2.405 178.566 176.117 0.074 0.000 1.085 174 I CA 1.228 62.565 61.300 0.061 0.000 1.347 174 I CB -0.314 37.716 38.000 0.050 0.000 1.044 174 I HN 0.323 nan 8.210 nan 0.000 0.408 175 L N -0.002 121.283 121.223 0.102 0.000 2.012 175 L HA -0.251 4.088 4.340 -0.000 0.000 0.210 175 L C 2.528 179.434 176.870 0.060 0.000 1.073 175 L CA 1.473 56.327 54.840 0.024 0.000 0.748 175 L CB -0.638 41.466 42.059 0.075 0.000 0.891 175 L HN 0.272 nan 8.230 nan 0.000 0.431 176 L N -0.839 120.434 121.223 0.084 0.000 2.017 176 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 176 L C 2.696 179.591 176.870 0.042 0.000 1.073 176 L CA 1.079 55.957 54.840 0.064 0.000 0.745 176 L CB -0.524 41.569 42.059 0.056 0.000 0.894 176 L HN 0.269 nan 8.230 nan 0.000 0.432 177 Q N 0.645 120.468 119.800 0.040 0.000 2.135 177 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 177 Q C 1.923 177.938 176.000 0.025 0.000 0.981 177 Q CA 1.611 57.434 55.803 0.034 0.000 0.856 177 Q CB -0.249 28.516 28.738 0.045 0.000 0.902 177 Q HN 0.487 nan 8.270 nan 0.000 0.425 178 L N 0.209 121.442 121.223 0.018 0.000 2.599 178 L HA 0.015 4.355 4.340 -0.000 0.000 0.230 178 L C -0.201 176.671 176.870 0.003 0.000 1.141 178 L CA 0.135 54.976 54.840 0.001 0.000 0.877 178 L CB -0.135 41.909 42.059 -0.025 0.000 1.009 178 L HN 0.214 nan 8.230 nan 0.000 0.447 179 D N 0.448 120.861 120.400 0.022 0.000 2.837 179 D HA -0.180 4.460 4.640 -0.000 0.000 0.230 179 D C -0.036 176.296 176.300 0.054 0.000 1.152 179 D CA 0.830 54.849 54.000 0.032 0.000 0.736 179 D CB -1.291 39.520 40.800 0.019 0.000 1.084 179 D HN 0.273 nan 8.370 nan 0.000 0.429 180 L N 0.841 122.111 121.223 0.079 0.000 2.305 180 L HA 0.321 4.660 4.340 -0.000 0.000 0.281 180 L C 1.083 178.151 176.870 0.330 0.000 1.085 180 L CA 0.164 55.105 54.840 0.169 0.000 0.813 180 L CB 0.826 42.936 42.059 0.084 0.000 1.157 180 L HN 0.065 nan 8.230 nan 0.000 0.436 181 E N 1.770 122.175 120.200 0.341 0.000 2.429 181 E HA 0.362 4.712 4.350 -0.000 0.000 0.276 181 E C -1.357 175.382 176.600 0.231 0.000 0.953 181 E CA -1.042 55.449 56.400 0.152 0.000 0.787 181 E CB 1.788 31.523 29.700 0.059 0.000 1.307 181 E HN 0.446 nan 8.360 nan 0.000 0.458 182 E N 1.130 121.233 120.200 -0.161 0.000 2.290 182 E HA 0.189 4.539 4.350 -0.000 0.000 0.277 182 E C -0.784 175.983 176.600 0.279 0.000 1.035 182 E CA 0.069 56.570 56.400 0.169 0.000 0.873 182 E CB 0.768 30.490 29.700 0.037 0.000 1.029 182 E HN 0.579 nan 8.360 nan 0.000 0.419 183 T N 0.308 115.120 114.554 0.430 0.000 2.831 183 T HA 0.184 4.533 4.350 -0.000 0.000 0.287 183 T C 0.887 175.758 174.700 0.285 0.000 1.070 183 T CA -0.338 61.931 62.100 0.281 0.000 1.010 183 T CB 0.808 69.824 68.868 0.246 0.000 1.264 183 T HN 0.629 nan 8.240 nan 0.000 0.532 184 N N 0.075 118.839 118.700 0.106 0.000 2.364 184 N HA -0.082 4.657 4.740 -0.000 0.000 0.183 184 N C 1.554 177.168 175.510 0.174 0.000 1.022 184 N CA 1.415 54.472 53.050 0.011 0.000 0.883 184 N CB -0.785 37.682 38.487 -0.034 0.000 0.965 184 N HN 0.764 nan 8.380 nan 0.000 0.438 185 I N -5.385 115.339 120.570 0.255 0.000 3.976 185 I HA 0.436 4.606 4.170 -0.000 0.000 0.337 185 I C -0.637 175.713 176.117 0.390 0.000 1.359 185 I CA -0.646 60.816 61.300 0.270 0.000 1.098 185 I CB 0.193 38.301 38.000 0.180 0.000 1.027 185 I HN -0.050 nan 8.210 nan 0.000 0.394 186 F N 1.196 121.334 119.950 0.314 0.000 2.991 186 F HA 0.500 5.027 4.527 -0.000 0.000 0.355 186 F C -0.543 175.401 175.800 0.239 0.000 1.262 186 F CA -0.591 57.535 58.000 0.210 0.000 1.127 186 F CB 1.518 40.625 39.000 0.179 0.000 1.447 186 F HN -0.099 nan 8.300 nan 0.000 0.584 187 S N 4.508 119.749 115.700 -0.766 0.000 2.525 187 S HA 0.389 4.859 4.470 -0.000 0.000 0.278 187 S C 0.481 174.665 174.600 -0.694 0.000 1.234 187 S CA -0.322 57.315 58.200 -0.938 0.000 1.058 187 S CB 0.522 62.839 63.200 -1.472 0.000 0.983 187 S HN 0.559 nan 8.310 nan 0.000 0.495 188 F N 2.461 122.168 119.950 -0.405 0.000 2.789 188 F HA 0.213 4.740 4.527 -0.000 0.000 0.300 188 F C 2.046 177.441 175.800 -0.675 0.000 1.132 188 F CA 0.032 57.816 58.000 -0.360 0.000 1.404 188 F CB -0.432 38.641 39.000 0.122 0.000 1.114 188 F HN 0.757 nan 8.300 nan 0.000 0.584 189 E N 0.162 120.124 120.200 -0.396 0.000 2.108 189 E HA -0.284 4.066 4.350 -0.000 0.000 0.203 189 E C 1.885 178.049 176.600 -0.727 0.000 1.022 189 E CA 1.717 57.695 56.400 -0.704 0.000 0.823 189 E CB 0.075 29.469 29.700 -0.510 0.000 0.744 189 E HN 0.228 nan 8.360 nan 0.000 0.456 190 Q N -0.092 119.362 119.800 -0.575 0.000 