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 1mqi_1_A DATA FIRST_RESID 3 DATA SEQUENCE NKTVVVTTIL ESPYVMMKKN HEMLEGNERY EGYCVDLAAE IAKHCGFKYK DATA SEQUENCE LTIVGDGKYG ARDADTKIWN GMVGELVYGK ADIAIAPLTI TLVREEVIDF DATA SEQUENCE SKPFMSLGIS IMIKKGTPIE SAEDLSKQTE IAYGTLDSGS TKEFFRRSKI DATA SEQUENCE AVFDKMWTYM RSAEPSVFVR TTAEGVARVR KSKGKYAYLL ESTMNEYIEQ DATA SEQUENCE RKPcDTMKVG GNLDSKGYGI ATPKGSSLGN AVNLAVLKLN EQGLLDKLKN DATA SEQUENCE KWWYDKGEcG 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.523 175.510 0.021 0.000 1.280 3 N CA 0.000 53.065 53.050 0.025 0.000 0.885 3 N CB 0.000 38.515 38.487 0.047 0.000 1.341 4 K N -0.105 120.304 120.400 0.015 0.000 2.328 4 K HA 0.648 4.955 4.320 -0.021 0.000 0.246 4 K C -0.900 175.710 176.600 0.016 0.000 0.955 4 K CA -0.553 55.739 56.287 0.009 0.000 0.817 4 K CB 1.554 34.049 32.500 -0.008 0.000 1.208 4 K HN 0.533 nan 8.250 nan 0.000 0.432 5 T N 2.300 116.868 114.554 0.024 0.000 2.902 5 T HA 0.117 4.455 4.350 -0.021 0.000 0.301 5 T C 0.106 174.814 174.700 0.014 0.000 1.012 5 T CA -0.117 62.010 62.100 0.045 0.000 1.151 5 T CB 0.313 69.202 68.868 0.034 0.000 0.946 5 T HN 0.447 nan 8.240 nan 0.000 0.542 6 V N 5.148 125.075 119.914 0.020 0.000 2.488 6 V HA 0.137 4.244 4.120 -0.021 0.000 0.277 6 V C 0.443 176.539 176.094 0.004 0.000 1.046 6 V CA -0.540 61.702 62.300 -0.097 0.000 0.986 6 V CB 1.214 32.785 31.823 -0.420 0.000 0.989 6 V HN 0.658 nan 8.190 nan 0.000 0.475 7 V N 6.732 126.626 119.914 -0.033 0.000 2.408 7 V HA 0.228 4.336 4.120 -0.021 0.000 0.267 7 V C 0.150 176.236 176.094 -0.014 0.000 1.047 7 V CA -0.263 62.037 62.300 -0.000 0.000 0.937 7 V CB 1.358 33.172 31.823 -0.016 0.000 0.999 7 V HN 0.611 nan 8.190 nan 0.000 0.472 8 V N 4.458 124.393 119.914 0.035 0.000 2.394 8 V HA 0.393 4.501 4.120 -0.021 0.000 0.282 8 V C 0.428 176.505 176.094 -0.028 0.000 1.031 8 V CA -0.199 62.104 62.300 0.006 0.000 0.881 8 V CB 1.788 33.649 31.823 0.063 0.000 0.982 8 V HN 0.899 nan 8.190 nan 0.000 0.451 9 T N 3.598 118.117 114.554 -0.059 0.000 2.824 9 T HA 0.646 4.984 4.350 -0.021 0.000 0.280 9 T C -0.310 174.328 174.700 -0.104 0.000 0.995 9 T CA -0.010 62.042 62.100 -0.079 0.000 1.009 9 T CB 1.433 70.257 68.868 -0.072 0.000 0.955 9 T HN 0.931 nan 8.240 nan 0.000 0.452 10 T N 3.375 117.843 114.554 -0.142 0.000 2.681 10 T HA 0.701 5.039 4.350 -0.021 0.000 0.296 10 T C -1.700 172.874 174.700 -0.209 0.000 1.157 10 T CA -0.654 61.344 62.100 -0.170 0.000 1.025 10 T CB 1.194 69.957 68.868 -0.175 0.000 1.441 10 T HN 0.676 nan 8.240 nan 0.000 0.504 11 I N 1.297 121.727 120.570 -0.233 0.000 2.769 11 I HA 0.536 4.693 4.170 -0.021 0.000 0.298 11 I C -1.130 174.879 176.117 -0.181 0.000 1.128 11 I CA -1.318 59.830 61.300 -0.253 0.000 1.031 11 I CB 1.784 39.521 38.000 -0.437 0.000 1.235 11 I HN 0.576 nan 8.210 nan 0.000 0.423 12 L N 5.941 127.083 121.223 -0.133 0.000 2.454 12 L HA 0.295 4.622 4.340 -0.021 0.000 0.284 12 L C -0.632 176.218 176.870 -0.033 0.000 1.139 12 L CA 0.326 55.123 54.840 -0.072 0.000 0.911 12 L CB -0.180 41.855 42.059 -0.040 0.000 1.262 12 L HN 0.475 nan 8.230 nan 0.000 0.453 13 E N 2.070 122.269 120.200 -0.001 0.000 2.294 13 E HA 0.291 4.628 4.350 -0.021 0.000 0.272 13 E C -1.080 175.573 176.600 0.089 0.000 0.896 13 E CA -0.386 56.065 56.400 0.085 0.000 0.802 13 E CB 1.507 31.281 29.700 0.123 0.000 1.267 13 E HN 0.333 nan 8.360 nan 0.000 0.406 14 S N 5.686 121.368 115.700 -0.031 0.000 2.564 14 S HA 0.275 4.732 4.470 -0.021 0.000 0.278 14 S C -1.894 172.236 174.600 -0.783 0.000 1.333 14 S CA -0.830 57.171 58.200 -0.332 0.000 1.048 14 S CB 0.983 64.058 63.200 -0.208 0.000 0.900 14 S HN 0.529 nan 8.310 nan 0.000 0.505 15 P HA 0.209 nan 4.420 nan 0.000 0.262 15 P C -0.153 176.625 177.300 -0.869 0.000 1.651 15 P CA -0.101 62.326 63.100 -1.121 0.000 1.119 15 P CB -0.054 30.835 31.700 -1.352 0.000 1.552 16 Y N 0.030 120.079 120.300 -0.417 0.000 2.153 16 Y HA 0.009 4.545 4.550 -0.024 0.000 0.289 16 Y C 1.413 177.143 175.900 -0.284 0.000 1.127 16 Y CA 0.978 58.939 58.100 -0.231 0.000 1.131 16 Y CB -0.264 38.135 38.460 -0.102 0.000 0.995 16 Y HN -0.240 nan 8.280 nan 0.000 0.505 17 V N 1.194 121.056 119.914 -0.086 0.000 2.612 17 V HA 0.378 4.485 4.120 -0.021 0.000 0.301 17 V C -0.667 175.367 176.094 -0.099 0.000 1.059 17 V CA -0.960 61.264 62.300 -0.127 0.000 0.886 17 V CB 1.771 33.516 31.823 -0.129 0.000 1.007 17 V HN 0.100 nan 8.190 nan 0.000 0.426 18 M N 4.593 124.149 119.600 -0.073 0.000 2.531 18 M HA 0.643 5.110 4.480 -0.021 0.000 0.286 18 M C -1.021 175.302 176.300 0.038 0.000 1.232 18 M CA -0.774 54.508 55.300 -0.029 0.000 0.877 18 M CB 2.486 35.050 32.600 -0.060 0.000 1.726 18 M HN 0.338 nan 8.290 nan 0.000 0.463 19 M N 1.994 121.582 119.600 -0.020 0.000 2.200 19 M HA 0.311 4.778 4.480 -0.021 0.000 0.355 19 M C -0.182 176.049 176.300 -0.116 0.000 1.283 19 M CA 0.136 55.347 55.300 -0.149 0.000 1.124 19 M CB 0.007 32.342 32.600 -0.441 0.000 1.625 19 M HN 0.542 nan 8.290 nan 0.000 0.463 20 K N 2.015 122.385 120.400 -0.050 0.000 2.380 20 K HA 0.101 4.409 4.320 -0.021 0.000 0.267 20 K C 1.425 178.092 176.600 0.111 0.000 0.990 20 K CA 0.276 56.594 56.287 0.051 0.000 0.946 20 K CB 0.422 32.965 32.500 0.072 0.000 0.937 20 K HN 0.708 nan 8.250 nan 0.000 0.491 21 K N 2.126 122.593 120.400 0.112 0.000 2.063 21 K HA -0.159 4.149 4.320 -0.021 0.000 0.208 21 K C 1.112 177.817 176.600 0.174 0.000 1.048 21 K CA 2.159 58.525 56.287 0.132 0.000 0.928 21 K CB -0.843 nan 32.500 nan 0.000 0.713 21 K HN 0.863 nan 8.250 nan 0.000 0.442 22 N N 0.594 119.366 118.700 0.119 0.000 2.376 22 N HA -0.072 4.655 4.740 -0.021 0.000 0.249 22 N C 1.019 176.534 175.510 0.009 0.000 1.140 22 N CA 0.297 53.373 53.050 0.043 0.000 0.870 22 N CB -0.440 38.057 38.487 0.017 0.000 1.124 22 N HN 0.710 nan 8.380 nan 0.000 0.505 23 H N -0.381 118.660 119.070 -0.048 0.000 2.457 23 H HA -0.058 4.485 4.556 -0.020 0.000 0.297 23 H C 0.938 176.216 175.328 -0.084 0.000 1.092 23 H CA 1.085 57.078 56.048 -0.093 0.000 1.309 23 H CB -0.086 29.596 29.762 -0.134 0.000 1.382 23 H HN 0.225 nan 8.280 nan 0.000 0.535 24 E N 0.553 120.337 120.200 -0.693 0.000 2.153 24 E HA -0.076 4.262 4.350 -0.021 0.000 0.194 24 E C 1.692 178.163 176.600 -0.215 0.000 0.988 24 E CA 0.955 57.069 56.400 -0.477 0.000 0.811 24 E CB -0.022 29.428 29.700 -0.417 0.000 0.746 24 E HN 0.330 nan 8.360 nan 0.000 0.466 25 M N -0.005 119.503 119.600 -0.154 0.000 2.494 25 M HA 0.216 4.683 4.480 -0.021 0.000 0.232 25 M C -0.146 176.114 176.300 -0.067 0.000 1.137 25 M CA 0.301 55.548 55.300 -0.088 0.000 1.012 25 M CB -0.321 32.242 32.600 -0.062 0.000 1.567 25 M HN -0.027 nan 8.290 nan 0.000 0.486 26 L N 0.078 121.254 121.223 -0.077 0.000 2.279 26 L HA 0.550 4.877 4.340 -0.021 0.000 0.262 26 L C 0.020 176.849 176.870 -0.069 0.000 1.019 26 L CA -0.785 54.019 54.840 -0.059 0.000 0.823 26 L CB 2.158 44.189 42.059 -0.046 0.000 1.358 26 L HN 0.140 nan 8.230 nan 0.000 0.432 27 E N -0.736 119.428 120.200 -0.059 0.000 2.449 27 E HA 0.676 5.014 4.350 -0.021 0.000 0.278 27 E C -0.078 176.492 176.600 -0.050 0.000 0.992 27 E CA -0.503 55.863 56.400 -0.056 0.000 0.807 27 E CB 1.864 31.541 29.700 -0.038 0.000 1.350 27 E HN 0.728 nan 8.360 nan 0.000 0.462 28 G N 1.727 110.509 108.800 -0.030 0.000 2.564 28 G HA2 -0.375 3.572 3.960 -0.021 0.000 0.273 28 G HA3 -0.375 3.572 3.960 -0.021 0.000 0.273 28 G C 0.390 175.308 174.900 0.029 0.000 1.242 28 G CA 0.463 45.563 45.100 0.001 0.000 0.951 28 G HN 0.627 nan 8.290 nan 0.000 0.564 29 N N 1.265 119.991 118.700 0.044 0.000 2.364 29 N HA -0.035 4.692 4.740 -0.021 0.000 0.183 29 N C 1.860 177.431 175.510 0.102 0.000 1.022 29 N CA 1.374 54.503 53.050 0.133 0.000 0.883 29 N CB -0.193 38.308 38.487 0.023 0.000 0.965 29 N HN 0.571 nan 8.380 nan 0.000 0.438 30 E N 0.694 120.899 120.200 0.010 0.000 2.409 30 E HA -0.058 4.280 4.350 -0.021 0.000 0.198 30 E C 1.545 178.108 176.600 -0.063 0.000 1.024 30 E CA 0.245 56.643 56.400 -0.004 0.000 0.861 30 E CB -0.023 29.670 29.700 -0.012 0.000 0.788 30 E HN 0.434 nan 8.360 nan 0.000 0.521 31 R N -0.455 119.915 120.500 -0.217 0.000 2.189 31 R HA -0.037 4.291 4.340 -0.021 0.000 0.218 31 R C 0.259 176.281 176.300 -0.464 0.000 1.074 31 R CA 0.657 56.517 56.100 -0.401 0.000 0.991 31 R CB 0.104 29.974 30.300 -0.716 0.000 0.883 31 R HN 0.108 nan 8.270 nan 0.000 0.457 32 Y N 0.431 120.750 120.300 0.032 0.000 2.496 32 Y HA 0.320 4.857 4.550 -0.021 0.000 0.331 32 Y C 0.126 176.028 175.900 0.004 0.000 1.140 32 Y CA -1.391 56.708 58.100 -0.002 0.000 1.166 32 Y CB 1.193 39.644 38.460 -0.014 0.000 1.249 32 Y HN -0.004 nan 8.280 nan 0.000 0.479 33 E N -0.154 120.120 120.200 0.124 0.000 2.412 33 E HA 0.806 5.144 4.350 -0.021 0.000 0.279 33 E C -0.761 175.653 176.600 -0.311 0.000 0.984 33 E CA -1.200 55.215 56.400 0.025 0.000 0.788 33 E CB 2.517 32.315 29.700 0.164 0.000 1.277 33 E HN 0.939 nan 8.360 nan 0.000 0.455 34 G N 0.108 108.426 108.800 -0.803 0.000 2.361 34 G HA2 -0.130 3.818 3.960 -0.021 0.000 0.331 34 G HA3 -0.130 3.818 3.960 -0.021 0.000 0.331 34 G C -0.580 173.512 174.900 -1.346 0.000 1.324 34 G CA -0.322 43.790 45.100 -1.647 0.000 0.984 34 G HN 0.623 