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 1cb0_1_A DATA FIRST_RESID 9 DATA SEQUENCE AVKIGIIGGT GLDDPEILEG RTEKYVDTPF GKPSDALILG KIKNVDCVLL DATA SEQUENCE ARHGRQHTIM PSKVNYQANI WALKEEGCTH VIVTTACGSL REEIQPGDIV DATA SEQUENCE IIDQFIDRTT MRPQSFYDGS HSCARGVCHI PMAEPFCPKT REVLIETAKK DATA SEQUENCE LGLRCHSKGT MVTIEGPRFS SRAESFMFRT WGADVINMTT VPEVVLAKEA DATA SEQUENCE GICYASIAMA TDYDCWXXXX XAVSVDRVLK TLKENANKAK SLLLTTIPQI DATA SEQUENCE GSTEWSETLH NLKNMAQFSV LLP 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.617 177.584 0.055 0.000 1.274 9 A CA 0.000 52.071 52.037 0.056 0.000 0.836 9 A CB 0.000 19.019 19.000 0.031 0.000 0.831 10 V N -0.535 119.400 119.914 0.035 0.000 2.975 10 V HA 0.958 5.078 4.120 -0.000 0.000 0.318 10 V C -0.223 175.857 176.094 -0.024 0.000 1.077 10 V CA -0.797 61.504 62.300 0.001 0.000 1.000 10 V CB 1.835 33.599 31.823 -0.099 0.000 1.066 10 V HN 1.149 nan 8.190 nan 0.000 0.452 11 K N 2.777 123.165 120.400 -0.021 0.000 2.615 11 K HA 0.536 4.856 4.320 -0.000 0.000 0.249 11 K C -1.702 174.879 176.600 -0.032 0.000 0.977 11 K CA -0.703 55.564 56.287 -0.033 0.000 0.833 11 K CB 1.637 34.122 32.500 -0.025 0.000 1.208 11 K HN 0.735 nan 8.250 nan 0.000 0.443 12 I N 3.567 124.099 120.570 -0.064 0.000 2.304 12 I HA 0.275 4.444 4.170 -0.000 0.000 0.291 12 I C 0.875 176.968 176.117 -0.040 0.000 1.018 12 I CA -0.368 60.893 61.300 -0.065 0.000 1.260 12 I CB 0.558 38.488 38.000 -0.118 0.000 1.390 12 I HN 0.707 nan 8.210 nan 0.000 0.475 13 G N 7.199 115.987 108.800 -0.019 0.000 2.372 13 G HA2 0.647 4.606 3.960 -0.000 0.000 0.283 13 G HA3 0.647 4.606 3.960 -0.000 0.000 0.283 13 G C -0.433 174.457 174.900 -0.018 0.000 1.177 13 G CA -0.390 44.701 45.100 -0.014 0.000 0.842 13 G HN 0.550 nan 8.290 nan 0.000 0.503 14 I N 2.270 122.828 120.570 -0.020 0.000 2.439 14 I HA 0.302 4.472 4.170 -0.000 0.000 0.285 14 I C -0.471 175.639 176.117 -0.011 0.000 1.021 14 I CA -0.513 60.773 61.300 -0.023 0.000 1.091 14 I CB 2.124 40.107 38.000 -0.028 0.000 1.242 14 I HN 0.227 nan 8.210 nan 0.000 0.439 15 I N 5.496 126.065 120.570 -0.002 0.000 2.328 15 I HA 0.374 4.544 4.170 -0.000 0.000 0.287 15 I C 0.726 176.851 176.117 0.013 0.000 1.012 15 I CA -0.365 60.940 61.300 0.009 0.000 1.195 15 I CB 1.477 39.500 38.000 0.039 0.000 1.350 15 I HN 0.625 nan 8.210 nan 0.000 0.464 16 G N 4.337 113.144 108.800 0.012 0.000 2.338 16 G HA2 0.532 4.492 3.960 -0.000 0.000 0.298 16 G HA3 0.532 4.492 3.960 -0.000 0.000 0.298 16 G C 0.225 175.165 174.900 0.067 0.000 1.140 16 G CA -0.293 44.827 45.100 0.033 0.000 0.860 16 G HN 0.709 nan 8.290 nan 0.000 0.470 17 G N 0.393 109.254 108.800 0.102 0.000 2.510 