2.369 190 Q HA -0.098 4.242 4.340 -0.000 0.000 0.206 190 Q C 2.111 177.956 176.000 -0.258 0.000 0.963 190 Q CA 0.433 56.008 55.803 -0.380 0.000 0.894 190 Q CB -0.167 28.378 28.738 -0.321 0.000 0.965 190 Q HN 0.328 nan 8.270 nan 0.000 0.475 191 L N -0.416 120.478 121.223 -0.548 0.000 1.994 191 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 191 L C 1.711 178.380 176.870 -0.334 0.000 1.071 191 L CA 1.803 56.387 54.840 -0.426 0.000 0.745 191 L CB -0.750 40.841 42.059 -0.779 0.000 0.892 191 L HN 0.221 nan 8.230 nan 0.000 0.431 192 W N -0.948 120.183 121.300 -0.280 0.000 2.425 192 W HA -0.080 4.580 4.660 -0.000 0.000 0.277 192 W C 2.020 178.291 176.519 -0.414 0.000 1.231 192 W CA 0.483 57.596 57.345 -0.387 0.000 1.248 192 W CB -0.569 28.523 29.460 -0.614 0.000 1.117 192 W HN 0.274 nan 8.180 nan 0.000 0.568 193 N N 0.312 118.798 118.700 -0.356 0.000 2.336 193 N HA -0.078 4.662 4.740 -0.000 0.000 0.189 193 N C 1.223 176.677 175.510 -0.092 0.000 1.113 193 N CA 0.061 52.999 53.050 -0.187 0.000 0.858 193 N CB -0.514 37.840 38.487 -0.222 0.000 0.970 193 N HN 0.064 nan 8.380 nan 0.000 0.471 194 F N 2.181 121.980 119.950 -0.252 0.000 2.087 194 F HA -0.114 4.413 4.527 -0.000 0.000 0.299 194 F C -1.066 174.472 175.800 -0.436 0.000 1.100 194 F CA 1.502 59.188 58.000 -0.523 0.000 1.226 194 F CB -1.174 37.486 39.000 -0.568 0.000 0.983 194 F HN 0.112 nan 8.300 nan 0.000 0.479 195 P HA -0.179 nan 4.420 nan 0.000 0.216 195 P C 1.358 178.389 177.300 -0.448 0.000 1.153 195 P CA 1.978 64.704 63.100 -0.624 0.000 0.848 195 P CB -0.125 31.440 31.700 -0.226 0.000 0.787 196 K N 0.426 120.676 120.400 -0.250 0.000 2.063 196 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 196 K C 1.940 178.416 176.600 -0.205 0.000 1.048 196 K CA 1.624 57.818 56.287 -0.156 0.000 0.928 196 K CB -0.386 32.084 32.500 -0.050 0.000 0.713 196 K HN -0.147 nan 8.250 nan 0.000 0.442 197 K N 0.264 120.504 120.400 -0.267 0.000 2.025 197 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 197 K C 2.226 178.629 176.600 -0.327 0.000 1.049 197 K CA 1.548 57.700 56.287 -0.225 0.000 0.933 197 K CB -0.443 32.003 32.500 -0.091 0.000 0.714 197 K HN 0.249 nan 8.250 nan 0.000 0.438 198 Q N 1.573 120.969 119.800 -0.673 0.000 2.135 198 Q HA -0.134 4.205 4.340 -0.000 0.000 0.204 198 Q C 1.952 177.756 176.000 -0.326 0.000 0.981 198 Q CA 2.269 57.689 55.803 -0.639 0.000 0.856 198 Q CB -0.312 27.689 28.738 -1.229 0.000 0.902 198 Q HN 0.357 nan 8.270 nan 0.000 0.425 199 S N -0.511 115.019 115.700 -0.284 0.000 2.399 199 S HA -0.134 4.336 4.470 -0.000 0.000 0.231 199 S C 1.714 176.255 174.600 -0.097 0.000 1.022 199 S CA 0.946 59.060 58.200 -0.144 0.000 0.983 199 S CB -0.268 62.863 63.200 -0.115 0.000 0.803 199 S HN 0.275 nan 8.310 nan 0.000 0.480 200 K N 1.828 122.165 120.400 -0.104 0.000 2.283 200 K HA -0.004 4.316 4.320 -0.000 0.000 0.202 200 K C 1.596 178.165 176.600 -0.052 0.000 1.048 200 K CA 1.020 57.267 56.287 -0.066 0.000 0.948 200 K CB -0.133 32.331 32.500 -0.060 0.000 0.742 200 K HN 0.710 nan 8.250 nan 0.000 0.458 201 K N 0.130 120.492 120.400 -0.062 0.000 2.397 201 K HA 0.120 4.440 4.320 -0.000 0.000 0.202 201 K C -0.183 176.402 176.600 -0.024 0.000 1.022 201 K CA 0.016 56.282 56.287 -0.036 0.000 1.141 201 K CB 0.488 32.973 32.500 -0.024 0.000 0.857 201 K HN -0.256 nan 8.250 nan 0.000 0.514 202 T N 2.128 116.664 114.554 -0.029 0.000 2.792 202 T HA 0.169 4.519 4.350 -0.000 0.000 0.280 202 T C -0.249 174.447 174.700 -0.007 0.000 0.990 202 T CA -0.567 61.527 62.100 -0.010 0.000 0.960 202 T CB 1.695 70.563 68.868 -0.001 0.000 0.939 202 T HN 0.326 nan 8.240 nan 0.000 0.439 203 S N 2.468 118.167 115.700 -0.001 0.000 2.584 203 S HA 0.167 4.636 4.470 -0.000 0.000 0.270 203 S C 1.682 176.283 174.600 0.001 0.000 1.346 203 S CA -0.747 57.452 58.200 -0.002 0.000 1.018 203 S CB 0.536 63.735 63.200 -0.001 0.000 0.899 203 S HN 0.380 nan 8.310 nan 0.000 0.542 204 V N 2.356 122.270 119.914 -0.000 0.000 2.278 204 V HA -0.231 3.889 4.120 -0.000 0.000 0.251 204 V C 3.017 179.113 176.094 0.004 0.000 1.062 204 V CA 2.604 64.906 62.300 0.002 0.000 1.038 204 V CB -1.637 30.186 31.823 -0.000 0.000 0.646 204 V HN 1.112 nan 8.190 nan 0.000 0.447 205 S N -0.584 115.117 115.700 0.002 0.000 2.447 205 S HA -0.168 4.302 4.470 -0.000 0.000 0.233 205 S C 1.419 176.019 174.600 0.000 0.000 1.006 205 S CA 1.412 59.612 58.200 0.001 0.000 0.957 205 S CB -0.347 62.852 63.200 -0.001 0.000 0.773 205 S HN 0.607 nan 8.310 nan 0.000 0.507 206 D N 1.456 