nan 8.290 nan 0.000 0.586 35 Y N -0.048 119.381 120.300 -1.453 0.000 2.114 35 Y HA -0.159 4.379 4.550 -0.019 0.000 0.282 35 Y C 2.990 178.782 175.900 -0.179 0.000 1.165 35 Y CA 3.161 60.942 58.100 -0.533 0.000 1.148 35 Y CB -0.444 37.978 38.460 -0.064 0.000 0.972 35 Y HN 0.562 nan 8.280 nan 0.000 0.504 36 C N -1.043 118.320 119.300 0.106 0.000 2.448 36 C HA -0.058 4.390 4.460 -0.021 0.000 0.280 36 C C 2.761 177.689 174.990 -0.102 0.000 1.398 36 C CA 0.755 59.791 59.018 0.029 0.000 1.774 36 C CB -1.155 26.640 27.740 0.093 0.000 1.888 36 C HN 0.504 nan 8.230 nan 0.000 0.519 37 V N 1.154 120.998 119.914 -0.116 0.000 2.307 37 V HA -0.170 3.937 4.120 -0.021 0.000 0.245 37 V C 2.103 178.183 176.094 -0.024 0.000 1.045 37 V CA 2.132 64.407 62.300 -0.042 0.000 1.024 37 V CB -0.609 31.209 31.823 -0.009 0.000 0.651 37 V HN 0.432 nan 8.190 nan 0.000 0.449 38 D N -0.075 120.297 120.400 -0.046 0.000 2.117 38 D HA -0.128 4.499 4.640 -0.021 0.000 0.198 38 D C 1.934 178.166 176.300 -0.113 0.000 0.982 38 D CA 0.998 54.994 54.000 -0.006 0.000 0.828 38 D CB -0.287 40.570 40.800 0.095 0.000 0.967 38 D HN 0.319 nan 8.370 nan 0.000 0.464 39 L N 0.942 122.022 121.223 -0.238 0.000 2.046 39 L HA -0.056 4.271 4.340 -0.021 0.000 0.208 39 L C 2.090 178.821 176.870 -0.231 0.000 1.077 39 L CA 1.674 56.342 54.840 -0.287 0.000 0.747 39 L CB -0.820 40.985 42.059 -0.422 0.000 0.896 39 L HN -0.026 nan 8.230 nan 0.000 0.432 40 A N -0.444 122.241 122.820 -0.225 0.000 1.908 40 A HA -0.145 4.162 4.320 -0.021 0.000 0.218 40 A C 2.463 179.787 177.584 -0.434 0.000 1.181 40 A CA 1.945 53.785 52.037 -0.328 0.000 0.627 40 A CB -1.195 17.621 19.000 -0.306 0.000 0.818 40 A HN 0.581 nan 8.150 nan 0.000 0.445 41 A N -0.547 122.154 122.820 -0.199 0.000 1.902 41 A HA -0.151 4.157 4.320 -0.021 0.000 0.217 41 A C 1.975 179.486 177.584 -0.122 0.000 1.181 41 A CA 1.692 53.690 52.037 -0.065 0.000 0.623 41 A CB -0.409 18.636 19.000 0.075 0.000 0.818 41 A HN 0.478 nan 8.150 nan 0.000 0.443 42 E N -0.028 120.113 120.200 -0.099 0.000 2.072 42 E HA -0.135 4.203 4.350 -0.021 0.000 0.191 42 E C 2.010 178.601 176.600 -0.016 0.000 0.985 42 E CA 1.160 57.548 56.400 -0.020 0.000 0.801 42 E CB -0.405 29.299 29.700 0.007 0.000 0.750 42 E HN 0.742 nan 8.360 nan 0.000 0.452 43 I N 1.240 121.731 120.570 -0.131 0.000 2.179 43 I HA -0.251 3.907 4.170 -0.021 0.000 0.242 43 I C 2.562 178.460 176.117 -0.365 0.000 1.088 43 I CA 1.181 62.395 61.300 -0.144 0.000 1.357 43 I CB -0.413 37.515 38.000 -0.121 0.000 1.051 43 I HN -0.016 nan 8.210 nan 0.000 0.409 44 A N 1.098 123.520 122.820 -0.663 0.000 1.902 44 A HA -0.259 4.049 4.320 -0.021 0.000 0.217 44 A C 2.616 179.785 177.584 -0.691 0.000 1.181 44 A CA 2.619 53.900 52.037 -1.260 0.000 0.623 44 A CB -0.934 17.524 19.000 -0.903 0.000 0.818 44 A HN 0.389 nan 8.150 nan 0.000 0.443 45 K N -0.884 119.293 120.400 -0.372 0.000 2.026 45 K HA -0.179 4.128 4.320 -0.021 0.000 0.208 45 K C 1.904 178.311 176.600 -0.322 0.000 1.048 45 K CA 1.700 57.807 56.287 -0.300 0.000 0.929 45 K CB -1.221 31.106 32.500 -0.288 0.000 0.713 45 K HN 0.782 nan 8.250 nan 0.000 0.439 46 H N -1.202 117.766 119.070 -0.170 0.000 2.524 46 H HA 0.052 4.596 4.556 -0.020 0.000 0.282 46 H C 1.668 176.942 175.328 -0.090 0.000 1.016 46 H CA 1.234 57.219 56.048 -0.105 0.000 1.270 46 H CB -0.032 29.683 29.762 -0.079 0.000 1.394 46 H HN 0.535 nan 8.280 nan 0.000 0.568 47 C N -0.607 118.653 119.300 -0.068 0.000 2.912 47 C HA 0.299 4.746 4.460 -0.021 0.000 0.274 47 C C 1.606 176.609 174.990 0.021 0.000 1.248 47 C CA 0.477 59.505 59.018 0.016 0.000 1.694 47 C CB -0.158 27.666 27.740 0.139 0.000 2.024 47 C HN 0.756 nan 8.230 nan 0.000 0.605 48 G N 1.938 110.671 108.800 -0.110 0.000 2.256 48 G HA2 -0.218 3.729 3.960 -0.021 0.000 0.272 48 G HA3 -0.218 3.729 3.960 -0.021 0.000 0.272 48 G C -0.344 174.601 174.900 0.074 0.000 1.076 48 G CA 0.521 45.600 45.100 -0.036 0.000 0.882 48 G HN 0.763 nan 8.290 nan 0.000 0.497 49 F N -1.642 118.335 119.950 0.045 0.000 2.588 49 F HA 0.900 5.414 4.527 -0.022 0.000 0.314 49 F C -0.319 175.563 175.800 0.136 0.000 1.069 49 F CA -1.835 56.206 58.000 0.068 0.000 0.931 49 F CB 1.283 40.315 39.000 0.054 0.000 1.260 49 F HN 0.215 nan 8.300 nan 0.000 0.465 50 K N 1.945 122.603 120.400 0.430 0.000 2.118 50 K HA 0.726 5.033 4.320 -0.021 0.000 0.267 50 K C -1.630 175.260 176.600 0.483 0.000 0.991 50 K CA -0.192 56.285 56.287 0.316 0.000 0.916 50 K CB 0.916 33.494 32.500 0.130 0.000 1.041 50 K HN 0.947 nan 8.250 nan 0.000 0.455 51 Y N -0.929 119.498 120.300 0.211 0.000 2.625 51 Y HA 0.629 5.167 4.550 -0.020 0.000 0.338 51 Y C -0.894 175.067 175.900 0.101 0.000 1.123 51 Y CA -1.390 56.820 58.100 0.184 0.000 1.046 51 Y CB 1.502 40.143 38.460 0.303 0.000 1.299 51 Y HN 0.640 nan 8.280 nan 0.000 0.464 52 K N 2.749 123.232 120.400 0.138 0.000 2.463 52 K HA 0.551 4.859 4.320 -0.021 0.000 0.255 52 K C -1.824 174.864 176.600 0.147 0.000 0.942 52 K CA -0.563 55.756 56.287 0.054 0.000 0.814 52 K CB 1.188 33.709 32.500 0.035 0.000 1.122 52 K HN 0.899 nan 8.250 nan 0.000 0.425 53 L N 3.771 125.087 121.223 0.154 0.000 2.331 53 L HA 0.323 4.651 4.340 -0.021 0.000 0.278 53 L C 0.288 177.166 176.870 0.013 0.000 1.106 53 L CA -0.167 54.730 54.840 0.095 0.000 0.824 53 L CB 1.243 43.348 42.059 0.077 0.000 1.142 53 L HN 0.799 nan 8.230 nan 0.000 0.443 54 T N 0.473 114.986 114.554 -0.068 0.000 2.909 54 T HA 0.578 4.916 4.350 -0.021 0.000 0.299 54 T C -0.542 174.069 174.700 -0.149 0.000 1.073 54 T CA -0.859 61.202 62.100 -0.066 0.000 0.999 54 T CB 1.865 70.723 68.868 -0.017 0.000 1.098 54 T HN 0.146 nan 8.240 nan 0.000 0.477 55 I N 2.894 123.388 120.570 -0.127 0.000 2.342 55 I HA 0.264 4.422 4.170 -0.021 0.000 0.291 55 I C 1.017 177.084 176.117 -0.083 0.000 1.010 55 I CA -1.159 60.057 61.300 -0.139 0.000 1.308 55 I CB 1.236 39.177 38.000 -0.099 0.000 1.400 55 I HN 0.721 nan 8.210 nan 0.000 0.488 56 V N 7.831 127.685 119.914 -0.101 0.000 2.625 56 V HA -0.031 4.076 4.120 -0.021 0.000 0.305 56 V C 1.676 177.744 176.094 -0.044 0.000 1.055 56 V CA 1.064 63.320 62.300 -0.072 0.000 1.209 56 V CB 0.820 32.583 31.823 -0.100 0.000 0.877 56 V HN 1.049 nan 8.190 nan 0.000 0.489 57 G N 5.211 113.999 108.800 -0.019 0.000 2.513 57 G HA2 -0.285 3.663 3.960 -0.021 0.000 0.219 57 G HA3 -0.285 3.663 3.960 -0.021 0.000 0.219 57 G C 0.875 175.773 174.900 -0.003 0.000 1.160 57 G CA 1.033 46.130 45.100 -0.005 0.000 0.767 57 G HN 1.045 nan 8.290 nan 0.000 0.571 58 D N -0.814 119.587 120.400 0.000 0.000 2.339 58 D HA 0.244 4.871 4.640 -0.021 0.000 0.217 58 D C 1.669 177.967 176.300 -0.002 0.000 1.050 58 D CA 0.474 54.478 54.000 0.007 0.000 0.856 58 D CB -0.641 40.173 40.800 0.023 0.000 0.922 58 D HN 0.540 nan 8.370 nan 0.000 0.518 59 G N 0.347 109.129 108.800 -0.029 0.000 2.203 59 G HA2 -0.291 3.656 3.960 -0.021 0.000 0.263 59 G HA3 -0.291 3.656 3.960 -0.021 0.000 0.263 59 G C 0.102 174.962 174.900 -0.066 0.000 1.012 59 G CA 0.382 45.449 45.100 -0.056 0.000 0.749 59 G HN 0.357 nan 8.290 nan 0.000 0.512 60 K N -1.467 118.905 120.400 -0.047 0.000 2.221 60 K HA 0.591 4.899 4.320 -0.021 0.000 0.243 60 K C 0.766 177.333 176.600 -0.054 0.000 0.968 60 K CA -0.988 55.303 56.287 0.008 0.000 0.846 60 K CB 0.951 33.499 32.500 0.081 0.000 1.141 60 K HN 0.048 nan 8.250 nan 0.000 0.434 61 Y N 0.189 120.517 120.300 0.046 0.000 2.153 61 Y HA 0.099 4.637 4.550 -0.020 0.000 0.289 61 Y C 1.207 177.158 175.900 0.085 0.000 1.119 61 Y CA 1.333 59.459 58.100 0.044 0.000 1.116 61 Y CB 0.426 38.909 38.460 0.039 0.000 1.004 61 Y HN 0.782 nan 8.280 nan 0.000 0.501 62 G N -0.670 108.309 108.800 0.298 0.000 1.873 62 G HA2 0.489 4.436 3.960 -0.021 0.000 0.199 62 G HA3 0.489 4.436 3.960 -0.021 0.000 0.199 62 G C -1.709 173.424 174.900 0.388 0.000 1.821 62 G CA -0.335 44.955 45.100 0.315 0.000 0.955 62 G HN 0.403 nan 8.290 nan 0.000 0.616 63 A N 2.423 125.434 122.820 0.319 0.000 2.498 63 A HA 0.950 5.257 4.320 -0.021 0.000 0.298 63 A C -0.226 177.236 177.584 -0.203 0.000 1.075 63 A CA -0.906 51.197 52.037 0.111 0.000 0.714 63 A CB 1.843 20.865 19.000 0.036 0.000 1.299 63 A HN 0.984 nan 8.150 nan 0.000 0.407 64 R N 1.619 121.689 120.500 -0.717 0.000 2.255 64 R HA 0.235 4.563 4.340 -0.021 0.000 0.326 64 R C -1.103 174.912 176.300 -0.476 0.000 0.986 64 R CA -0.473 55.008 56.100 -1.031 0.000 0.847 64 R CB 0.783 30.023 30.300 -1.766 0.000 1.111 64 R HN 0.848 nan 8.270 nan 0.000 0.452 65 D N 3.696 123.909 120.400 -0.310 0.000 2.401 65 D HA 0.006 4.634 4.640 -0.021 0.000 0.254 65 D C 0.760 176.959 176.300 -0.168 0.000 1.192 65 D CA 0.231 54.126 54.000 -0.175 0.000 0.885 65 D CB 1.535 42.273 40.800 -0.105 0.000 1.147 65 D HN 0.716 nan 8.370 nan 0.000 0.478 66 A N 4.629 127.372 122.820 -0.129 0.000 2.024 66 A HA -0.188 4.120 4.320 -0.021 0.000 0.220 66 A C 1.612 179.154 177.584 -0.070 0.000 1.164 66 A CA 1.282 53.259 52.037 -0.100 0.000 0.643 66 A CB 0.045 19.003 19.000 -0.071 0.000 0.806 66 A HN 0.646 nan 8.150 nan 0.000 0.451 67 D N -0.890 119.475 120.400 -0.059 0.000 2.202 67 D HA -0.075 4.552 4.640 -0.021 0.000 0.214 67 D C 2.233 178.510 176.300 -0.038 0.000 0.967 67 D CA 2.073 56.049 