17 G HA2 0.495 4.455 3.960 -0.000 0.000 0.280 17 G HA3 0.495 4.455 3.960 -0.000 0.000 0.280 17 G C 0.673 175.703 174.900 0.217 0.000 1.386 17 G CA 0.188 45.399 45.100 0.184 0.000 1.047 17 G HN 1.060 nan 8.290 nan 0.000 0.527 18 T N -2.308 112.404 114.554 0.265 0.000 2.822 18 T HA 0.343 4.693 4.350 -0.000 0.000 0.288 18 T C 1.498 176.268 174.700 0.116 0.000 0.991 18 T CA 0.802 63.032 62.100 0.217 0.000 1.176 18 T CB 0.219 69.164 68.868 0.128 0.000 0.951 18 T HN 2.240 nan 8.240 nan 0.000 0.526 19 G N 3.099 111.958 108.800 0.100 0.000 2.212 19 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.267 19 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.267 19 G C 0.302 175.233 174.900 0.051 0.000 1.002 19 G CA 0.481 45.614 45.100 0.055 0.000 0.729 19 G HN 0.911 nan 8.290 nan 0.000 0.517 20 L N 0.364 121.627 121.223 0.066 0.000 3.313 20 L HA 0.313 4.653 4.340 -0.000 0.000 0.320 20 L C -0.214 176.683 176.870 0.045 0.000 1.304 20 L CA 0.113 54.982 54.840 0.049 0.000 0.920 20 L CB 0.755 42.844 42.059 0.050 0.000 1.357 20 L HN 0.233 nan 8.230 nan 0.000 0.602 21 D N -2.278 118.150 120.400 0.047 0.000 2.957 21 D HA 0.090 4.730 4.640 -0.000 0.000 0.352 21 D C -0.063 176.250 176.300 0.022 0.000 1.352 21 D CA -0.418 53.603 54.000 0.035 0.000 0.831 21 D CB 0.325 41.154 40.800 0.048 0.000 1.147 21 D HN -0.068 nan 8.370 nan 0.000 0.467 22 D N 1.289 121.698 120.400 0.016 0.000 2.358 22 D HA 0.137 4.777 4.640 -0.000 0.000 0.258 22 D C -1.416 174.884 176.300 0.001 0.000 1.223 22 D CA -1.831 52.175 54.000 0.009 0.000 0.886 22 D CB 1.727 42.532 40.800 0.008 0.000 1.120 22 D HN -0.035 nan 8.370 nan 0.000 0.482 23 P HA -0.094 nan 4.420 nan 0.000 0.218 23 P C 0.782 178.076 177.300 -0.010 0.000 1.149 23 P CA 0.634 63.727 63.100 -0.010 0.000 0.817 23 P CB 0.269 31.962 31.700 -0.012 0.000 0.785 24 E N -0.440 119.757 120.200 -0.006 0.000 2.396 24 E HA -0.145 4.204 4.350 -0.000 0.000 0.200 24 E C 1.870 178.465 176.600 -0.007 0.000 1.023 24 E CA 0.493 56.890 56.400 -0.005 0.000 0.857 24 E CB -0.880 28.819 29.700 -0.002 0.000 0.775 24 E HN 0.382 nan 8.360 nan 0.000 0.525 25 I N 0.374 120.939 120.570 -0.008 0.000 2.454 25 I HA -0.147 4.023 4.170 -0.000 0.000 0.254 25 I C 0.549 176.658 176.117 -0.013 0.000 1.156 25 I CA 0.530 61.824 61.300 -0.010 0.000 1.433 25 I CB 0.261 38.255 38.000 -0.011 0.000 1.082 25 I HN -0.037 nan 8.210 nan 0.000 0.432 26 L N 1.320 122.534 121.223 -0.015 0.000 2.325 26 L HA 0.308 4.648 4.340 -0.000 0.000 0.279 26 L C 0.018 176.880 176.870 -0.014 0.000 1.054 26 L CA -0.290 54.540 54.840 -0.017 0.000 0.804 26 L CB 1.492 43.538 42.059 -0.021 0.000 1.200 26 L HN 0.075 nan 