121.857 120.400 0.001 0.000 2.339 206 D HA 0.396 5.036 4.640 -0.000 0.000 0.217 206 D C 1.907 178.210 176.300 0.005 0.000 1.050 206 D CA 0.689 54.688 54.000 -0.002 0.000 0.856 206 D CB -0.027 40.773 40.800 -0.000 0.000 0.922 206 D HN 0.522 nan 8.370 nan 0.000 0.518 207 A N 0.814 123.645 122.820 0.018 0.000 1.978 207 A HA -0.195 4.124 4.320 -0.000 0.000 0.220 207 A C 1.870 179.488 177.584 0.057 0.000 1.170 207 A CA 1.203 53.265 52.037 0.042 0.000 0.636 207 A CB -0.279 18.742 19.000 0.035 0.000 0.810 207 A HN 0.189 nan 8.150 nan 0.000 0.448 208 E N 0.086 120.307 120.200 0.034 0.000 2.478 208 E HA 0.009 4.359 4.350 -0.000 0.000 0.194 208 E C -0.183 176.418 176.600 0.001 0.000 1.045 208 E CA -0.417 56.018 56.400 0.059 0.000 0.868 208 E CB -0.090 29.638 29.700 0.045 0.000 0.885 208 E HN 0.681 nan 8.360 nan 0.000 0.505 209 N N 2.665 121.306 118.700 -0.098 0.000 2.407 209 N HA -0.057 4.683 4.740 -0.000 0.000 0.250 209 N C 0.077 175.151 175.510 -0.727 0.000 1.236 209 N CA -0.224 52.677 53.050 -0.249 0.000 0.879 209 N CB 0.325 38.719 38.487 -0.154 0.000 1.088 209 N HN 0.089 nan 8.380 nan 0.000 0.450 210 N N 2.324 120.412 118.700 -1.020 0.000 2.411 210 N HA -0.116 4.623 4.740 -0.000 0.000 0.261 210 N C -0.324 174.640 175.510 -0.911 0.000 1.248 210 N CA 0.266 52.231 53.050 -1.808 0.000 0.885 210 N CB 0.272 38.208 38.487 -0.918 0.000 1.062 210 N HN 0.466 nan 8.380 nan 0.000 0.471 211 F N 2.872 122.416 119.950 -0.677 0.000 2.684 211 F HA 0.369 4.895 4.527 -0.000 0.000 0.298 211 F C 1.261 177.077 175.800 0.028 0.000 1.120 211 F CA -0.802 57.106 58.000 -0.153 0.000 1.332 211 F CB -0.221 38.795 39.000 0.027 0.000 0.986 211 F HN 0.226 nan 8.300 nan 0.000 0.524 212 M N 0.455 120.204 119.600 0.249 0.000 2.319 212 M HA -0.013 4.467 4.480 -0.000 0.000 0.265 212 M C 2.391 178.875 176.300 0.307 0.000 1.068 212 M CA 0.984 56.503 55.300 0.365 0.000 1.118 212 M CB -0.981 31.826 32.600 0.345 0.000 1.395 212 M HN 0.441 nan 8.290 nan 0.000 0.435 213 R N 0.729 121.350 120.500 0.203 0.000 2.080 213 R HA -0.184 4.156 4.340 -0.000 0.000 0.236 213 R C 1.534 177.935 176.300 0.170 0.000 1.137 213 R CA 1.974 58.171 56.100 0.162 0.000 0.943 213 R CB -0.113 30.253 30.300 0.109 0.000 0.846 213 R HN 0.225 nan 8.270 nan 0.000 0.431 214 D N -0.132 120.393 120.400 0.209 0.000 2.117 214 D HA -0.176 4.463 4.640 -0.000 0.000 0.197 214 D C 1.592 178.047 176.300 0.258 0.000 0.987 214 D CA 1.003 55.150 54.000 0.244 0.000 0.829 214 D CB -0.350 40.619 40.800 0.281 0.000 0.961 214 D HN 0.189 nan 8.370 nan 0.000 0.460 215 F N 2.134 122.094 119.950 0.017 0.000 2.069 215 F HA -0.201 4.325 4.527 -0.000 0.000 0.298 215 F C 1.957 177.674 175.800 -0.137 0.000 1.113 215 F CA 1.259 59.002 58.000 -0.429 0.000 1.214 215 F CB -0.409 38.226 39.000 -0.609 0.000 0.978 215 F HN -0.145 nan 8.300 nan 0.000 0.474 216 N N 0.940 119.573 118.700 -0.111 0.000 2.104 216 N HA -0.230 4.510 4.740 -0.000 0.000 0.190 216 N C 1.808 177.314 175.510 -0.007 0.000 1.024 216 N CA 1.838 54.828 53.050 -0.099 0.000 0.853 216 N CB -0.542 37.977 38.487 0.054 0.000 1.008 216 N HN 0.398 nan 8.380 nan 0.000 0.424 217 K N 0.307 120.733 120.400 0.043 0.000 2.026 217 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 217 K C 2.123 178.752 176.600 0.049 0.000 1.048 217 K CA 1.231 57.553 56.287 0.058 0.000 0.929 217 K CB -1.223 31.323 32.500 0.076 0.000 0.713 217 K HN 0.283 nan 8.250 nan 0.000 0.439 218 Y N -0.033 120.222 120.300 -0.076 0.000 2.165 218 Y HA -0.191 4.359 4.550 -0.000 0.000 0.286 218 Y C 1.953 177.740 175.900 -0.187 0.000 1.155 218 Y CA 2.074 60.118 58.100 -0.094 0.000 1.164 218 Y CB -0.390 38.074 38.460 0.007 0.000 0.978 218 Y HN 0.168 nan 8.280 nan 0.000 0.513 219 F N 0.106 119.900 119.950 -0.261 0.000 2.102 219 F HA -0.285 4.241 4.527 -0.000 0.000 0.298 219 F C 2.231 177.986 175.800 -0.075 0.000 1.105 219 F CA 1.978 59.822 58.000 -0.260 0.000 1.239 219 F CB -0.425 38.237 39.000 -0.563 0.000 0.991 219 F HN 0.044 nan 8.300 nan 0.000 0.474 220 M N -0.013 119.621 119.600 0.058 0.000 2.080 220 M HA -0.251 4.229 4.480 -0.000 0.000 0.260 220 M C 1.998 178.227 176.300 -0.118 0.000 1.068 220 M CA 2.376 57.669 55.300 -0.012 0.000 1.109 220 M CB -0.713 31.906 32.600 0.031 0.000 1.342 220 M HN 0.210 nan 8.290 nan 0.000 0.405 221 D N 0.287 120.592 120.400 -0.159 0.000 2.117 221 D HA -0.192 4.448 4.640 -0.000 0.000 0.197 221 D C 1.783 177.893 176.300 -0.317 0.000 0.987 221 D CA 1.064 54.934 54.000 -0.217 0.000 0.829 221 D CB 0.073 40.733 40.800 -0.232 