54.000 -0.040 0.000 0.871 67 D CB -0.699 40.082 40.800 -0.031 0.000 1.020 67 D HN 0.585 nan 8.370 nan 0.000 0.474 68 T N -1.271 113.256 114.554 -0.044 0.000 3.067 68 T HA 0.033 4.370 4.350 -0.021 0.000 0.261 68 T C 0.949 175.629 174.700 -0.032 0.000 1.110 68 T CA 0.345 62.425 62.100 -0.034 0.000 1.113 68 T CB 0.066 68.915 68.868 -0.033 0.000 0.917 68 T HN 0.122 nan 8.240 nan 0.000 0.499 69 K N 0.254 120.613 120.400 -0.068 0.000 3.341 69 K HA -0.129 4.179 4.320 -0.021 0.000 0.305 69 K C -0.354 176.207 176.600 -0.065 0.000 1.270 69 K CA 0.599 56.833 56.287 -0.088 0.000 0.897 69 K CB -2.187 30.302 32.500 -0.018 0.000 1.264 69 K HN 0.536 nan 8.250 nan 0.000 0.468 70 I N 0.656 121.200 120.570 -0.043 0.000 2.396 70 I HA 0.164 4.321 4.170 -0.021 0.000 0.292 70 I C 0.474 176.619 176.117 0.046 0.000 0.999 70 I CA -0.492 60.864 61.300 0.094 0.000 1.310 70 I CB 0.470 38.497 38.000 0.044 0.000 1.404 70 I HN 0.001 nan 8.210 nan 0.000 0.496 71 W N 6.098 127.564 121.300 0.276 0.000 2.351 71 W HA 0.227 4.874 4.660 -0.022 0.000 0.311 71 W C 0.410 177.053 176.519 0.206 0.000 1.168 71 W CA -0.179 57.270 57.345 0.174 0.000 1.200 71 W CB 0.713 30.206 29.460 0.054 0.000 1.221 71 W HN 0.514 nan 8.180 nan 0.000 0.519 72 N N 1.624 120.528 118.700 0.339 0.000 2.725 72 N HA 0.780 5.507 4.740 -0.021 0.000 0.312 72 N C 0.640 176.280 175.510 0.217 0.000 1.295 72 N CA 0.082 53.270 53.050 0.230 0.000 0.914 72 N CB -0.105 38.461 38.487 0.132 0.000 1.177 72 N HN 0.681 nan 8.380 nan 0.000 0.601 73 G N -0.674 108.206 108.800 0.135 0.000 2.601 73 G HA2 -0.320 3.628 3.960 -0.021 0.000 0.261 73 G HA3 -0.320 3.628 3.960 -0.021 0.000 0.261 73 G C 0.681 175.615 174.900 0.057 0.000 1.289 73 G CA 0.613 45.764 45.100 0.084 0.000 0.920 73 G HN 0.673 nan 8.290 nan 0.000 0.571 74 M N -0.630 118.974 119.600 0.008 0.000 2.159 74 M HA -0.093 4.375 4.480 -0.021 0.000 0.263 74 M C 2.793 179.072 176.300 -0.035 0.000 1.063 74 M CA 1.950 57.232 55.300 -0.029 0.000 1.110 74 M CB -0.524 32.039 32.600 -0.062 0.000 1.374 74 M HN 0.372 nan 8.290 nan 0.000 0.411 75 V N 0.287 120.198 119.914 -0.006 0.000 2.295 75 V HA -0.210 3.898 4.120 -0.021 0.000 0.246 75 V C 2.586 178.595 176.094 -0.141 0.000 1.049 75 V CA 2.228 64.456 62.300 -0.120 0.000 1.024 75 V CB -1.663 30.107 31.823 -0.090 0.000 0.648 75 V HN 0.629 nan 8.190 nan 0.000 0.447 76 G N -0.557 108.281 108.800 0.063 0.000 2.418 76 G HA2 -0.228 3.720 3.960 -0.021 0.000 0.217 76 G HA3 -0.228 3.720 3.960 -0.021 0.000 0.217 76 G C 1.444 176.400 174.900 0.094 0.000 1.158 76 G CA 0.815 46.005 45.100 0.151 0.000 0.771 76 G HN 0.580 nan 8.290 nan 0.000 0.545 77 E N 0.053 120.289 120.200 0.062 0.000 2.153 77 E HA -0.057 4.281 4.350 -0.021 0.000 0.194 77 E C 2.544 179.120 176.600 -0.040 0.000 0.988 77 E CA 0.513 56.936 56.400 0.040 0.000 0.811 77 E CB -0.147 29.557 29.700 0.007 0.000 0.746 77 E HN 0.429 nan 8.360 nan 0.000 0.466 78 L N 0.311 121.459 121.223 -0.124 0.000 2.044 78 L HA -0.127 4.200 4.340 -0.021 0.000 0.205 78 L C 2.520 179.244 176.870 -0.245 0.000 1.075 78 L CA 0.549 55.280 54.840 -0.182 0.000 0.747 78 L CB -0.420 41.496 42.059 -0.237 0.000 0.903 78 L HN 0.002 nan 8.230 nan 0.000 0.435 79 V N -0.831 118.853 119.914 -0.383 0.000 2.332 79 V HA -0.304 3.803 4.120 -0.021 0.000 0.248 79 V C 1.845 177.615 176.094 -0.541 0.000 1.055 79 V CA 1.836 63.795 62.300 -0.568 0.000 1.038 79 V CB -0.641 30.656 31.823 -0.877 0.000 0.651 79 V HN 0.375 nan 8.190 nan 0.000 0.450 80 Y N 0.086 120.362 120.300 -0.039 0.000 2.461 80 Y HA 0.460 4.997 4.550 -0.021 0.000 0.277 80 Y C 1.832 177.715 175.900 -0.028 0.000 1.182 80 Y CA 0.043 58.133 58.100 -0.016 0.000 1.276 80 Y CB -0.245 38.221 38.460 0.010 0.000 1.087 80 Y HN 0.304 nan 8.280 nan 0.000 0.519 81 G N 0.124 108.936 108.800 0.019 0.000 2.143 81 G HA2 -0.297 3.651 3.960 -0.021 0.000 0.248 81 G HA3 -0.297 3.651 3.960 -0.021 0.000 0.248 81 G C 1.286 176.193 174.900 0.012 0.000 0.991 81 G CA 0.446 45.546 45.100 0.000 0.000 0.689 81 G HN 0.234 nan 8.290 nan 0.000 0.522 82 K N -0.297 120.121 120.400 0.030 0.000 2.305 82 K HA 0.498 4.805 4.320 -0.021 0.000 0.199 82 K C 1.204 177.800 176.600 -0.007 0.000 1.047 82 K CA 1.271 57.571 56.287 0.022 0.000 0.976 82 K CB 0.249 32.776 32.500 0.045 0.000 0.765 82 K HN 1.175 nan 8.250 nan 0.000 0.474 83 A N 0.636 123.438 122.820 -0.030 0.000 2.556 83 A HA 0.446 4.754 4.320 -0.021 0.000 0.294 83 A C -0.489 177.047 177.584 -0.079 0.000 1.091 83 A CA -0.661 51.346 52.037 -0.050 0.000 0.704 83 A CB 1.226 20.194 19.000 -0.054 0.000 1.300 83 A HN -0.062 nan 8.150 nan 0.000 0.406 84 D N -0.047 120.296 120.400 -0.095 0.000 2.355 84 D HA 0.218 4.845 4.640 -0.021 0.000 0.206 84 D C 0.040 176.249 176.300 -0.151 0.000 1.010 84 D CA 1.075 54.997 54.000 -0.130 0.000 0.875 84 D CB 0.851 41.557 40.800 -0.157 0.000 0.966 84 D HN 0.472 nan 8.370 nan 0.000 0.512 85 I N -0.226 120.264 120.570 -0.133 0.000 2.828 85 I HA 0.426 4.583 4.170 -0.021 0.000 0.295 85 I C -2.067 173.993 176.117 -0.094 0.000 1.459 85 I CA -0.800 60.425 61.300 -0.125 0.000 1.015 85 I CB 2.137 40.054 38.000 -0.138 0.000 1.345 85 I HN -0.204 nan 8.210 nan 0.000 0.449 86 A N 7.768 130.538 122.820 -0.084 0.000 2.318 86 A HA 0.804 5.112 4.320 -0.021 0.000 0.317 86 A C -1.097 176.475 177.584 -0.019 0.000 1.159 86 A CA -0.418 51.583 52.037 -0.061 0.000 0.799 86 A CB 0.762 19.723 19.000 -0.066 0.000 1.194 86 A HN 0.560 nan 8.150 nan 0.000 0.479 87 I N 2.555 123.103 120.570 -0.037 0.000 2.495 87 I HA 0.599 4.756 4.170 -0.021 0.000 0.277 87 I C 0.207 176.303 176.117 -0.035 0.000 1.045 87 I CA 0.087 61.363 61.300 -0.041 0.000 1.135 87 I CB 1.195 39.134 38.000 -0.103 0.000 1.241 87 I HN 0.818 nan 8.210 nan 0.000 0.469 88 A N 7.522 130.367 122.820 0.042 0.000 2.511 88 A HA 0.712 5.020 4.320 -0.021 0.000 0.293 88 A C -2.806 174.751 177.584 -0.046 0.000 1.098 88 A CA -0.883 51.138 52.037 -0.026 0.000 0.643 88 A CB 1.259 20.192 19.000 -0.113 0.000 1.302 88 A HN 0.322 nan 8.150 nan 0.000 0.446 89 P HA 0.285 nan 4.420 nan 0.000 0.226 89 P C -0.844 175.985 177.300 -0.784 0.000 1.783 89 P CA 0.186 62.508 63.100 -1.296 0.000 0.980 89 P CB -0.400 30.217 31.700 -1.806 0.000 1.967 90 L N 2.080 123.161 121.223 -0.237 0.000 2.257 90 L HA 0.322 4.649 4.340 -0.021 0.000 0.290 90 L C 0.105 177.061 176.870 0.145 0.000 1.044 90 L CA 0.079 54.985 54.840 0.110 0.000 0.810 90 L CB 0.776 42.995 42.059 0.266 0.000 1.193 90 L HN -0.045 nan 8.230 nan 0.000 0.425 91 T N 6.331 120.954 114.554 0.116 0.000 2.888 91 T HA 0.299 4.636 4.350 -0.021 0.000 0.301 91 T C 0.539 175.089 174.700 -0.251 0.000 1.001 91 T CA 0.089 62.199 62.100 0.016 0.000 1.147 91 T CB 0.017 68.870 68.868 -0.025 0.000 0.931 91 T HN 0.404 nan 8.240 nan 0.000 0.541 92 I N 4.477 124.731 120.570 -0.526 0.000 2.436 92 I HA 0.208 4.365 4.170 -0.021 0.000 0.289 92 I C 1.117 176.954 176.117 -0.467 0.000 1.083 92 I CA -0.084 60.615 61.300 -1.002 0.000 1.372 92 I CB 0.128 37.623 38.000 -0.840 0.000 1.408 92 I HN 0.713 nan 8.210 nan 0.000 0.516 93 T N 2.762 117.136 114.554 -0.300 0.000 2.906 93 T HA 0.336 4.673 4.350 -0.021 0.000 0.295 93 T C 0.506 175.212 174.700 0.010 0.000 1.075 93 T CA -0.898 61.152 62.100 -0.083 0.000 1.005 93 T CB 1.901 70.772 68.868 0.005 0.000 1.136 93 T HN 0.372 nan 8.240 nan 0.000 0.498 94 L N 2.614 123.847 121.223 0.017 0.000 1.989 94 L HA -0.031 4.296 4.340 -0.021 0.000 0.211 94 L C 2.690 179.618 176.870 0.095 0.000 1.071 94 L CA 2.646 57.513 54.840 0.045 0.000 0.749 94 L CB -1.024 41.050 42.059 0.025 0.000 0.890 94 L HN 0.792 nan 8.230 nan 0.000 0.431 95 V N -2.207 117.782 119.914 0.124 0.000 2.469 95 V HA -0.245 3.862 4.120 -0.021 0.000 0.251 95 V C 2.572 178.817 176.094 0.251 0.000 1.064 95 V CA 2.017 64.442 62.300 0.208 0.000 1.066 95 V CB -1.065 30.903 31.823 0.243 0.000 0.667 95 V HN 0.502 nan 8.190 nan 0.000 0.461 96 R N 0.300 120.930 120.500 0.217 0.000 2.093 96 R HA -0.044 4.284 4.340 -0.021 0.000 0.224 96 R C 2.407 178.753 176.300 0.076 0.000 1.101 96 R CA 1.409 57.571 56.100 0.104 0.000 0.979 96 R CB -0.352 30.136 30.300 0.313 0.000 0.877 96 R HN 0.604 nan 8.270 nan 0.000 0.441 97 E N 1.254 121.596 120.200 0.236 0.000 2.265 97 E HA -0.185 4.152 4.350 -0.021 0.000 0.196 97 E C 1.136 177.763 176.600 0.045 0.000 0.996 97 E CA 1.208 57.727 56.400 0.197 0.000 0.832 97 E CB 0.140 29.955 29.700 0.192 0.000 0.756 97 E HN 0.332 nan 8.360 nan 0.000 0.491 98 E N -0.971 119.247 120.200 0.031 0.000 2.285 98 E HA -0.083 4.254 4.350 -0.021 0.000 0.194 98 E C 1.694 178.261 176.600 -0.055 0.000 0.997 98 E CA 1.080 57.487 56.400 0.012 0.000 0.845 98 E CB 0.434 30.173 29.700 0.064 0.000 0.782 98 E HN 0.369 nan 8.360 nan 0.000 0.491 99 V N -1.680 118.134 119.914 -0.166 0.000 3.572 99 V HA 0.282 4.389 4.120 -0.021 0.000 0.260 99 V C 0.684 176.560 176.094 -0.362 0.000 1.324 99 V CA -0.321 61.801 62.300 -0.297 0.000 1.068 99 V CB -0.212 31.284 31.823 -0.545 0.000 0.837 99 V HN 0.110 nan 8.190 nan 0.000 0.450 100 I N -2.716 117.633 120.570 -0.369 0.000 3.174 100 I HA 0.739 4.896 4.170 -0.021 0.000 0.313 100 I C -1.533 174.374 176.117 -0.350 0.000 1.155 100 I CA -0.843 60.215 61.300 -0.402 0.000 