8.230 nan 0.000 0.436 27 E N 1.180 121.372 120.200 -0.014 0.000 2.191 27 E HA 0.429 4.779 4.350 -0.000 0.000 0.274 27 E C 0.312 176.905 176.600 -0.012 0.000 0.948 27 E CA -0.208 56.185 56.400 -0.011 0.000 0.802 27 E CB 1.497 31.192 29.700 -0.010 0.000 1.137 27 E HN 0.755 nan 8.360 nan 0.000 0.397 28 G N 3.763 112.557 108.800 -0.010 0.000 2.298 28 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.287 28 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.287 28 G C -0.136 174.757 174.900 -0.012 0.000 1.075 28 G CA 0.369 45.464 45.100 -0.009 0.000 0.960 28 G HN 0.511 nan 8.290 nan 0.000 0.502 29 R N -0.154 120.338 120.500 -0.013 0.000 2.594 29 R HA 0.521 4.861 4.340 -0.000 0.000 0.272 29 R C -0.125 176.165 176.300 -0.017 0.000 1.074 29 R CA 0.491 56.580 56.100 -0.018 0.000 1.105 29 R CB 0.690 30.978 30.300 -0.019 0.000 1.008 29 R HN 0.207 nan 8.270 nan 0.000 0.472 30 T N 1.589 116.129 114.554 -0.024 0.000 3.237 30 T HA 0.083 4.432 4.350 -0.000 0.000 0.319 30 T C -0.933 173.744 174.700 -0.039 0.000 1.037 30 T CA -0.741 61.345 62.100 -0.023 0.000 1.048 30 T CB 1.689 70.548 68.868 -0.015 0.000 1.081 30 T HN 0.534 nan 8.240 nan 0.000 0.455 31 E N 2.521 122.694 120.200 -0.046 0.000 2.354 31 E HA 0.343 4.692 4.350 -0.000 0.000 0.269 31 E C -0.499 176.053 176.600 -0.081 0.000 1.036 31 E CA -0.386 55.959 56.400 -0.091 0.000 0.876 31 E CB 0.634 30.280 29.700 -0.089 0.000 1.009 31 E HN 0.453 nan 8.360 nan 0.000 0.416 32 K N 4.512 124.828 120.400 -0.139 0.000 2.687 32 K HA 0.146 4.465 4.320 -0.000 0.000 0.249 32 K C -1.908 174.631 176.600 -0.102 0.000 0.994 32 K CA -0.542 55.704 56.287 -0.068 0.000 0.913 32 K CB 0.610 33.091 32.500 -0.032 0.000 1.202 32 K HN 0.431 nan 8.250 nan 0.000 0.460 33 Y N 2.626 122.931 120.300 0.007 0.000 2.335 33 Y HA 0.260 4.810 4.550 -0.000 0.000 0.331 33 Y C 0.551 176.459 175.900 0.014 0.000 1.094 33 Y CA -0.115 57.990 58.100 0.009 0.000 1.253 33 Y CB 1.355 39.819 38.460 0.006 0.000 1.203 33 Y HN 0.318 nan 8.280 nan 0.000 0.508 34 V N -0.081 119.937 119.914 0.173 0.000 3.126 34 V HA 0.679 4.799 4.120 -0.000 0.000 0.314 34 V C -1.084 175.079 176.094 0.116 0.000 1.138 34 V CA -0.852 61.520 62.300 0.119 0.000 1.034 34 V CB 2.463 34.338 31.823 0.088 0.000 1.075 34 V HN 0.620 nan 8.190 nan 0.000 0.442 35 D N 0.124 120.581 120.400 0.094 0.000 2.490 35 D HA 0.769 5.409 4.640 -0.000 0.000 0.232 35 D C -0.855 175.499 176.300 0.090 0.000 1.053 35 D CA 0.230 54.276 54.000 0.076 0.000 0.914 35 D CB 2.747 43.573 40.800 0.044 0.000 1.431 35 D HN 1.166 nan 8.370 nan 0.000 0.483 36 T N -1.739 112.853 114.554 0.063 0.000 2.865 36 T HA 0.496 4.846 4.350 -0.000 0.000 