0.000 0.961 221 D HN 0.164 nan 8.370 nan 0.000 0.460 222 L N -0.754 120.175 121.223 -0.490 0.000 2.027 222 L HA 0.024 4.364 4.340 -0.000 0.000 0.206 222 L C 1.426 177.955 176.870 -0.568 0.000 1.074 222 L CA 1.663 56.097 54.840 -0.677 0.000 0.745 222 L CB -0.610 40.815 42.059 -1.056 0.000 0.898 222 L HN 0.077 nan 8.230 nan 0.000 0.433 223 F N 0.241 119.976 119.950 -0.359 0.000 2.765 223 F HA 0.193 4.720 4.527 -0.000 0.000 0.302 223 F C 0.724 176.312 175.800 -0.353 0.000 1.111 223 F CA -0.399 57.355 58.000 -0.410 0.000 1.359 223 F CB -0.087 38.517 39.000 -0.659 0.000 1.097 223 F HN -0.051 nan 8.300 nan 0.000 0.577 224 K N 0.664 120.978 120.400 -0.143 0.000 3.125 224 K HA -0.205 4.114 4.320 -0.000 0.000 0.268 224 K C -0.512 176.038 176.600 -0.084 0.000 1.078 224 K CA 0.487 56.706 56.287 -0.113 0.000 0.775 224 K CB -2.644 29.784 32.500 -0.119 0.000 1.253 224 K HN 0.357 nan 8.250 nan 0.000 0.486 225 I N 2.126 122.656 120.570 -0.066 0.000 2.331 225 I HA 0.070 4.240 4.170 -0.000 0.000 0.292 225 I C 0.901 177.012 176.117 -0.011 0.000 0.998 225 I CA -0.899 60.381 61.300 -0.032 0.000 1.267 225 I CB 1.008 39.004 38.000 -0.007 0.000 1.386 225 I HN 0.099 nan 8.210 nan 0.000 0.476 226 D N 5.486 125.881 120.400 -0.008 0.000 2.344 226 D HA 0.061 4.701 4.640 -0.000 0.000 0.244 226 D C 0.791 177.100 176.300 0.015 0.000 1.134 226 D CA -0.558 53.441 54.000 -0.001 0.000 0.930 226 D CB 1.100 41.897 40.800 -0.006 0.000 1.175 226 D HN 0.419 nan 8.370 nan 0.000 0.437 227 K N -0.007 120.403 120.400 0.017 0.000 2.032 227 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 227 K C 1.038 177.653 176.600 0.025 0.000 1.048 227 K CA 1.619 57.922 56.287 0.026 0.000 0.927 227 K CB -0.031 32.483 32.500 0.024 0.000 0.712 227 K HN 0.390 nan 8.250 nan 0.000 0.441 228 D N -0.352 120.058 120.400 0.017 0.000 2.123 228 D HA -0.131 4.509 4.640 -0.000 0.000 0.196 228 D C 1.805 178.114 176.300 0.016 0.000 0.992 228 D CA 1.473 55.482 54.000 0.015 0.000 0.833 228 D CB -0.423 40.383 40.800 0.009 0.000 0.954 228 D HN 0.241 nan 8.370 nan 0.000 0.455 229 T N 0.965 115.528 114.554 0.015 0.000 2.708 229 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 229 T C 1.881 176.596 174.700 0.024 0.000 1.037 229 T CA 0.600 62.710 62.100 0.016 0.000 1.146 229 T CB -0.363 68.513 68.868 0.012 0.000 0.865 229 T HN 0.028 nan 8.240 nan 0.000 0.435 230 L N 1.779 123.022 121.223 0.034 0.000 2.017 230 L HA -0.015 4.324 4.340 -0.000 0.000 0.208 230 L C 2.095 178.976 176.870 0.017 0.000 1.073 230 L CA 1.809 56.673 54.840 0.039 0.000 0.745 230 L CB -1.038 41.061 42.059 0.067 0.000 0.894 230 L HN 0.239 nan 8.230 nan 0.000 0.432 231 N N -0.991 117.724 118.700 0.025 0.000 2.069 231 N HA -0.315 4.424 4.740 -0.000 0.000 0.191 231 N C 1.895 177.418 175.510 0.023 0.000 1.031 231 N CA 1.694 54.761 53.050 0.029 0.000 0.852 231 N CB -0.136 38.370 38.487 0.032 0.000 1.018 231 N HN 0.666 nan 8.380 nan 0.000 0.423 232 Q N 0.290 120.100 119.800 0.016 0.000 2.096 232 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 232 Q C 1.945 177.951 176.000 0.010 0.000 0.982 232 Q CA 1.632 57.440 55.803 0.009 0.000 0.850 232 Q CB -0.571 28.171 28.738 0.006 0.000 0.901 232 Q HN 0.423 nan 8.270 nan 0.000 0.422 233 L N -0.060 121.173 121.223 0.017 0.000 2.056 233 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 233 L C 2.494 179.380 176.870 0.026 0.000 1.078 233 L CA 0.831 55.687 54.840 0.025 0.000 0.749 233 L CB -0.370 41.703 42.059 0.025 0.000 0.901 233 L HN 0.289 nan 8.230 nan 0.000 0.433 234 L N -0.670 120.559 121.223 0.010 0.000 2.083 234 L HA -0.244 4.096 4.340 -0.000 0.000 0.209 234 L C 2.680 179.608 176.870 0.096 0.000 1.083 234 L CA 0.965 55.832 54.840 0.046 0.000 0.752 234 L CB -0.358 41.721 42.059 0.033 0.000 0.899 234 L HN 0.288 nan 8.230 nan 0.000 0.433 235 Q N 0.536 120.364 119.800 0.047 0.000 2.084 235 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 235 Q C 2.117 178.089 176.000 -0.046 0.000 0.978 235 Q CA 1.686 57.495 55.803 0.009 0.000 0.844 235 Q CB -0.004 28.730 28.738 -0.007 0.000 0.898 235 Q HN 0.296 nan 8.270 nan 0.000 0.426 236 K N -0.051 120.310 120.400 -0.064 0.000 2.057 236 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 236 K C 2.101 178.616 176.600 -0.141 0.000 1.049 236 K CA 1.490 57.664 56.287 -0.189 0.000 0.931 236 K CB -0.085 32.349 32.500 -0.109 0.000 0.714 236 K HN 0.305 nan 8.250 nan 0.000 0.440 237 E N 0.817 121.079 120.200 0.104 0.000 2.058 237 E HA -0.183 4.166 4.350 -0.000 0.000 0.194 237 E