0.977 100 I CB 2.156 39.823 38.000 -0.554 0.000 1.248 100 I HN -0.197 nan 8.210 nan 0.000 0.453 101 D N 1.779 121.981 120.400 -0.331 0.000 2.181 101 D HA 0.552 5.180 4.640 -0.021 0.000 0.248 101 D C -1.319 174.803 176.300 -0.296 0.000 1.020 101 D CA 0.248 54.123 54.000 -0.208 0.000 0.891 101 D CB 1.975 42.706 40.800 -0.115 0.000 1.187 101 D HN 0.280 nan 8.370 nan 0.000 0.443 102 F N 0.407 120.341 119.950 -0.027 0.000 2.532 102 F HA 0.234 4.750 4.527 -0.018 0.000 0.321 102 F C 1.031 176.842 175.800 0.018 0.000 1.089 102 F CA -0.795 57.205 58.000 0.000 0.000 0.926 102 F CB 1.582 40.581 39.000 -0.002 0.000 1.168 102 F HN 0.138 nan 8.300 nan 0.000 0.459 103 S N 2.261 118.127 115.700 0.277 0.000 2.634 103 S HA 0.414 4.871 4.470 -0.021 0.000 0.261 103 S C -0.046 174.653 174.600 0.166 0.000 1.271 103 S CA -1.012 57.298 58.200 0.184 0.000 0.985 103 S CB 0.625 63.939 63.200 0.190 0.000 0.968 103 S HN 0.389 nan 8.310 nan 0.000 0.568 104 K N 1.873 122.340 120.400 0.112 0.000 2.336 104 K HA 0.260 4.567 4.320 -0.021 0.000 0.262 104 K C -2.300 174.350 176.600 0.083 0.000 0.992 104 K CA -1.761 54.567 56.287 0.068 0.000 0.927 104 K CB -0.415 32.115 32.500 0.050 0.000 0.956 104 K HN 0.548 nan 8.250 nan 0.000 0.495 105 P HA -0.023 nan 4.420 nan 0.000 0.268 105 P C 0.111 177.436 177.300 0.040 0.000 1.205 105 P CA 0.132 63.199 63.100 -0.055 0.000 0.771 105 P CB 0.151 31.755 31.700 -0.159 0.000 0.858 106 F N 0.946 120.951 119.950 0.092 0.000 2.721 106 F HA 0.514 5.029 4.527 -0.020 0.000 0.301 106 F C 0.540 176.416 175.800 0.126 0.000 1.096 106 F CA -0.435 57.640 58.000 0.125 0.000 1.308 106 F CB 0.220 39.333 39.000 0.189 0.000 1.086 106 F HN 0.118 nan 8.300 nan 0.000 0.587 107 M N 0.548 119.988 119.600 -0.268 0.000 2.365 107 M HA 0.472 4.939 4.480 -0.021 0.000 0.287 107 M C -1.497 174.569 176.300 -0.390 0.000 1.154 107 M CA -0.317 54.848 55.300 -0.224 0.000 0.941 107 M CB 2.125 34.636 32.600 -0.148 0.000 1.704 107 M HN -0.093 nan 8.290 nan 0.000 0.479 108 S N 4.803 120.319 115.700 -0.306 0.000 2.617 108 S HA 0.909 5.367 4.470 -0.021 0.000 0.283 108 S C -1.034 173.339 174.600 -0.378 0.000 1.189 108 S CA -0.779 57.227 58.200 -0.324 0.000 1.036 108 S CB 1.531 64.607 63.200 -0.207 0.000 1.014 108 S HN 0.602 nan 8.310 nan 0.000 0.522 109 L N -0.927 120.062 121.223 -0.390 0.000 3.041 109 L HA 1.002 5.330 4.340 -0.021 0.000 0.278 109 L C -0.621 176.071 176.870 -0.298 0.000 1.051 109 L CA -0.699 53.931 54.840 -0.350 0.000 0.957 109 L CB 0.942 42.707 42.059 -0.490 0.000 1.538 109 L HN 0.806 nan 8.230 nan 0.000 0.393 110 G N 0.017 108.666 108.800 -0.252 0.000 2.673 110 G HA2 0.594 4.541 3.960 -0.021 0.000 0.292 110 G HA3 0.594 4.541 3.960 -0.021 0.000 0.292 110 G C -1.313 173.430 174.900 -0.263 0.000 1.450 110 G CA -0.795 44.143 45.100 -0.270 0.000 0.837 110 G HN 0.686 nan 8.290 nan 0.000 0.505 111 I N 1.542 121.887 120.570 -0.375 0.000 2.692 111 I HA 0.341 4.498 4.170 -0.021 0.000 0.284 111 I C 0.952 176.936 176.117 -0.223 0.000 1.159 111 I CA 0.411 61.507 61.300 -0.340 0.000 1.423 111 I CB 1.168 38.822 38.000 -0.576 0.000 1.380 111 I HN 0.625 nan 8.210 nan 0.000 0.580 112 S N 6.089 121.712 115.700 -0.129 0.000 2.685 112 S HA 0.710 5.167 4.470 -0.021 0.000 0.282 112 S C -0.795 173.781 174.600 -0.040 0.000 1.159 112 S CA -0.975 57.185 58.200 -0.067 0.000 0.833 112 S CB 1.720 64.900 63.200 -0.033 0.000 1.151 112 S HN 0.397 nan 8.310 nan 0.000 0.485 113 I N 1.491 122.053 120.570 -0.013 0.000 2.404 113 I HA 0.430 4.588 4.170 -0.021 0.000 0.293 113 I C -0.371 175.760 176.117 0.023 0.000 0.992 113 I CA -0.528 60.767 61.300 -0.008 0.000 1.149 113 I CB 1.765 39.756 38.000 -0.015 0.000 1.315 113 I HN 0.647 nan 8.210 nan 0.000 0.446 114 M N 8.486 128.117 119.600 0.051 0.000 2.227 114 M HA 0.636 5.103 4.480 -0.021 0.000 0.335 114 M C -1.231 175.123 176.300 0.090 0.000 1.053 114 M CA -0.534 54.826 55.300 0.101 0.000 0.973 114 M CB 1.499 34.213 32.600 0.189 0.000 1.623 114 M HN 0.624 nan 8.290 nan 0.000 0.434 115 I N 0.980 121.592 120.570 0.072 0.000 3.002 115 I HA 0.660 4.817 4.170 -0.021 0.000 0.310 115 I C -1.086 175.071 176.117 0.068 0.000 1.087 115 I CA -1.195 60.140 61.300 0.060 0.000 1.017 115 I CB 1.867 39.886 38.000 0.032 0.000 1.226 115 I HN 0.613 nan 8.210 nan 0.000 0.443 116 K N 3.028 123.469 120.400 0.068 0.000 2.298 116 K HA 0.264 4.572 4.320 -0.021 0.000 0.280 116 K C -0.481 176.146 176.600 0.045 0.000 1.032 116 K CA -0.098 56.225 56.287 0.061 0.000 0.958 116 K CB 0.733 33.272 32.500 0.065 0.000 0.978 116 K HN 0.565 nan 8.250 nan 0.000 0.472 117 K N 2.415 122.838 120.400 0.039 0.000 2.530 117 K HA 0.018 4.326 4.320 -0.021 0.000 0.280 117 K C 0.770 177.386 176.600 0.026 0.000 1.004 117 K CA 1.302 57.607 56.287 0.030 0.000 1.071 117 K CB 0.102 32.617 32.500 0.026 0.000 0.876 117 K HN 0.937 nan 8.250 nan 0.000 0.487 118 G N 2.152 110.965 108.800 0.021 0.000 2.213 118 G HA2 -0.247 3.700 3.960 -0.021 0.000 0.236 118 G HA3 -0.247 3.700 3.960 -0.021 0.000 0.236 118 G C 0.231 175.141 174.900 0.017 0.000 0.991 118 G CA -0.017 45.094 45.100 0.018 0.000 0.629 118 G HN 0.582 nan 8.290 nan 0.000 0.517 119 T N 4.207 118.773 114.554 0.020 0.000 2.867 119 T HA 0.427 4.765 4.350 -0.021 0.000 0.297 119 T C -1.448 173.256 174.700 0.007 0.000 0.989 119 T CA 0.380 62.490 62.100 0.017 0.000 1.159 119 T CB 1.489 70.370 68.868 0.021 0.000 0.928 119 T HN 0.246 nan 8.240 nan 0.000 0.538 120 P HA 0.250 nan 4.420 nan 0.000 0.231 120 P C -0.866 176.427 177.300 -0.013 0.000 1.756 120 P CA -0.027 63.071 63.100 -0.003 0.000 0.990 120 P CB -0.255 31.443 31.700 -0.002 0.000 1.973 121 I N 1.075 121.635 120.570 -0.016 0.000 2.569 121 I HA 0.240 4.398 4.170 -0.021 0.000 0.290 121 I C 0.896 176.999 176.117 -0.022 0.000 1.088 121 I CA -0.584 60.698 61.300 -0.030 0.000 1.047 121 I CB 2.462 40.434 38.000 -0.048 0.000 1.237 121 I HN 0.051 nan 8.210 nan 0.000 0.421 122 E N 2.554 122.740 120.200 -0.023 0.000 2.541 122 E HA 0.128 4.466 4.350 -0.021 0.000 0.219 122 E C 0.013 176.606 176.600 -0.011 0.000 0.922 122 E CA 0.097 56.489 56.400 -0.013 0.000 1.095 122 E CB 1.184 30.878 29.700 -0.009 0.000 1.112 122 E HN 0.721 nan 8.360 nan 0.000 0.516 123 S N -1.414 114.274 115.700 -0.020 0.000 2.643 123 S HA 0.593 5.050 4.470 -0.021 0.000 0.270 123 S C 0.653 175.243 174.600 -0.016 0.000 1.166 123 S CA -0.330 57.868 58.200 -0.004 0.000 0.815 123 S CB 1.236 64.439 63.200 0.005 0.000 1.139 123 S HN -0.035 nan 8.310 nan 0.000 0.472 124 A N 0.520 123.366 122.820 0.044 0.000 1.930 124 A HA -0.015 4.293 4.320 -0.021 0.000 0.217 124 A C 1.949 179.542 177.584 0.015 0.000 1.175 124 A CA 1.812 53.896 52.037 0.078 0.000 0.627 124 A CB -1.176 18.029 19.000 0.340 0.000 0.815 124 A HN 0.962 nan 8.150 nan 0.000 0.443 125 E N -0.056 120.150 120.200 0.010 0.000 2.058 125 E HA -0.266 4.072 4.350 -0.021 0.000 0.194 125 E C 1.291 177.864 176.600 -0.045 0.000 0.997 125 E CA 1.496 57.882 56.400 -0.023 0.000 0.801 125 E CB -0.170 29.513 29.700 -0.028 0.000 0.746 125 E HN 0.519 nan 8.360 nan 0.000 0.450 126 D N 0.590 120.959 120.400 -0.053 0.000 2.104 126 D HA -0.182 4.446 4.640 -0.021 0.000 0.194 126 D C 2.129 178.364 176.300 -0.109 0.000 0.994 126 D CA 0.961 54.922 54.000 -0.065 0.000 0.830 126 D CB -0.315 40.450 40.800 -0.058 0.000 0.959 126 D HN 0.254 nan 8.370 nan 0.000 0.452 127 L N 0.856 121.965 121.223 -0.191 0.000 2.012 127 L HA -0.195 4.132 4.340 -0.021 0.000 0.210 127 L C 2.565 179.270 176.870 -0.275 0.000 1.073 127 L CA 1.536 56.151 54.840 -0.375 0.000 0.748 127 L CB -0.596 40.990 42.059 -0.788 0.000 0.891 127 L HN 0.099 nan 8.230 nan 0.000 0.431 128 S N -0.483 115.121 115.700 -0.160 0.000 2.419 128 S HA -0.185 4.273 4.470 -0.021 0.000 0.233 128 S C 1.733 176.330 174.600 -0.006 0.000 1.016 128 S CA 0.908 59.105 58.200 -0.005 0.000 0.974 128 S CB -0.289 62.939 63.200 0.047 0.000 0.786 128 S HN 0.404 nan 8.310 nan 0.000 0.492 129 K N 0.919 121.299 120.400 -0.034 0.000 2.444 129 K HA 0.140 4.447 4.320 -0.021 0.000 0.193 129 K C 0.328 176.909 176.600 -0.032 0.000 1.024 129 K CA 0.062 56.334 56.287 -0.025 0.000 1.077 129 K CB 0.164 32.649 32.500 -0.025 0.000 0.833 129 K HN 0.714 nan 8.250 nan 0.000 0.517 130 Q N -2.062 117.711 119.800 -0.045 0.000 2.544 130 Q HA 0.262 4.590 4.340 -0.021 0.000 0.291 130 Q C 0.248 176.203 176.000 -0.075 0.000 1.068 130 Q CA -0.866 54.909 55.803 -0.046 0.000 0.785 130 Q CB 1.469 30.184 28.738 -0.038 0.000 1.481 130 Q HN -0.134 nan 8.270 nan 0.000 0.430 131 T N -1.687 112.827 114.554 -0.067 0.000 3.016 131 T HA 0.109 4.447 4.350 -0.021 0.000 0.271 131 T C 0.806 175.478 174.700 -0.047 0.000 0.968 131 T CA 0.627 62.668 62.100 -0.099 0.000 0.891 131 T CB 0.171 69.000 68.868 -0.064 0.000 1.149 131 T HN 0.649 nan 8.240 nan 0.000 0.524 132 E N 1.328 121.517 120.200 -0.019 0.000 2.077 132 E HA 0.085 4.423 4.350 -0.021 0.000 0.193 132 E C 0.198 176.813 176.600 0.025 0.000 0.989 132 E CA 1.030 57.432 56.400 0.005 0.000 0.800 132 E CB -0.110 29.593 29.700 0.005 0.000 0.746 132 E HN 0.637 nan 8.360 nan 0.000 0.452 133 I N 1.410 121.997 120.570 0.029 0.000 2.315 133 I HA 0.328 4.486 4.170 -0.021 0.000 0.291 133 I C 0.036 