C 1.994 178.703 176.600 0.182 0.000 0.997 237 E CA 1.157 57.708 56.400 0.251 0.000 0.801 237 E CB -0.110 29.740 29.700 0.250 0.000 0.746 237 E HN 0.253 nan 8.360 nan 0.000 0.450 238 I N 1.506 122.124 120.570 0.079 0.000 2.208 238 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 238 I C 1.941 178.020 176.117 -0.064 0.000 1.097 238 I CA 0.830 62.095 61.300 -0.058 0.000 1.363 238 I CB -0.338 37.581 38.000 -0.136 0.000 1.051 238 I HN 0.131 nan 8.210 nan 0.000 0.413 239 N N 0.783 119.415 118.700 -0.115 0.000 2.120 239 N HA -0.173 4.566 4.740 -0.000 0.000 0.188 239 N C 1.775 177.218 175.510 -0.111 0.000 1.024 239 N CA 1.494 54.443 53.050 -0.168 0.000 0.852 239 N CB -0.560 37.753 38.487 -0.290 0.000 1.003 239 N HN 0.207 nan 8.380 nan 0.000 0.424 240 F N 1.420 121.380 119.950 0.017 0.000 2.161 240 F HA -0.024 4.503 4.527 -0.000 0.000 0.300 240 F C 2.268 178.083 175.800 0.025 0.000 1.089 240 F CA 0.433 58.447 58.000 0.023 0.000 1.282 240 F CB -0.723 38.297 39.000 0.033 0.000 1.010 240 F HN -0.007 nan 8.300 nan 0.000 0.485 241 I N -0.420 120.269 120.570 0.199 0.000 2.252 241 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 241 I C 2.477 178.636 176.117 0.070 0.000 1.102 241 I CA 1.434 62.809 61.300 0.125 0.000 1.385 241 I CB -0.496 37.561 38.000 0.095 0.000 1.064 241 I HN 0.154 nan 8.210 nan 0.000 0.414 242 E N 1.268 121.486 120.200 0.031 0.000 2.051 242 E HA -0.260 4.090 4.350 -0.000 0.000 0.192 242 E C 2.020 178.641 176.600 0.035 0.000 0.991 242 E CA 1.475 57.883 56.400 0.012 0.000 0.799 242 E CB 0.071 29.758 29.700 -0.022 0.000 0.748 242 E HN 0.481 nan 8.360 nan 0.000 0.449 243 E N -0.002 120.232 120.200 0.057 0.000 2.058 243 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 243 E C 2.212 178.857 176.600 0.074 0.000 0.997 243 E CA 1.212 57.656 56.400 0.072 0.000 0.801 243 E CB -0.137 29.634 29.700 0.118 0.000 0.746 243 E HN 0.029 nan 8.360 nan 0.000 0.450 244 R N 1.275 121.829 120.500 0.090 0.000 2.105 244 R HA -0.156 4.184 4.340 -0.000 0.000 0.239 244 R C 2.252 178.584 176.300 0.052 0.000 1.135 244 R CA 2.007 58.148 56.100 0.069 0.000 0.967 244 R CB -0.591 29.754 30.300 0.076 0.000 0.861 244 R HN 0.205 nan 8.270 nan 0.000 0.442 245 S N -0.089 115.643 115.700 0.054 0.000 2.419 245 S HA -0.108 4.362 4.470 -0.000 0.000 0.233 245 S C 1.997 176.628 174.600 0.052 0.000 1.016 245 S CA 1.231 59.462 58.200 0.053 0.000 0.974 245 S CB -0.497 62.730 63.200 0.045 0.000 0.786 245 S HN 0.399 nan 8.310 nan 0.000 0.492 246 L N 0.160 121.409 121.223 0.043 0.000 2.046 246 L HA -0.045 4.294 4.340 -0.000 0.000 0.208 246 L C 2.531 179.425 176.870 0.040 0.000 1.077 246 L CA 1.180 56.043 54.840 0.039 0.000 0.747 246 L CB -0.703 41.375 42.059 0.031 0.000 0.896 246 L HN 0.275 nan 8.230 nan 0.000 0.432 247 I N -0.302 120.289 120.570 0.034 0.000 2.179 247 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 247 I C 2.637 178.772 176.117 0.030 0.000 1.088 247 I CA 1.332 62.647 61.300 0.025 0.000 1.357 247 I CB -0.360 37.647 38.000 0.011 0.000 1.051 247 I HN 0.196 nan 8.210 nan 0.000 0.409 248 E N 0.451 120.670 120.200 0.033 0.000 2.106 248 E HA -0.209 4.140 4.350 -0.000 0.000 0.192 248 E C 2.162 178.836 176.600 0.124 0.000 0.984 248 E CA 0.986 57.410 56.400 0.040 0.000 0.806 248 E CB -0.259 29.469 29.700 0.047 0.000 0.750 248 E HN 0.461 nan 8.360 nan 0.000 0.458 249 K N 0.612 121.090 120.400 0.129 0.000 2.103 249 K HA -0.148 4.171 4.320 -0.000 0.000 0.204 249 K C 2.046 178.731 176.600 0.142 0.000 1.052 249 K CA 0.992 57.382 56.287 0.171 0.000 0.945 249 K CB 0.111 32.678 32.500 0.112 0.000 0.722 249 K HN -0.125 nan 8.250 nan 0.000 0.443 250 E N 0.133 120.382 120.200 0.082 0.000 2.110 250 E HA -0.227 4.122 4.350 -0.000 0.000 0.193 250 E C 1.637 178.241 176.600 0.006 0.000 0.988 250 E CA 1.246 57.671 56.400 0.042 0.000 0.804 250 E CB -0.365 29.351 29.700 0.026 0.000 0.745 250 E HN 0.351 nan 8.360 nan 0.000 0.458 251 Y N -0.787 119.432 120.300 -0.135 0.000 2.114 251 Y HA -0.255 4.295 4.550 -0.000 0.000 0.282 251 Y C 1.761 177.478 175.900 -0.306 0.000 1.165 251 Y CA 2.403 60.326 58.100 -0.295 0.000 1.148 251 Y CB -0.605 37.561 38.460 -0.490 0.000 0.972 251 Y HN 0.142 nan 8.280 nan 0.000 0.504 252 W N 0.479 121.766 121.300 -0.022 0.000 2.436 252 W HA -0.044 4.616 4.660 -0.000 0.000 0.284 252 W C 2.414 178.854 176.519 -0.130 0.000 1.225 252 W CA 0.794 58.080 57.345 -0.098 0.000 1.271 252 W CB -0.091 29.387 29.460 0.030 0.000 1.114 252 W HN -0.106 nan 8.180 nan 0.000 0.559 253 K N 0.739 