176.223 176.117 0.117 0.000 1.006 133 I CA -0.782 60.559 61.300 0.069 0.000 1.265 133 I CB 1.415 39.444 38.000 0.048 0.000 1.387 133 I HN 0.092 nan 8.210 nan 0.000 0.475 134 A N 6.995 129.906 122.820 0.152 0.000 2.304 134 A HA 0.703 5.011 4.320 -0.021 0.000 0.271 134 A C -0.926 176.750 177.584 0.154 0.000 1.091 134 A CA -0.025 52.123 52.037 0.185 0.000 0.812 134 A CB 0.439 19.601 19.000 0.271 0.000 1.056 134 A HN 0.713 nan 8.150 nan 0.000 0.489 135 Y N -2.164 118.164 120.300 0.045 0.000 2.558 135 Y HA 0.733 5.272 4.550 -0.017 0.000 0.333 135 Y C -0.051 175.798 175.900 -0.086 0.000 1.125 135 Y CA -0.532 57.420 58.100 -0.247 0.000 1.039 135 Y CB 0.692 39.043 38.460 -0.181 0.000 1.331 135 Y HN 1.125 nan 8.280 nan 0.000 0.456 136 G N 0.149 108.954 108.800 0.007 0.000 2.706 136 G HA2 0.668 4.615 3.960 -0.021 0.000 0.307 136 G HA3 0.668 4.615 3.960 -0.021 0.000 0.307 136 G C -1.244 173.805 174.900 0.249 0.000 1.307 136 G CA -0.397 44.721 45.100 0.031 0.000 0.790 136 G HN 1.220 nan 8.290 nan 0.000 0.503 137 T N -2.672 112.123 114.554 0.401 0.000 2.716 137 T HA 0.655 4.992 4.350 -0.021 0.000 0.286 137 T C -0.686 174.390 174.700 0.626 0.000 1.052 137 T CA -0.656 61.700 62.100 0.427 0.000 1.024 137 T CB 1.441 70.553 68.868 0.407 0.000 1.349 137 T HN 0.867 nan 8.240 nan 0.000 0.525 138 L N 1.689 123.182 121.223 0.449 0.000 2.485 138 L HA 0.278 4.605 4.340 -0.021 0.000 0.275 138 L C 1.309 178.374 176.870 0.325 0.000 1.207 138 L CA 0.431 55.509 54.840 0.396 0.000 0.855 138 L CB 0.254 42.471 42.059 0.263 0.000 1.114 138 L HN 0.928 nan 8.230 nan 0.000 0.485 139 D N 0.679 121.239 120.400 0.267 0.000 2.351 139 D HA -0.041 4.587 4.640 -0.021 0.000 0.216 139 D C -0.198 176.104 176.300 0.004 0.000 0.968 139 D CA 1.127 55.192 54.000 0.108 0.000 0.899 139 D CB 0.232 41.107 40.800 0.124 0.000 0.907 139 D HN 0.584 nan 8.370 nan 0.000 0.514 140 S N -2.385 113.359 115.700 0.073 0.000 2.537 140 S HA 0.735 5.193 4.470 -0.021 0.000 0.271 140 S C -0.136 174.506 174.600 0.070 0.000 1.148 140 S CA -0.318 57.914 58.200 0.053 0.000 0.868 140 S CB 1.808 65.051 63.200 0.072 0.000 1.115 140 S HN 0.395 nan 8.310 nan 0.000 0.461 141 G N 1.058 109.882 108.800 0.041 0.000 2.353 141 G HA2 0.275 4.222 3.960 -0.021 0.000 0.424 141 G HA3 0.275 4.222 3.960 -0.021 0.000 0.424 141 G C 0.452 175.341 174.900 -0.019 0.000 1.320 141 G CA 0.314 45.408 45.100 -0.010 0.000 0.995 141 G HN 1.917 nan 8.290 nan 0.000 0.580 142 S N -1.356 114.309 115.700 -0.059 0.000 2.419 142 S HA -0.079 4.378 4.470 -0.021 0.000 0.233 142 S C 2.131 176.717 174.600 -0.023 0.000 1.016 142 S CA 2.578 60.754 58.200 -0.041 0.000 0.974 142 S CB -0.425 62.734 63.200 -0.067 0.000 0.786 142 S HN 0.974 nan 8.310 nan 0.000 0.492 143 T N 2.166 116.708 114.554 -0.020 0.000 2.737 143 T HA -0.009 4.329 4.350 -0.021 0.000 0.265 143 T C 1.760 176.593 174.700 0.223 0.000 1.038 143 T CA 1.500 63.627 62.100 0.044 0.000 1.144 143 T CB -0.283 68.612 68.868 0.045 0.000 0.866 143 T HN 0.543 nan 8.240 nan 0.000 0.434 144 K N 0.748 121.262 120.400 0.190 0.000 2.057 144 K HA -0.139 4.168 4.320 -0.021 0.000 0.207 144 K C 2.210 178.820 176.600 0.017 0.000 1.049 144 K CA 1.172 57.585 56.287 0.210 0.000 0.931 144 K CB 0.045 32.599 32.500 0.090 0.000 0.714 144 K HN 0.118 nan 8.250 nan 0.000 0.440 145 E N 0.190 120.366 120.200 -0.039 0.000 2.153 145 E HA -0.193 4.144 4.350 -0.021 0.000 0.194 145 E C 1.695 178.193 176.600 -0.169 0.000 0.988 145 E CA 0.820 57.137 56.400 -0.138 0.000 0.811 145 E CB -0.341 29.314 29.700 -0.074 0.000 0.746 145 E HN 0.367 nan 8.360 nan 0.000 0.466 146 F N 0.594 120.394 119.950 -0.250 0.000 2.095 146 F HA -0.234 4.284 4.527 -0.015 0.000 0.298 146 F C 1.955 177.488 175.800 -0.446 0.000 1.104 146 F CA 1.372 59.146 58.000 -0.376 0.000 1.232 146 F CB -0.320 38.370 39.000 -0.516 0.000 0.987 146 F HN -0.099 nan 8.300 nan 0.000 0.475 147 F N 0.443 120.285 119.950 -0.181 0.000 2.163 147 F HA -0.025 4.488 4.527 -0.023 0.000 0.297 147 F C 2.715 178.086 175.800 -0.715 0.000 1.094 147 F CA 1.588 59.445 58.000 -0.239 0.000 1.290 147 F CB -0.892 38.227 39.000 0.199 0.000 1.017 147 F HN -0.135 nan 8.300 nan 0.000 0.483 148 R N 0.837 120.685 120.500 -1.087 0.000 2.096 148 R HA -0.169 4.158 4.340 -0.021 0.000 0.235 148 R C 2.397 178.258 176.300 -0.731 0.000 1.127 148 R CA 1.720 56.822 56.100 -1.663 0.000 0.968 148 R CB -0.148 29.425 30.300 -1.212 0.000 0.861 148 R HN 0.271 nan 8.270 nan 0.000 0.440 149 R N 0.237 120.439 120.500 -0.495 0.000 2.265 149 R HA 0.113 4.440 4.340 -0.021 0.000 0.194 149 R C 0.991 177.117 176.300 -0.291 0.000 0.931 149 R CA 0.599 56.510 56.100 -0.314 0.000 1.032 149 R CB -0.494 29.657 30.300 -0.248 0.000 0.980 149 R HN 0.218 nan 8.270 nan 0.000 0.497 150 S N 0.901 116.357 115.700 -0.406 0.000 2.552 150 S HA 0.074 4.531 4.470 -0.021 0.000 0.289 150 S C 0.652 175.180 174.600 -0.120 0.000 1.304 150 S CA 0.324 58.314 58.200 -0.349 0.000 1.063 150 S CB 0.805 63.714 63.200 -0.484 0.000 0.848 150 S HN 0.447 nan 8.310 nan 0.000 0.499 151 K N 3.848 124.198 120.400 -0.082 0.000 2.358 151 K HA 0.313 4.620 4.320 -0.021 0.000 0.197 151 K C 0.393 176.987 176.600 -0.010 0.000 1.025 151 K CA -0.117 56.154 56.287 -0.028 0.000 1.104 151 K CB -0.195 32.286 32.500 -0.032 0.000 0.855 151 K HN 0.733 nan 8.250 nan 0.000 0.531 152 I N 1.446 122.014 120.570 -0.004 0.000 2.533 152 I HA 0.091 4.249 4.170 -0.021 0.000 0.284 152 I C 1.894 177.968 176.117 -0.070 0.000 1.109 152 I CA -0.192 61.078 61.300 -0.050 0.000 1.412 152 I CB 1.087 39.043 38.000 -0.074 0.000 1.396 152 I HN 0.174 nan 8.210 nan 0.000 0.543 153 A N 6.703 129.472 122.820 -0.085 0.000 1.873 153 A HA -0.208 4.099 4.320 -0.021 0.000 0.219 153 A C 2.177 179.734 177.584 -0.045 0.000 1.269 153 A CA 2.436 54.443 52.037 -0.051 0.000 0.671 153 A CB -0.964 18.000 19.000 -0.060 0.000 0.842 153 A HN 0.622 nan 8.150 nan 0.000 0.460 154 V N -1.046 118.765 119.914 -0.171 0.000 2.287 154 V HA -0.277 3.831 4.120 -0.021 0.000 0.248 154 V C 2.399 178.552 176.094 0.099 0.000 1.053 154 V CA 2.356 64.580 62.300 -0.126 0.000 1.027 154 V CB -1.073 30.573 31.823 -0.295 0.000 0.646 154 V HN 0.557 nan 8.190 nan 0.000 0.447 155 F N 0.290 120.364 119.950 0.207 0.000 2.259 155 F HA -0.076 4.436 4.527 -0.026 0.000 0.298 155 F C 2.354 178.374 175.800 0.366 0.000 1.088 155 F CA 1.024 59.232 58.000 0.347 0.000 1.358 155 F CB -0.968 38.114 39.000 0.136 0.000 1.040 155 F HN 0.289 nan 8.300 nan 0.000 0.505 156 D N 0.828 121.446 120.400 0.362 0.000 2.117 156 D HA -0.199 4.429 4.640 -0.021 0.000 0.198 156 D C 2.164 178.669 176.300 0.341 0.000 0.982 156 D CA 1.071 55.264 54.000 0.322 0.000 0.828 156 D CB -0.008 40.900 40.800 0.181 0.000 0.967 156 D HN 0.293 nan 8.370 nan 0.000 0.464 157 K N -0.209 120.350 120.400 0.265 0.000 2.057 157 K HA -0.110 4.197 4.320 -0.021 0.000 0.207 157 K C 2.488 179.278 176.600 0.316 0.000 1.049 157 K CA 0.898 57.323 56.287 0.230 0.000 0.931 157 K CB 0.003 32.597 32.500 0.157 0.000 0.714 157 K HN 0.138 nan 8.250 nan 0.000 0.440 158 M N -0.373 119.479 119.600 0.420 0.000 2.117 158 M HA -0.196 4.272 4.480 -0.021 0.000 0.262 158 M C 2.084 178.662 176.300 0.463 0.000 1.065 158 M CA 1.593 57.206 55.300 0.521 0.000 1.114 158 M CB -0.460 32.469 32.600 0.549 0.000 1.361 158 M HN 0.420 nan 8.290 nan 0.000 0.408 159 W N 1.158 122.640 121.300 0.304 0.000 2.358 159 W HA -0.191 4.456 4.660 -0.022 0.000 0.303 159 W C 1.673 178.285 176.519 0.155 0.000 1.208 159 W CA 1.751 59.236 57.345 0.234 0.000 1.274 159 W CB -0.345 29.285 29.460 0.284 0.000 1.138 159 W HN 0.160 nan 8.180 nan 0.000 0.515 160 T N 0.461 115.054 114.554 0.065 0.000 2.759 160 T HA -0.320 4.017 4.350 -0.021 0.000 0.269 160 T C 1.310 175.922 174.700 -0.146 0.000 1.042 160 T CA 2.089 64.131 62.100 -0.097 0.000 1.140 160 T CB -0.858 68.049 68.868 0.066 0.000 0.864 160 T HN 0.415 nan 8.240 nan 0.000 0.455 161 Y N 1.499 121.724 120.300 -0.125 0.000 2.153 161 Y HA 0.012 4.549 4.550 -0.022 0.000 0.289 161 Y C 2.271 177.987 175.900 -0.307 0.000 1.127 161 Y CA 1.104 59.097 58.100 -0.179 0.000 1.131 161 Y CB -0.518 37.859 38.460 -0.138 0.000 0.995 161 Y HN 0.078 nan 8.280 nan 0.000 0.505 162 M N 0.821 119.943 119.600 -0.797 0.000 2.108 162 M HA -0.217 4.250 4.480 -0.021 0.000 0.261 162 M C 2.272 178.146 176.300 -0.710 0.000 1.066 162 M CA 2.426 57.155 55.300 -0.953 0.000 1.107 162 M CB -0.467 31.850 32.600 -0.470 0.000 1.356 162 M HN 0.374 nan 8.290 nan 0.000 0.406 163 R N 0.323 120.403 120.500 -0.700 0.000 2.193 163 R HA -0.068 4.259 4.340 -0.021 0.000 0.229 163 R C 1.621 177.716 176.300 -0.341 0.000 1.110 163 R CA 1.789 57.541 56.100 -0.581 0.000 0.988 163 R CB -0.658 28.998 30.300 -1.073 0.000 0.871 163 R HN 0.396 nan 8.270 nan 0.000 0.458 164 S N -0.761 114.706 115.700 -0.388 0.000 2.559 164 S HA 0.444 4.901 4.470 -0.021 0.000 0.226 164 S C 0.677 175.106 174.600 -0.285 0.000 1.000 164 S CA -0.347 57.696 58.200 -0.262 0.000 0.948 164 S CB 0.611 63.693 63.200 -0.197 0.000 0.870 164 S HN 0.427 nan 8.310 nan 0.000 0.497 165 A N 1.239 123.776 122.820 -0.472 0.000 2.498 165 A HA 0.558 4.865 4.320 -0.021 0.000 0.239 165 A C 0.419 177.852 177.584 -0.253 0.000 1.068 165 A CA 0.508 52.267 52.037 -0.463 0.000 0.766 165 A CB -0.245 18.250 19.000 -0.843 0.000 1.003 165 A HN 0.888 nan 8.150 nan 0.000 0.497 166 E N 3.103 123.212 120.200 -0.151 0.000 2.263 166 E HA 0.625 4.962 4.350 -0.021 0.000 0.268 166 E C -2.053 174.511 176.600 -0.060 0.000 0.884 166 E CA -1.481 54.863 56.400 -0.093 0.000 0.766 166 E CB 0.405 nan 29.700 nan 0.000 1.196 166 E HN 0.886 nan 8.360 nan 0.000 0.416 167 P HA 0.314 nan 4.420 nan 0.000 0.274 167 P C 0.407 177.650 177.300 -0.096 0.000 1.260 167 P CA -0.359 62.703 63.100 -0.063 0.000 0.793 167 P CB 0.976 32.645 31.700 -0.053 0.000 1.048 168 S N -0.576 115.078 115.700 -0.076 0.000 2.558 168 S HA 0.013 4.470 4.470 -0.021 0.000 0.293 168 S C 1.105 175.613 174.600 -0.154 0.000 1.292 168 S CA -0.225 57.922 58.200 -0.087 0.000 1.063 168 S CB -0.211 63.009 63.200 0.034 0.000 0.831 168 S HN 0.355 nan 8.310 nan 0.000 0.499 169 V N 3.149 122.859 119.914 -0.341 0.000 3.647 169 V HA 0.457 4.564 4.120 -0.021 0.000 0.279 169 V C 0.010 175.966 176.094 -0.231 0.000 1.314 169 V CA -0.238 61.904 62.300 -0.265 0.000 1.125 169 V CB -1.083 30.515 31.823 -0.375 0.000 0.907 169 V HN 0.608 nan 8.190 nan 0.000 0.434 170 F N 1.797 121.804 119.950 0.094 0.000 2.385 170 F HA 0.710 5.224 4.527 -0.022 0.000 0.336 170 F C 0.318 176.184 175.800 0.111 0.000 1.100 170 F CA -0.872 57.215 58.000 0.146 0.000 1.116 170 F CB 1.619 40.688 39.000 0.115 0.000 1.166 170 F HN 0.044 nan 8.300 nan 0.000 0.511 171 V N -0.280 119.843 119.914 0.348 0.000 2.919 171 V HA 0.825 4.932 4.120 -0.021 0.000 0.316 171 V C 0.582 176.792 176.094 0.193 0.000 1.077 171 V CA -0.725 61.685 62.300 0.184 0.000 0.977 171 V CB 1.137 33.002 31.823 0.070 0.000 1.039 171 V HN 0.813 nan 8.190 nan 0.000 0.441 172 R N 0.980 121.554 120.500 0.123 0.000 2.119 172 R HA 0.345 4.672 4.340 -0.021 0.000 0.222 172 R C 1.185 177.568 176.300 0.139 0.000 1.088 172 R CA 1.631 57.803 56.100 0.119 0.000 0.984 172 R CB -1.052 29.295 30.300 0.078 0.000 0.884 172 R HN 1.358 nan 8.270 nan 0.000 0.447 173 T N -5.997 108.634 114.554 0.129 0.000 2.864 173 T HA 0.340 4.677 4.350 -0.021 0.000 0.299 173 T C 0.867 175.663 174.700 0.160 0.000 1.166 173 T CA 0.196 62.386 62.100 0.151 0.000 1.007 173 T CB 1.611 70.543 68.868 0.106 0.000 1.219 173 T HN 0.010 nan 8.240 nan 0.000 0.506 174 T N 1.255 115.937 114.554 0.214 0.000 2.720 174 T HA -0.058 4.279 4.350 -0.021 0.000 0.268 174 T C 2.395 177.168 174.700 0.123 0.000 1.037 174 T CA 1.831 64.085 62.100 0.257 0.000 1.144 174 T CB -0.894 68.147 68.868 0.290 0.000 0.864 174 T HN 0.870 nan 8.240 nan 0.000 0.444 175 A N 1.207 124.087 122.820 0.101 0.000 1.940 175 A HA -0.184 4.123 4.320 -0.021 0.000 0.219 175 A C 2.209 179.789 177.584 -0.005 0.000 1.176 175 A CA 1.977 54.048 52.037 0.057 0.000 0.631 175 A CB -0.596 18.439 19.000 0.058 0.000 0.814 175 A HN 0.623 nan 8.150 nan 0.000 0.446 176 E N -0.752 119.433 120.200 -0.024 0.000 2.072 176 E HA -0.089 4.248 4.350 -0.021 0.000 0.191 176 E C 2.103 178.589 176.600 -0.190 0.000 0.985 176 E CA 0.845 57.200 56.400 -0.076 0.000 0.801 176 E CB -0.358 29.316 29.700 -0.043 0.000 0.750 176 E HN 0.537 nan 8.360 nan 0.000 0.452 177 G N 0.478 109.073 108.800 -0.343 0.000 2.418 177 G HA2 -0.220 3.728 3.960 -0.021 0.000 0.217 177 G HA3 -0.220 3.728 3.960 -0.021 0.000 0.217 177 G C 1.639 176.272 174.900 -0.445 0.000 1.158 177 G CA 0.876 45.484 45.100 -0.820 0.000 0.771 177 G HN 0.209 nan 8.290 nan 0.000 0.545 178 V N 1.552 121.342 119.914 -0.207 0.000 2.343 178 V HA -0.121 3.986 4.120 -0.021 0.000 0.247 178 V C 3.325 179.411 176.094 -0.013 0.000 1.051 178 V CA 1.992 64.282 62.300 -0.016 0.000 1.036 178 V CB -0.845 31.009 31.823 0.052 0.000 0.654 178 V HN 0.468 nan 8.190 nan 0.000 0.451 179 A N -0.097 122.697 122.820 -0.044 0.000 1.933 179 A HA -0.260 4.047 4.320 -0.021 0.000 0.218 179 A C 2.399 179.952 177.584 -0.052 0.000 1.175 179 A CA 2.082 54.098 52.037 -0.036 0.000 0.628 179 A CB -0.558 18.417 19.000 -0.042 0.000 0.814 179 A HN 0.487 nan 8.150 nan 0.000 0.444 180 R N -0.577 119.857 120.500 -0.110 0.000 2.092 180 R HA -0.069 4.259 4.340 -0.021 0.000 0.231 180 R C 1.912 178.215 176.300 0.006 0.000 1.119 180 R CA 1.550 57.549 56.100 -0.169 0.000 0.970 180 R CB -0.322 29.700 30.300 -0.464 0.000 0.864 180 R HN 0.313 nan 8.270 nan 0.000 0.440 181 V N 0.807 120.804 119.914 0.139 0.000 2.307 181 V HA -0.214 3.894 4.120 -0.021 0.000 0.245 181 V C 2.292 178.457 176.094 0.117 0.000 1.045 181 V CA 1.888 64.323 62.300 0.226 0.000 1.024 181 V CB -0.443 31.507 31.823 0.211 0.000 0.651 181 V HN 0.366 nan 8.190 nan 0.000 0.449 182 R N -0.047 120.494 120.500 0.069 0.000 2.148 182 R HA -0.099 4.228 4.340 -0.021 0.000 0.227 182 R C 2.181 178.500 176.300 0.033 0.000 1.103 182 R CA 1.199 57.326 56.100 0.045 0.000 0.983 182 R CB -0.196 30.122 30.300 0.029 0.000 0.874 182 R HN 0.348 nan 8.270 nan 0.000 0.451 183 K N -0.630 119.782 120.400 0.021 0.000 2.358 183 K HA 0.194 4.501 4.320 -0.021 0.000 0.197 183 K C 1.170 177.778 176.600 0.014 0.000 1.025 183 K CA 0.179 56.471 56.287 0.009 0.000 1.104 183 K CB 1.209 33.702 32.500 -0.012 0.000 0.855 183 K HN 0.078 nan 8.250 nan 0.000 0.531 184 S N 1.118 116.841 115.700 0.039 0.000 2.634 184 S HA 0.142 4.600 4.470 -0.021 0.000 0.221 184 S C 0.124 174.762 174.600 0.063 0.000 0.952 184 S CA -0.206 58.026 58.200 0.054 0.000 0.930 184 S CB -0.288 62.974 63.200 0.103 0.000 0.780 184 S HN 0.441 nan 8.310 nan 0.000 0.498 185 K N 0.624 121.055 120.400 0.051 0.000 3.012 185 K HA -0.237 4.071 4.320 -0.021 0.000 0.259 185 K C 0.863 177.494 176.600 0.052 0.000 0.989 185 K CA 0.323 56.636 56.287 0.044 0.000 0.728 185 K CB -2.136 30.384 32.500 0.033 0.000 1.260 185 K HN 0.626 nan 8.250 nan 0.000 0.480 186 G N -0.194 108.647 108.800 0.069 0.000 2.179 186 G HA2 -0.314 3.634 3.960 -0.021 0.000 0.260 186 G HA3 -0.314 3.634 3.960 -0.021 0.000 0.260 186 G C 0.568 175.515 174.900 0.079 0.000 0.977 186 G CA 0.510 45.651 45.100 0.067 0.000 0.641 186 G HN 0.223 nan 8.290 nan 0.000 0.533 187 K N -0.776 119.685 120.400 0.102 0.000 2.404 187 K HA 0.294 4.601 4.320 -0.021 0.000 0.194 187 K C -0.128 176.590 176.600 0.197 0.000 1.023 187 K CA -0.131 56.225 56.287 0.115 0.000 1.094 187 K CB 0.289 32.844 32.500 0.092 0.000 0.841 187 K HN 0.581 nan 8.250 nan 0.000 0.523 188 Y N 0.135 120.473 120.300 0.064 0.000 2.386 188 Y HA 0.490 5.029 4.550 -0.019 0.000 0.334 188 Y C -1.460 174.511 175.900 0.119 0.000 1.002 188 Y CA -1.359 56.795 58.100 0.090 0.000 1.068 188 Y CB 1.556 40.052 38.460 0.059 0.000 1.203 188 Y HN -0.029 nan 8.280 nan 0.000 0.443 189 A N 4.994 127.566 122.820 -0.413 0.000 2.355 189 A HA 0.659 4.967 4.320 -0.021 0.000 0.324 189 A C -2.422 174.913 177.584 -0.415 0.000 1.117 189 A CA -0.575 51.318 52.037 -0.240 0.000 0.785 189 A CB 0.903 19.836 19.000 -0.112 0.000 1.254 189 A HN 0.687 nan 8.150 nan 0.000 0.453 190 Y N 1.723 121.880 120.300 -0.238 0.000 2.364 190 Y HA 0.612 5.150 4.550 -0.020 0.000 0.340 190 Y C -1.012 174.895 175.900 0.012 0.000 0.975 190 Y CA -1.239 56.804 58.100 -0.096 0.000 1.089 190 Y CB 1.417 39.948 38.460 0.118 0.000 1.192 190 Y HN 0.561 nan 8.280 nan 0.000 0.454 191 L N 8.074 129.108 121.223 -0.315 0.000 2.257 191 L HA 0.582 4.909 4.340 -0.021 0.000 0.290 191 L C -0.661 175.903 176.870 -0.509 0.000 1.044 191 L CA -0.453 54.240 54.840 -0.246 0.000 0.810 191 L CB 0.608 42.658 42.059 -0.015 0.000 1.193 191 L HN 0.671 nan 8.230 nan 0.000 0.425 192 L N -0.129 120.887 121.223 -0.345 0.000 2.600 192 L HA 0.608 4.936 4.340 -0.021 0.000 0.257 192 L C -0.849 175.960 176.870 -0.102 0.000 1.048 192 L CA -1.098 53.575 54.840 -0.279 0.000 0.869 192 L CB 1.845 43.730 42.059 -0.290 0.000 1.482 192 L HN 0.342 nan 8.230 nan 0.000 0.408 193 E N 0.809 120.987 120.200 -0.038 0.000 2.414 193 E HA 0.038 4.375 4.350 -0.021 0.000 0.263 193 E C 0.918 177.549 176.600 0.052 0.000 1.000 193 E CA 0.522 56.914 56.400 -0.014 0.000 0.914 193 E CB 1.220 30.949 29.700 0.050 0.000 0.948 193 E HN 0.763 nan 8.360 nan 0.000 0.444 194 S N 1.923 117.623 115.700 0.000 0.000 2.402 194 S HA -0.263 4.195 4.470 -0.021 0.000 0.233 194 S C 1.914 176.608 174.600 0.156 0.000 1.030 194 S CA 1.870 60.097 58.200 0.046 0.000 1.003 194 S CB -0.759 62.428 63.200 -0.022 0.000 0.813 194 S HN 0.709 nan 8.310 nan 0.000 0.477 195 T N 0.480 115.146 114.554 0.187 0.000 2.708 195 T HA -0.052 4.285 4.350 -0.021 0.000 0.266 195 T C 1.747 176.814 174.700 0.613 0.000 1.037 195 T CA 1.590 63.922 62.100 0.387 0.000 1.146 195 T CB -0.595 68.539 68.868 0.444 0.000 0.865 195 T HN 0.302 nan 8.240 nan 0.000 0.435 196 M N 1.919 121.803 119.600 0.473 0.000 2.132 196 M HA 0.099 4.566 4.480 -0.021 0.000 0.263 196 M C 2.297 178.816 176.300 0.366 0.000 1.065 196 M CA 0.964 56.517 55.300 0.421 0.000 1.122 196 M CB -0.998 31.817 32.600 0.360 0.000 1.365 196 M HN 0.198 nan 8.290 nan 0.000 0.411 197 N N 0.587 119.460 118.700 0.289 0.000 2.069 197 N HA -0.181 4.546 4.740 -0.021 0.000 0.191 197 N C 1.535 177.192 175.510 0.246 0.000 1.031 197 N CA 1.656 54.843 53.050 0.228 0.000 0.852 197 N CB -0.089 38.493 38.487 0.158 0.000 1.018 197 N HN 0.472 nan 8.380 nan 