121.203 120.400 0.106 0.000 2.032 253 K HA -0.223 4.096 4.320 -0.000 0.000 0.209 253 K C 1.999 178.575 176.600 -0.040 0.000 1.048 253 K CA 1.478 57.784 56.287 0.032 0.000 0.927 253 K CB -0.309 32.206 32.500 0.026 0.000 0.712 253 K HN 0.022 nan 8.250 nan 0.000 0.441 254 K N 0.695 121.031 120.400 -0.107 0.000 2.026 254 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 254 K C 2.232 178.722 176.600 -0.183 0.000 1.048 254 K CA 1.370 57.568 56.287 -0.149 0.000 0.929 254 K CB 0.131 32.516 32.500 -0.192 0.000 0.713 254 K HN 0.085 nan 8.250 nan 0.000 0.439 255 Q N 0.593 120.227 119.800 -0.277 0.000 2.084 255 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 255 Q C 2.177 178.107 176.000 -0.116 0.000 0.978 255 Q CA 1.263 56.929 55.803 -0.228 0.000 0.844 255 Q CB -0.261 28.305 28.738 -0.288 0.000 0.898 255 Q HN 0.458 nan 8.270 nan 0.000 0.426 256 I N 1.276 121.821 120.570 -0.043 0.000 2.315 256 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 256 I C 2.260 178.309 176.117 -0.112 0.000 1.117 256 I CA 0.797 62.061 61.300 -0.061 0.000 1.404 256 I CB -0.130 37.860 38.000 -0.016 0.000 1.071 256 I HN 0.264 nan 8.210 nan 0.000 0.419 257 N N 1.394 120.037 118.700 -0.096 0.000 2.120 257 N HA -0.208 4.532 4.740 -0.000 0.000 0.188 257 N C 1.960 177.392 175.510 -0.130 0.000 1.024 257 N CA 1.599 54.593 53.050 -0.093 0.000 0.852 257 N CB -0.123 38.325 38.487 -0.064 0.000 1.003 257 N HN 0.373 nan 8.380 nan 0.000 0.424 258 I N 0.727 121.203 120.570 -0.158 0.000 2.099 258 I HA -0.292 3.878 4.170 -0.000 0.000 0.239 258 I C 2.101 177.922 176.117 -0.494 0.000 1.066 258 I CA 0.983 62.163 61.300 -0.199 0.000 1.324 258 I CB -0.290 37.625 38.000 -0.141 0.000 1.037 258 I HN 0.085 nan 8.210 nan 0.000 0.401 259 I N 0.807 120.980 120.570 -0.662 0.000 2.208 259 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 259 I C 2.307 178.070 176.117 -0.589 0.000 1.097 259 I CA 1.629 62.291 61.300 -1.063 0.000 1.363 259 I CB -0.635 37.017 38.000 -0.579 0.000 1.051 259 I HN 0.087 nan 8.210 nan 0.000 0.413 260 K N 0.178 120.401 120.400 -0.294 0.000 2.362 260 K HA -0.058 4.262 4.320 -0.000 0.000 0.200 260 K C 1.090 177.644 176.600 -0.078 0.000 1.046 260 K CA 0.733 56.936 56.287 -0.141 0.000 0.952 260 K CB -0.108 32.335 32.500 -0.094 0.000 0.753 260 K HN 0.357 nan 8.250 nan 0.000 0.466 261 N N 0.010 118.658 118.700 -0.086 0.000 2.230 261 N HA 0.030 4.770 4.740 -0.000 0.000 0.202 261 N C -0.480 175.125 175.510 0.159 0.000 1.119 261 N CA 0.047 53.110 53.050 0.022 0.000 0.851 261 N CB 0.400 38.896 38.487 0.015 0.000 0.990 261 N HN -0.051 nan 8.380 nan 0.000 0.497 262 F N 2.413 122.363 119.950 -0.001 0.000 2.553 262 F HA -0.014 4.513 4.527 -0.000 0.000 0.356 262 F C 1.913 177.713 175.800 0.000 0.000 1.142 262 F CA -0.812 57.188 58.000 0.000 0.000 1.322 262 F CB 0.057 39.059 39.000 0.003 0.000 1.126 262 F HN -0.093 nan 8.300 nan 0.000 0.599 263 T N 0.807 115.450 114.554 0.149 0.000 2.813 263 T HA 0.171 4.521 4.350 -0.000 0.000 0.297 263 T C 1.555 176.286 174.700 0.051 0.000 1.036 263 T CA -0.591 61.546 62.100 0.062 0.000 1.044 263 T CB 0.758 69.628 68.868 0.004 0.000 0.993 263 T HN 0.693 nan 8.240 nan 0.000 0.535 264 R N 0.597 121.118 120.500 0.035 0.000 2.112 264 R HA -0.218 4.122 4.340 -0.000 0.000 0.242 264 R C 2.135 178.432 176.300 -0.005 0.000 1.137 264 R CA 2.418 58.533 56.100 0.025 0.000 0.944 264 R CB -0.457 29.851 30.300 0.015 0.000 0.857 264 R HN 0.832 nan 8.270 nan 0.000 0.435 265 E N -0.028 120.152 120.200 -0.033 0.000 2.106 265 E HA -0.179 4.170 4.350 -0.000 0.000 0.192 265 E C 1.802 178.329 176.600 -0.122 0.000 0.984 265 E CA 1.419 57.783 56.400 -0.060 0.000 0.806 265 E CB -0.070 29.596 29.700 -0.057 0.000 0.750 265 E HN 0.468 nan 8.360 nan 0.000 0.458 266 E N 0.066 120.142 120.200 -0.207 0.000 2.077 266 E HA -0.170 4.179 4.350 -0.000 0.000 0.193 266 E C 1.916 178.238 176.600 -0.463 0.000 0.989 266 E CA 1.030 57.149 56.400 -0.467 0.000 0.800 266 E CB -0.071 29.144 29.700 -0.809 0.000 0.746 266 E HN 0.269 nan 8.360 nan 0.000 0.452 267 A N 0.704 123.438 122.820 -0.144 0.000 1.898 267 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 267 A C 2.130 179.757 177.584 0.070 0.000 1.181 267 A CA 1.021 53.157 52.037 0.166 0.000 0.620 267 A CB -0.498 18.656 19.000 0.256 0.000 0.819 267 A HN 0.297 nan 8.150 nan 0.000 0.442 268 I N -0.664 119.914 120.570 0.013 0.000 2.226 268 I HA -0.238 3.931 4.170 -0.000 0.000 0.245 268 I C 2.554 178.667 176.117 -0.007 0.000 1.100 268 I CA 1.797 63.102 