0.000 0.423 198 E N -1.269 119.122 120.200 0.319 0.000 2.110 198 E HA -0.219 4.118 4.350 -0.021 0.000 0.193 198 E C 1.691 178.538 176.600 0.412 0.000 0.988 198 E CA 0.987 57.619 56.400 0.386 0.000 0.804 198 E CB -0.239 29.739 29.700 0.462 0.000 0.745 198 E HN 0.498 nan 8.360 nan 0.000 0.458 199 Y N 1.308 121.747 120.300 0.231 0.000 2.133 199 Y HA -0.192 4.343 4.550 -0.024 0.000 0.287 199 Y C 1.950 177.820 175.900 -0.051 0.000 1.134 199 Y CA 1.229 59.232 58.100 -0.161 0.000 1.133 199 Y CB -0.117 38.007 38.460 -0.561 0.000 0.987 199 Y HN -0.059 nan 8.280 nan 0.000 0.502 200 I N 1.040 121.534 120.570 -0.127 0.000 2.286 200 I HA -0.271 3.887 4.170 -0.021 0.000 0.248 200 I C 2.379 178.430 176.117 -0.110 0.000 1.115 200 I CA 1.761 62.951 61.300 -0.184 0.000 1.392 200 I CB -1.358 36.673 38.000 0.051 0.000 1.065 200 I HN 0.446 nan 8.210 nan 0.000 0.418 201 E N 0.625 120.827 120.200 0.004 0.000 2.265 201 E HA -0.215 4.122 4.350 -0.021 0.000 0.196 201 E C 1.120 177.727 176.600 0.013 0.000 0.996 201 E CA 0.839 57.261 56.400 0.038 0.000 0.832 201 E CB 0.265 30.024 29.700 0.100 0.000 0.756 201 E HN 0.410 nan 8.360 nan 0.000 0.491 202 Q N 0.468 120.249 119.800 -0.032 0.000 2.201 202 Q HA 0.157 4.484 4.340 -0.021 0.000 0.217 202 Q C -0.498 175.428 176.000 -0.124 0.000 0.860 202 Q CA 0.105 55.894 55.803 -0.022 0.000 0.984 202 Q CB 0.709 29.494 28.738 0.078 0.000 1.095 202 Q HN 0.005 nan 8.270 nan 0.000 0.477 203 R N 0.318 120.710 120.500 -0.179 0.000 2.670 203 R HA 0.428 4.756 4.340 -0.021 0.000 0.289 203 R C -0.119 176.126 176.300 -0.091 0.000 0.965 203 R CA -0.955 55.034 56.100 -0.186 0.000 0.899 203 R CB 1.330 31.433 30.300 -0.329 0.000 1.173 203 R HN -0.098 nan 8.270 nan 0.000 0.456 204 K N 2.705 123.070 120.400 -0.058 0.000 2.380 204 K HA 0.071 4.378 4.320 -0.021 0.000 0.267 204 K C -1.427 175.159 176.600 -0.024 0.000 0.990 204 K CA -0.760 55.511 56.287 -0.028 0.000 0.946 204 K CB 0.423 32.914 32.500 -0.015 0.000 0.937 204 K HN 0.279 nan 8.250 nan 0.000 0.491 205 P HA 0.041 nan 4.420 nan 0.000 0.258 205 P C -0.809 176.491 177.300 0.000 0.000 1.403 205 P CA 0.025 63.124 63.100 -0.002 0.000 0.826 205 P CB -0.456 31.246 31.700 0.004 0.000 1.414 206 c N 0.982 119.578 118.600 -0.005 0.000 4.167 206 c HA -0.123 4.434 4.570 -0.021 0.000 0.302 206 c C 1.157 175.254 174.090 0.013 0.000 1.384 206 c CA 1.059 57.389 56.329 0.002 0.000 2.041 206 c CB -3.129 39.384 42.510 0.005 0.000 1.303 206 c HN 0.511 nan 8.230 nan 0.000 0.718 207 D N -0.532 119.878 120.400 0.016 0.000 2.440 207 D HA 0.166 4.793 4.640 -0.021 0.000 0.216 207 D C 0.527 176.848 176.300 0.035 0.000 1.150 207 D CA 0.738 54.752 54.000 0.024 0.000 0.832 207 D CB 0.074 40.888 40.800 0.023 0.000 0.992 207 D HN 0.695 nan 8.370 nan 0.000 0.502 208 T N -2.767 111.810 114.554 0.038 0.000 2.930 208 T HA 0.696 5.034 4.350 -0.021 0.000 0.290 208 T C -0.313 174.419 174.700 0.054 0.000 1.052 208 T CA -0.959 61.174 62.100 0.054 0.000 1.017 208 T CB 2.557 71.466 68.868 0.070 0.000 1.137 208 T HN 0.097 nan 8.240 nan 0.000 0.511 209 M N 1.299 120.936 119.600 0.060 0.000 2.465 209 M HA 0.460 4.927 4.480 -0.021 0.000 0.284 209 M C -1.700 174.637 176.300 0.061 0.000 1.212 209 M CA -0.748 54.586 55.300 0.057 0.000 0.910 209 M CB 2.425 35.050 32.600 0.042 0.000 1.725 209 M HN 0.885 nan 8.290 nan 0.000 0.477 210 K N 3.722 124.161 120.400 0.064 0.000 2.258 210 K HA 0.603 4.910 4.320 -0.021 0.000 0.284 210 K C -1.301 175.321 176.600 0.038 0.000 1.051 210 K CA -0.538 55.784 56.287 0.058 0.000 0.923 210 K CB 0.883 33.425 32.500 0.070 0.000 1.046 210 K HN 0.547 nan 8.250 nan 0.000 0.474 211 V N 0.757 120.687 119.914 0.026 0.000 2.680 211 V HA 0.871 4.978 4.120 -0.021 0.000 0.309 211 V C 0.182 176.282 176.094 0.010 0.000 1.052 211 V CA 0.053 62.362 62.300 0.015 0.000 0.908 211 V CB 0.708 32.537 31.823 0.010 0.000 1.001 211 V HN 1.097 nan 8.190 nan 0.000 0.431 212 G N 2.273 111.077 108.800 0.008 0.000 2.782 212 G HA2 0.326 4.274 3.960 -0.021 0.000 0.228 212 G HA3 0.326 4.274 3.960 -0.021 0.000 0.228 212 G C 0.211 175.114 174.900 0.006 0.000 1.372 212 G CA -0.024 45.081 45.100 0.008 0.000 0.862 212 G HN 2.063 nan 8.290 nan 0.000 0.547 213 G N -0.596 108.208 108.800 0.007 0.000 2.557 213 G HA2 0.544 4.492 3.960 -0.021 0.000 0.292 213 G HA3 0.544 4.492 3.960 -0.021 0.000 0.292 213 G C 0.075 174.967 174.900 -0.014 0.000 1.237 213 G CA -0.187 44.911 45.100 -0.003 0.000 0.978 213 G HN 0.837 nan 8.290 nan 0.000 0.498 214 N N -0.812 117.863 118.700 -0.040 0.000 2.503 214 N HA 0.142 4.870 4.740 -0.021 0.000 0.267 214 N C 1.070 176.526 175.510 -0.089 0.000 1.214 214 N CA -0.600 52.398 53.050 -0.086 0.000 0.959 214 N CB 1.584 39.999 38.487 -0.120 0.000 1.142 214 N HN 0.131 nan 8.380 nan 0.000 0.455 215 L N 0.294 121.407 121.223 -0.184 0.000 2.313 215 L HA 0.056 4.383 4.340 -0.021 0.000 0.214 215 L C 0.681 177.389 176.870 -0.270 0.000 1.119 215 L CA 1.148 55.862 54.840 -0.210 0.000 0.809 215 L CB -0.657 41.075 42.059 -0.545 0.000 0.933 215 L HN 0.669 nan 8.230 nan 0.000 0.449 216 D N -2.886 117.297 120.400 -0.361 0.000 2.759 216 D HA 0.471 5.099 4.640 -0.021 0.000 0.321 216 D C -0.784 175.376 176.300 -0.234 0.000 1.267 216 D CA -0.560 53.270 54.000 -0.283 0.000 0.933 216 D CB 1.204 41.735 40.800 -0.449 0.000 1.431 216 D HN -0.145 nan 8.370 nan 0.000 0.504 217 S N -1.381 114.205 115.700 -0.190 0.000 2.619 217 S HA 0.734 5.191 4.470 -0.021 0.000 0.280 217 S C -0.545 173.941 174.600 -0.189 0.000 1.150 217 S CA -0.851 57.240 58.200 -0.182 0.000 0.978 217 S CB 1.936 65.057 63.200 -0.131 0.000 1.041 217 S HN 0.888 nan 8.310 nan 0.000 0.485 218 K N 1.307 121.565 120.400 -0.237 0.000 2.308 218 K HA 0.884 5.192 4.320 -0.021 0.000 0.268 218 K C -0.442 175.965 176.600 -0.320 0.000 0.992 218 K CA -1.145 54.993 56.287 -0.249 0.000 0.836 218 K CB 0.819 33.171 32.500 -0.247 0.000 1.507 218 K HN 0.892 nan 8.250 nan 0.000 0.394 219 G N -0.380 108.212 108.800 -0.347 0.000 2.695 219 G HA2 0.563 4.510 3.960 -0.021 0.000 0.290 219 G HA3 0.563 4.510 3.960 -0.021 0.000 0.290 219 G C -2.015 172.638 174.900 -0.413 0.000 1.410 219 G CA -0.611 44.229 45.100 -0.433 0.000 0.844 219 G HN 0.284 nan 8.290 nan 0.000 0.478 220 Y N -0.343 119.653 120.300 -0.507 0.000 2.334 220 Y HA 0.712 5.252 4.550 -0.015 0.000 0.328 220 Y C 0.884 176.405 175.900 -0.631 0.000 1.130 220 Y CA -0.893 56.845 58.100 -0.602 0.000 1.163 220 Y CB 2.056 39.988 38.460 -0.879 0.000 1.207 220 Y HN 0.738 nan 8.280 nan 0.000 0.471 221 G N 2.029 110.827 108.800 -0.003 0.000 2.642 221 G HA2 0.641 4.588 3.960 -0.021 0.000 0.293 221 G HA3 0.641 4.588 3.960 -0.021 0.000 0.293 221 G C -1.426 173.838 174.900 0.607 0.000 1.341 221 G CA -0.960 44.320 45.100 0.300 0.000 0.916 221 G HN 0.539 nan 8.290 nan 0.000 0.474 222 I N 1.231 122.122 120.570 0.534 0.000 2.395 222 I HA 0.459 4.617 4.170 -0.021 0.000 0.289 222 I C 0.740 176.972 176.117 0.192 0.000 1.023 222 I CA -0.283 61.209 61.300 0.320 0.000 1.350 222 I CB 1.543 39.655 38.000 0.186 0.000 1.409 222 I HN 0.519 nan 8.210 nan 0.000 0.507 223 A N 4.872 127.704 122.820 0.021 0.000 2.340 223 A HA 0.874 5.181 4.320 -0.021 0.000 0.331 223 A C -0.179 177.279 177.584 -0.210 0.000 1.140 223 A CA -0.407 51.477 52.037 -0.256 0.000 0.801 223 A CB 1.228 19.905 19.000 -0.539 0.000 1.234 223 A HN 0.720 nan 8.150 nan 0.000 0.469 224 T N -0.505 113.899 114.554 -0.249 0.000 2.896 224 T HA 0.727 5.064 4.350 -0.021 0.000 0.297 224 T C -3.216 171.345 174.700 -0.230 0.000 1.108 224 T CA -2.044 59.938 62.100 -0.197 0.000 1.004 224 T CB 1.475 70.260 68.868 -0.139 0.000 1.159 224 T HN 0.296 nan 8.240 nan 0.000 0.499 225 P HA 0.169 nan 4.420 nan 0.000 0.268 225 P C -0.312 176.882 177.300 -0.176 0.000 1.205 225 P CA -0.501 62.476 63.100 -0.204 0.000 0.771 225 P CB 0.275 31.876 31.700 -0.164 0.000 0.858 226 K N 1.841 122.132 120.400 -0.182 0.000 2.451 226 K HA 0.332 4.640 4.320 -0.021 0.000 0.280 226 K C 0.972 177.512 176.600 -0.100 0.000 1.020 226 K CA 0.053 56.258 56.287 -0.137 0.000 1.008 226 K CB -0.654 31.768 32.500 -0.131 0.000 0.917 226 K HN 0.736 nan 8.250 nan 0.000 0.478 227 G N 1.180 109.933 108.800 -0.078 0.000 2.175 227 G HA2 -0.331 3.617 3.960 -0.021 0.000 0.244 227 G HA3 -0.331 3.617 3.960 -0.021 0.000 0.244 227 G C 0.204 175.068 174.900 -0.059 0.000 0.982 227 G CA 0.210 45.275 45.100 -0.059 0.000 0.641 227 G HN 0.851 nan 8.290 nan 0.000 0.527 228 S N 0.654 116.310 115.700 -0.074 0.000 2.552 228 S HA 0.412 4.869 4.470 -0.021 0.000 0.289 228 S C 1.893 176.459 174.600 -0.056 0.000 1.304 228 S CA 1.002 59.157 58.200 -0.075 0.000 1.063 228 S CB 0.776 63.918 63.200 -0.097 0.000 0.848 228 S HN 1.554 nan 8.310 nan 0.000 0.499 229 S N 4.632 120.302 115.700 -0.050 0.000 2.603 229 S HA 0.069 4.527 4.470 -0.021 0.000 0.229 229 S C 1.361 175.945 174.600 -0.027 0.000 0.972 229 S CA 0.243 58.423 58.200 -0.032 0.000 0.935 229 S CB -0.390 62.794 63.200 -0.027 0.000 0.769 229 S HN 0.733 nan 8.310 nan 0.000 0.536 230 L N 0.659 121.852 121.223 -0.049 0.000 2.416 230 L HA 0.276 4.603 4.340 -0.021 0.000 0.216 230 L C 2.766 179.631 176.870 -0.008 0.000 1.098 230 L CA 0.470 55.287 54.840 -0.038 0.000 0.840 230 L CB -0.907 41.078 42.059 -0.123 0.000 0.981 230 L HN 0.469 nan 8.230 nan 0.000 0.462 231 G N 0.989 109.774 108.800 -0.025 0.000 2.529 231 G HA2 -0.407 3.540 3.960 -0.021 0.000 0.219 231 G HA3 -0.407 3.540 3.960 -0.021 0.000 0.219 231 G C 1.310 176.219 174.900 0.016 0.000 1.177 231 G CA 1.484 46.578 45.100 -0.010 0.000 0.773 231 G HN 0.384 nan 8.290 nan 0.000 0.573 232 N N 1.111 119.821 118.700 0.016 0.000 2.043 232 N HA -0.018 4.709 4.740 -0.021 0.000 0.193 232 N C 2.411 177.944 175.510 0.038 0.000 1.037 232 N CA 2.066 55.131 53.050 0.024 0.000 0.851 232 N CB -0.503 37.995 38.487 0.019 0.000 1.027 232 N HN 0.274 nan 8.380 nan 0.000 0.422 233 A N -0.075 122.774 122.820 0.049 0.000 1.902 233 A HA -0.062 4.245 4.320 -0.021 0.000 0.217 233 A C 2.444 180.074 177.584 0.077 0.000 1.181 233 A CA 1.616 53.694 52.037 0.068 0.000 0.623 233 A CB -0.914 18.142 19.000 0.094 0.000 0.818 233 A HN 0.203 nan 8.150 nan 0.000 0.443 234 V N 0.831 120.798 119.914 0.088 0.000 2.343 234 V HA -0.267 3.841 4.120 -0.021 0.000 0.247 234 V C 2.444 178.580 176.094 0.069 0.000 1.051 234 V CA 2.339 64.695 62.300 0.092 0.000 1.036 234 V CB -1.096 30.781 31.823 0.091 0.000 0.654 234 V HN 0.771 nan 8.190 nan 0.000 0.451 235 N N 0.357 119.095 118.700 0.062 0.000 2.084 235 N HA -0.144 4.584 4.740 -0.021 0.000 0.190 235 N C 1.671 177.208 175.510 0.044 0.000 1.030 235 N CA 1.665 54.752 53.050 0.061 0.000 0.849 235 N CB -0.298 38.221 38.487 0.053 0.000 1.012 235 N HN 0.443 nan 8.380 nan 0.000 0.423 236 L N -0.336 120.907 121.223 0.033 0.000 2.083 236 L HA -0.056 4.271 4.340 -0.021 0.000 0.209 236 L C 2.440 179.306 176.870 -0.006 0.000 1.083 236 L CA 1.115 55.965 54.840 0.016 0.000 0.752 236 L CB -0.643 41.427 42.059 0.018 0.000 0.899 236 L HN 0.241 nan 8.230 nan 0.000 0.433 237 A N -0.221 122.598 122.820 -0.002 0.000 1.902 237 A HA -0.134 4.174 4.320 -0.021 0.000 0.217 237 A C 2.359 179.904 177.584 -0.065 0.000 1.181 237 A CA 1.624 53.629 52.037 -0.054 0.000 0.623 237 A CB -0.746 18.252 19.000 -0.004 0.000 0.818 237 A HN 0.181 nan 8.150 nan 0.000 0.443 238 V N 0.223 120.138 119.914 0.002 0.000 2.295 238 V HA -0.263 3.844 4.120 -0.021 0.000 0.246 238 V C 2.573 178.683 176.094 0.026 0.000 1.049 238 V CA 1.984 64.308 62.300 0.040 0.000 1.024 238 V CB -0.746 31.147 31.823 0.117 0.000 0.648 238 V HN 0.578 nan 8.190 nan 0.000 0.447 239 L N -0.226 121.006 121.223 0.016 0.000 2.046 239 L HA -0.222 4.105 4.340 -0.021 0.000 0.208 239 L C 2.589 179.445 176.870 -0.024 0.000 1.077 239 L CA 2.002 56.846 54.840 0.006 0.000 0.747 239 L CB -0.662 41.401 42.059 0.006 0.000 0.896 239 L HN 0.331 nan 8.230 nan 0.000 0.432 240 K N 0.785 121.147 120.400 -0.063 0.000 2.026 240 K HA -0.175 4.133 4.320 -0.021 0.000 0.208 240 K C 2.165 178.691 176.600 -0.124 0.000 1.048 240 K CA 1.301 57.523 56.287 -0.109 0.000 0.929 240 K CB -0.084 32.303 32.500 -0.188 0.000 0.713 240 K HN 0.218 nan 8.250 nan 0.000 0.439 241 L N 1.020 122.157 121.223 -0.144 0.000 2.083 241 L HA -0.198 4.130 4.340 -0.021 0.000 0.209 241 L C 2.394 179.249 176.870 -0.024 0.000 1.083 241 L CA 1.256 56.034 54.840 -0.103 0.000 0.752 241 L CB -0.610 41.395 42.059 -0.091 0.000 0.899 241 L HN 0.348 nan 8.230 nan 0.000 0.433 242 N N 0.462 119.164 118.700 0.003 0.000 2.106 242 N HA -0.199 4.529 4.740 -0.021 0.000 0.188 242 N C 1.743 177.261 175.510 0.013 0.000 1.029 242 N CA 1.443 54.511 53.050 0.031 0.000 0.848 242 N CB 0.032 38.546 38.487 0.045 0.000 1.007 242 N HN 0.254 nan 8.380 nan 0.000 0.423 243 E N -0.333 119.865 120.200 -0.002 0.000 2.153 243 E HA -0.150 4.188 4.350 -0.021 0.000 0.194 243 E C 1.468 178.065 176.600 -0.004 0.000 0.988 243 E CA 0.809 57.206 56.400 -0.004 0.000 0.811 243 E CB -0.037 29.657 29.700 -0.011 0.000 0.746 243 E HN 0.565 nan 8.360 nan 0.000 0.466 244 Q N -0.894 118.899 119.800 -0.011 0.000 2.444 244 Q HA 0.056 4.384 4.340 -0.021 0.000 0.206 244 Q C 0.975 176.981 176.000 0.009 0.000 0.948 244 Q CA 0.402 56.203 55.803 -0.004 0.000 0.946 244 Q CB 0.796 29.525 28.738 -0.015 0.000 1.027 244 Q HN 0.403 nan 8.270 nan 0.000 0.513 245 G N 1.215 110.024 108.800 0.015 0.000 2.162 245 G HA2 -0.326 3.621 3.960 -0.021 0.000 0.260 245 G HA3 -0.326 3.621 3.960 -0.021 0.000 0.260 245 G C 0.560 175.483 174.900 0.039 0.000 0.976 245 G CA 0.508 45.624 45.100 0.028 0.000 0.655 245 G HN 0.448 nan 8.290 nan 0.000 0.533 246 L N 0.011 121.252 121.223 0.030 0.000 2.093 246 L HA 0.173 4.500 4.340 -0.021 0.000 0.208 246 L C 2.827 179.729 176.870 0.054 0.000 1.085 246 L CA 1.790 56.650 54.840 0.033 0.000 0.755 246 L CB -0.203 41.864 42.059 0.013 0.000 0.904 246 L HN 0.406 nan 8.230 nan 0.000 0.435 247 L N -0.592 120.676 121.223 0.075 0.000 2.083 247 L HA -0.211 4.116 4.340 -0.021 0.000 0.209 247 L C 2.182 179.166 176.870 0.191 0.000 1.083 247 L CA 1.113 56.044 54.840 0.151 0.000 0.752 247 L CB -0.846 41.331 42.059 0.197 0.000 0.899 247 L HN 0.314 nan 8.230 nan 0.000 0.433 248 D N 0.218 120.694 120.400 0.126 0.000 2.144 248 D HA -0.188 4.439 4.640 -0.021 0.000 0.200 248 D C 2.104 178.484 176.300 0.133 0.000 0.978 248 D CA 1.101 55.169 54.000 0.114 0.000 0.833 248 D CB 0.021 40.865 40.800 0.073 0.000 0.961 248 D HN 0.264 nan 8.370 nan 0.000 0.470 249 K N 0.743 121.210 120.400 0.112 0.000 2.057 249 K HA -0.081 4.226 4.320 -0.021 0.000 0.207 249 K C 2.308 178.995 176.600 0.146 0.000 1.049 249 K CA 0.646 56.996 56.287 0.104 0.000 0.931 249 K CB -0.091 32.450 32.500 0.068 0.000 0.714 249 K HN 0.079 nan 8.250 nan 0.000 0.440 250 L N 0.814 122.143 121.223 0.178 0.000 2.093 250 L HA -0.168 4.159 4.340 -0.021 0.000 0.208 250 L C 2.676 179.882 176.870 0.560 0.000 1.085 250 L CA 1.290 56.298 54.840 0.280 0.000 0.755 250 L CB -0.362 41.716 42.059 0.032 0.000 0.904 250 L HN 0.261 nan 8.230 nan 0.000 0.435 251 K N 0.156 120.850 120.400 0.489 0.000 2.057 251 K HA -0.157 4.150 4.320 -0.021 0.000 0.206 251 K C 1.932 178.733 176.600 0.335 0.000 1.050 251 K CA 1.252 57.737 56.287 0.329 0.000 0.935 251 K CB 0.084 32.538 32.500 -0.077 0.000 0.715 251 K HN 0.263 nan 8.250 nan 0.000 0.439 252 N N 1.339 120.206 118.700 0.278 0.000 2.120 252 N HA -0.196 4.532 4.740 -0.021 0.000 0.188 252 N C 1.600 177.239 175.510 0.216 0.000 1.024 252 N CA 1.128 54.359 53.050 0.301 0.000 0.852 252 N CB -0.157 38.469 38.487 0.232 0.000 1.003 252 N HN 0.292 nan 8.380 nan 0.000 0.424 253 K N -0.097 120.382 120.400 0.131 0.000 2.032 253 K HA -0.146 4.161 4.320 -0.021 0.000 0.209 253 K C 1.387 177.851 176.600 -0.227 0.000 1.048 253 K CA 1.370 57.587 56.287 -0.117 0.000 0.927 253 K CB -0.148 32.189 32.500 -0.272 0.000 0.712 253 K HN 0.202 nan 8.250 nan 0.000 0.441 254 W N -1.271 120.190 121.300 0.268 0.000 3.077 254 W HA 0.111 4.756 4.660 -0.025 0.000 0.266 254 W C 1.718 178.264 176.519 0.046 0.000 1.300 254 W CA -0.737 56.703 57.345 0.158 0.000 1.586 254 W CB 0.198 29.748 29.460 0.152 0.000 1.103 254 W HN 0.188 nan 8.180 nan 0.000 0.652 255 W N -2.431 118.852 121.300 -0.029 0.000 2.850 255 W HA 0.009 4.659 4.660 -0.016 0.000 0.260 255 W C 1.208 177.453 176.519 -0.456 0.000 1.129 255 W CA 0.628 57.762 57.345 -0.352 0.000 1.587 255 W CB -0.392 28.486 29.460 -0.968 0.000 1.041 255 W HN -0.122 nan 8.180 nan 0.000 0.614 256 Y N -0.028 120.481 120.300 0.349 0.000 2.607 256 Y HA 0.069 4.611 4.550 -0.012 0.000 0.276 256 Y C 1.880 177.843 175.900 0.104 0.000 1.117 256 Y CA -0.137 58.078 58.100 0.191 0.000 1.273 256 Y CB -1.080 37.480 38.460 0.166 0.000 1.282 256 Y HN -0.264 nan 8.280 nan 0.000 0.514 257 D N 1.183 121.706 120.400 0.205 0.000 2.172 257 D HA -0.166 4.461 4.640 -0.021 0.000 0.196 257 D C 0.764 177.098 176.300 0.057 0.000 0.999 257 D CA 1.653 55.711 54.000 0.097 0.000 0.856 257 D CB -0.153 40.661 40.800 0.023 0.000 0.934 257 D HN 0.317 nan 8.370 nan 0.000 0.453 258 K N 0.262 120.688 120.400 0.043 0.000 2.726 258 K HA 0.306 4.613 4.320 -0.021 0.000 0.209 258 K C 0.488 177.113 176.600 0.042 0.000 1.082 258 K CA -0.326 55.976 56.287 0.024 0.000 1.081 258 K CB 1.361 33.854 32.500 -0.013 0.000 0.830 258 K HN -0.038 nan 8.250 nan 0.000 0.470 259 G N 1.072 109.920 108.800 0.081 0.000 2.484 259 G HA2 -0.098 3.850 3.960 -0.021 0.000 0.235 259 G HA3 -0.098 3.850 3.960 -0.021 0.000 0.235 259 G C 0.134 175.057 174.900 0.038 0.000 1.282 259 G CA -0.137 45.009 45.100 0.076 0.000 0.857 259 G HN 0.364 nan 8.290 nan 0.000 0.571 260 E N 0.187 120.392 120.200 0.009 0.000 2.501 260 E HA 0.092 4.429 4.350 -0.021 0.000 0.201 260 E C 0.403 177.007 176.600 0.006 0.000 1.016 260 E CA -0.146 56.255 56.400 0.002 0.000 0.920 260 E CB 0.559 30.248 29.700 -0.018 0.000 1.023 260 E HN 0.357 nan 8.360 nan 0.000 0.474 261 c N 1.260 119.871 118.600 0.018 0.000 2.638 261 c HA 0.515 5.072 4.570 -0.021 0.000 0.282 261 c C 1.032 175.138 174.090 0.027 0.000 1.473 261 c CA -0.304 56.037 56.329 0.020 0.000 1.781 261 c CB -0.935 41.587 42.510 0.020 0.000 2.780 261 c HN 0.589 nan 8.230 nan 0.000 0.531 262 G N 0.000 108.817 108.800 0.028 0.000 5.446 262 G HA2 0.000 3.947 3.960 -0.021 0.000 0.244 262 G HA3 0.000 3.947 3.960 -0.021 0.000 0.244 262 G CA 0.000 45.116 45.100 0.026 0.000 0.502 262 G HN 0.000 nan 8.290 nan 0.000 0.925