61.300 0.007 0.000 1.374 268 I CB -0.234 37.764 38.000 -0.003 0.000 1.057 268 I HN 0.433 nan 8.210 nan 0.000 0.413 269 E N 1.449 121.623 120.200 -0.044 0.000 2.077 269 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 269 E C 2.118 178.707 176.600 -0.019 0.000 0.989 269 E CA 1.745 58.117 56.400 -0.047 0.000 0.800 269 E CB -0.161 29.486 29.700 -0.088 0.000 0.746 269 E HN 0.414 nan 8.360 nan 0.000 0.452 270 A N 0.352 123.166 122.820 -0.009 0.000 1.902 270 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 270 A C 2.185 179.816 177.584 0.078 0.000 1.181 270 A CA 1.507 53.587 52.037 0.071 0.000 0.623 270 A CB -0.775 18.351 19.000 0.210 0.000 0.818 270 A HN 0.391 nan 8.150 nan 0.000 0.443 271 L N -0.185 121.080 121.223 0.070 0.000 2.005 271 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 271 L C 2.319 179.211 176.870 0.038 0.000 1.072 271 L CA 1.696 56.570 54.840 0.057 0.000 0.744 271 L CB -0.567 41.523 42.059 0.051 0.000 0.895 271 L HN 0.402 nan 8.230 nan 0.000 0.433 272 L N -0.366 120.872 121.223 0.026 0.000 2.042 272 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 272 L C 2.664 179.546 176.870 0.020 0.000 1.076 272 L CA 1.775 56.626 54.840 0.018 0.000 0.749 272 L CB -0.739 41.326 42.059 0.009 0.000 0.893 272 L HN 0.356 nan 8.230 nan 0.000 0.432 273 K N 0.330 120.744 120.400 0.024 0.000 2.032 273 K HA -0.269 4.050 4.320 -0.000 0.000 0.209 273 K C 1.768 178.389 176.600 0.035 0.000 1.048 273 K CA 2.214 58.517 56.287 0.028 0.000 0.927 273 K CB -0.088 32.431 32.500 0.032 0.000 0.712 273 K HN 0.191 nan 8.250 nan 0.000 0.441 274 D N 0.267 120.693 120.400 0.044 0.000 2.117 274 D HA -0.102 4.537 4.640 -0.000 0.000 0.198 274 D C 1.909 178.228 176.300 0.032 0.000 0.982 274 D CA 1.171 55.199 54.000 0.046 0.000 0.828 274 D CB 0.053 40.886 40.800 0.055 0.000 0.967 274 D HN 0.270 nan 8.370 nan 0.000 0.464 275 I N -0.148 120.438 120.570 0.027 0.000 2.179 275 I HA -0.259 3.910 4.170 -0.000 0.000 0.242 275 I C 0.782 176.909 176.117 0.016 0.000 1.088 275 I CA 0.939 62.250 61.300 0.018 0.000 1.357 275 I CB -0.389 37.620 38.000 0.016 0.000 1.051 275 I HN 0.119 nan 8.210 nan 0.000 0.409 276 N N 0.999 119.709 118.700 0.017 0.000 2.727 276 N HA -0.217 4.523 4.740 -0.000 0.000 0.251 276 N C 0.912 176.429 175.510 0.012 0.000 1.040 276 N CA 0.773 53.831 53.050 0.015 0.000 0.712 276 N CB -0.761 37.735 38.487 0.016 0.000 0.912 276 N HN 0.584 nan 8.380 nan 0.000 0.545 277 M N -1.586 118.021 119.600 0.010 0.000 2.296 277 M HA -0.112 4.367 4.480 -0.000 0.000 0.265 277 M C 1.931 178.236 176.300 0.010 0.000 1.064 277 M CA 1.953 57.258 55.300 0.009 0.000 1.109 277 M CB -0.399 32.206 32.600 0.008 0.000 1.396 277 M HN 0.301 nan 8.290 nan 0.000 0.430 278 S N 0.165 115.871 115.700 0.010 0.000 2.382 278 S HA -0.141 4.328 4.470 -0.000 0.000 0.228 278 S C 2.110 176.717 174.600 0.013 0.000 1.027 278 S CA 1.604 59.810 58.200 0.011 0.000 0.991 278 S CB -0.793 62.413 63.200 0.010 0.000 0.823 278 S HN 0.661 nan 8.310 nan 0.000 0.469 279 S N 1.595 117.302 115.700 0.012 0.000 2.383 279 S HA -0.061 4.409 4.470 -0.000 0.000 0.227 279 S C 1.910 176.518 174.600 0.013 0.000 1.026 279 S CA 1.210 59.418 58.200 0.013 0.000 0.981 279 S CB -0.419 62.788 63.200 0.012 0.000 0.818 279 S HN 0.626 nan 8.310 nan 0.000 0.472 280 K N 0.349 120.755 120.400 0.010 0.000 2.032 280 K HA -0.052 4.268 4.320 -0.000 0.000 0.209 280 K C 1.974 178.581 176.600 0.013 0.000 1.048 280 K CA 1.746 58.037 56.287 0.007 0.000 0.927 280 K CB -0.348 32.153 32.500 0.002 0.000 0.712 280 K HN 0.417 nan 8.250 nan 0.000 0.441 281 I N 1.639 122.219 120.570 0.016 0.000 2.252 281 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 281 I C 2.645 178.779 176.117 0.030 0.000 1.102 281 I CA 1.288 62.601 61.300 0.022 0.000 1.385 281 I CB -0.336 37.675 38.000 0.018 0.000 1.064 281 I HN 0.277 nan 8.210 nan 0.000 0.414 282 E N 0.568 120.784 120.200 0.026 0.000 2.153 282 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 282 E C 1.867 178.493 176.600 0.044 0.000 0.988 282 E CA 1.832 58.251 56.400 0.031 0.000 0.811 282 E CB -0.505 29.210 29.700 0.024 0.000 0.746 282 E HN 0.373 nan 8.360 nan 0.000 0.466 283 T N 1.803 116.381 114.554 0.041 0.000 2.708 283 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 283 T C 1.986 176.739 174.700 0.088 0.000 1.037 283 T CA 1.568 63.700 62.100 0.053 0.000 1.146 283 T CB -0.235 68.647 68.868 0.024 0.000 0.865 283 T HN 0.178 nan 8.240 nan 0.000 0.435 284 I N 1.307 121.919 120.570 0.070 0.000 2.163 284 I HA -0.195 3.975 4.170 -0.000 0.000 0.243 284 I C 2.388 178.596 176.117 0.152 0.000 1.085 284 I CA 1.291 62.655 61.300 0.107 0.000 1.347 284 I CB -0.415 37.623 38.000 0.064 0.000 1.044 284 I HN 0.139 nan 8.210 nan 0.000 0.408 285 D N 0.175 120.631 120.400 0.094 0.000 2.117 285 D HA -0.185 4.455 4.640 -0.000 0.000 0.197 285 D C 2.305 178.650 176.300 0.075 0.000 0.987 285 D CA 1.601 55.646 54.000 0.074 0.000 0.829 285 D CB -0.241 40.587 40.800 0.046 0.000 0.961 285 D HN 0.185 nan 8.370 nan 0.000 0.460 286 S N -0.622 115.130 115.700 0.086 0.000 2.382 286 S HA -0.166 4.304 4.470 -0.000 0.000 0.228 286 S C 1.846 176.508 174.600 0.102 0.000 1.027 286 S CA 0.570 58.816 58.200 0.077 0.000 0.991 286 S CB -0.404 62.840 63.200 0.075 0.000 0.823 286 S HN 0.227 nan 8.310 nan 0.000 0.469 287 F N 2.254 122.211 119.950 0.012 0.000 2.102 287 F HA -0.007 4.520 4.527 -0.000 0.000 0.298 287 F C 1.867 177.676 175.800 0.016 0.000 1.105 287 F CA 1.368 59.378 58.000 0.015 0.000 1.239 287 F CB -0.390 38.619 39.000 0.014 0.000 0.991 287 F HN 0.184 nan 8.300 nan 0.000 0.474 288 I N 0.802 121.363 120.570 -0.014 0.000 2.226 288 I HA -0.272 3.897 4.170 -0.000 0.000 0.245 288 I C 2.420 178.463 176.117 -0.123 0.000 1.100 288 I CA 1.402 62.644 61.300 -0.098 0.000 1.374 288 I CB -1.423 36.602 38.000 0.042 0.000 1.057 288 I HN 0.252 nan 8.210 nan 0.000 0.413 289 K N 0.950 121.311 120.400 -0.065 0.000 2.026 289 K HA -0.156 4.163 4.320 -0.000 0.000 0.208 289 K C 2.183 178.729 176.600 -0.089 0.000 1.048 289 K CA 1.660 57.913 56.287 -0.056 0.000 0.929 289 K CB -0.417 32.070 32.500 -0.021 0.000 0.713 289 K HN 0.342 nan 8.250 nan 0.000 0.439 290 G N 2.211 110.944 108.800 -0.112 0.000 2.476 290 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.218 290 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.218 290 G C 1.497 176.297 174.900 -0.167 0.000 1.164 290 G CA 1.289 46.316 45.100 -0.122 0.000 0.768 290 G HN 0.573 nan 8.290 nan 0.000 0.560 291 I N -2.095 118.302 120.570 -0.287 0.000 3.001 291 I HA 0.196 4.366 4.170 -0.000 0.000 0.268 291 I C 2.019 178.049 176.117 -0.146 0.000 1.267 291 I CA 1.015 62.160 61.300 -0.258 0.000 1.472 291 I CB -0.039 37.716 38.000 -0.408 0.000 1.089 291 I HN 0.004 nan 8.210 nan 0.000 0.468 292 K N 1.184 121.511 120.400 -0.122 0.000 2.400 292 K HA 0.139 4.459 4.320 -0.000 0.000 0.194 292 K C 1.041 177.601 176.600 -0.066 0.000 1.033 292 K CA 0.050 56.289 56.287 -0.079 0.000 1.021 292 K CB 0.118 32.580 32.500 -0.064 0.000 0.808 292 K HN 0.256 nan 8.250 nan 0.000 0.505 293 S N 1.315 116.971 115.700 -0.073 0.000 2.537 293 S HA -0.046 4.423 4.470 -0.000 0.000 0.286 293 S C 0.998 175.551 174.600 -0.078 0.000 1.299 293 S CA -0.337 57.822 58.200 -0.068 0.000 1.067 293 S CB 0.448 63.607 63.200 -0.068 0.000 0.864 293 S HN 0.264 nan 8.310 nan 0.000 0.494 294 N N 3.614 122.269 118.700 -0.075 0.000 2.104 294 N HA -0.182 4.558 4.740 -0.000 0.000 0.190 294 N C 1.115 176.549 175.510 -0.127 0.000 1.024 294 N CA 2.181 55.182 53.050 -0.081 0.000 0.853 294 N CB -0.234 38.213 38.487 -0.067 0.000 1.008 294 N HN 0.826 nan 8.380 nan 0.000 0.424 295 D N -0.733 119.570 120.400 -0.162 0.000 2.351 295 D HA -0.127 4.513 4.640 -0.000 0.000 0.216 295 D C 1.189 177.204 176.300 -0.475 0.000 0.968 295 D CA 0.631 54.463 54.000 -0.281 0.000 0.899 295 D CB -0.280 40.378 40.800 -0.237 0.000 0.907 295 D HN 0.218 nan 8.370 nan 0.000 0.514 296 R N -0.039 120.306 120.500 -0.258 0.000 2.299 296 R HA 0.190 4.530 4.340 -0.000 0.000 0.197 296 R C 1.949 178.274 176.300 0.041 0.000 0.971 296 R CA 0.043 56.077 56.100 -0.110 0.000 1.030 296 R CB -0.298 29.995 30.300 -0.011 0.000 0.932 296 R HN 0.365 nan 8.270 nan 0.000 0.477 297 L N -0.919 120.273 121.223 -0.053 0.000 2.313 297 L HA -0.021 4.318 4.340 -0.000 0.000 0.214 297 L C 0.020 176.978 176.870 0.146 0.000 1.119 297 L CA 0.285 55.156 54.840 0.052 0.000 0.809 297 L CB -0.423 41.637 42.059 0.001 0.000 0.933 297 L HN 0.120 nan 8.230 nan 0.000 0.449 298 Y N -1.167 119.130 120.300 -0.005 0.000 3.234 298 Y HA -0.224 4.325 4.550 -0.000 0.000 0.207 298 Y C 0.088 175.987 175.900 -0.000 0.000 1.316 298 Y CA -0.273 57.826 58.100 -0.001 0.000 1.309 298 Y CB -1.581 36.881 38.460 0.003 0.000 1.408 298 Y HN 0.064 nan 8.280 nan 0.000 0.544 299 L N 0.000 121.229 121.223 0.011 0.000 2.949 299 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 299 L CA 0.000 54.850 54.840 0.018 0.000 0.813 299 L CB 0.000 42.065 42.059 0.010 0.000 0.961 299 L HN 0.000 nan 8.230 nan 0.000 0.502