0.294 36 T C -2.299 172.316 174.700 -0.141 0.000 1.119 36 T CA -1.415 60.704 62.100 0.031 0.000 1.007 36 T CB 1.808 70.753 68.868 0.129 0.000 1.225 36 T HN -0.023 nan 8.240 nan 0.000 0.515 37 P HA 0.154 nan 4.420 nan 0.000 0.225 37 P C 0.376 177.275 177.300 -0.668 0.000 1.148 37 P CA 0.727 63.487 63.100 -0.567 0.000 0.779 37 P CB -0.144 30.996 31.700 -0.933 0.000 0.780 38 F N -1.500 118.234 119.950 -0.359 0.000 2.664 38 F HA 0.434 4.961 4.527 -0.000 0.000 0.303 38 F C 1.578 177.326 175.800 -0.087 0.000 1.092 38 F CA 0.437 58.297 58.000 -0.234 0.000 1.305 38 F CB -0.117 38.722 39.000 -0.268 0.000 1.054 38 F HN -0.077 nan 8.300 nan 0.000 0.565 39 G N 0.447 109.270 108.800 0.039 0.000 2.422 39 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.607 39 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.607 39 G C -0.951 173.982 174.900 0.054 0.000 1.270 39 G CA -1.284 43.840 45.100 0.040 0.000 0.992 39 G HN 0.045 nan 8.290 nan 0.000 0.499 40 K N 1.224 121.651 120.400 0.044 0.000 2.174 40 K HA 0.489 4.808 4.320 -0.000 0.000 0.275 40 K C -2.192 174.438 176.600 0.051 0.000 1.015 40 K CA -1.248 55.072 56.287 0.056 0.000 0.933 40 K CB 1.163 33.692 32.500 0.049 0.000 1.025 40 K HN 0.243 nan 8.250 nan 0.000 0.463 41 P HA 0.066 nan 4.420 nan 0.000 0.273 41 P C 0.201 177.505 177.300 0.006 0.000 1.250 41 P CA -0.210 62.908 63.100 0.030 0.000 0.793 41 P CB 0.662 32.387 31.700 0.042 0.000 1.011 42 S N -1.092 114.580 115.700 -0.048 0.000 2.392 42 S HA -0.134 4.336 4.470 -0.000 0.000 0.232 42 S C 0.705 175.299 174.600 -0.011 0.000 1.041 42 S CA 1.646 59.807 58.200 -0.065 0.000 1.026 42 S CB -0.459 62.660 63.200 -0.135 0.000 0.845 42 S HN 0.630 nan 8.310 nan 0.000 0.465 43 D N -2.155 118.244 120.400 -0.001 0.000 2.851 43 D HA 0.537 5.177 4.640 -0.000 0.000 0.339 43 D C -1.236 175.019 176.300 -0.076 0.000 1.347 43 D CA -0.231 53.780 54.000 0.019 0.000 0.888 43 D CB 0.991 41.779 40.800 -0.019 0.000 1.431 43 D HN 0.120 nan 8.370 nan 0.000 0.509 44 A N 0.484 123.107 122.820 -0.329 0.000 2.386 44 A HA 0.504 4.824 4.320 -0.000 0.000 0.248 44 A C 0.090 177.502 177.584 -0.285 0.000 1.082 44 A CA -0.054 51.623 52.037 -0.601 0.000 0.789 44 A CB 0.037 18.272 19.000 -1.275 0.000 1.025 44 A HN 0.407 nan 8.150 nan 0.000 0.490 45 L N 2.178 123.275 121.223 -0.210 0.000 2.326 45 L HA 0.277 4.617 4.340 -0.000 0.000 0.278 45 L C -0.447 176.351 176.870 -0.120 0.000 1.092 45 L CA -0.484 54.285 54.840 -0.118 0.000 0.810 45 L CB 0.685 42.704 42.059 -0.068 0.000 1.153 45 L HN 0.467 nan 8.230 nan 0.000 0.439 46 I N 4.720 125.238 120.570 -0.088 0.000 2.330 46 I HA 0.257 4.426 4.170 -0.000 0.000 0.286 46 I C -0.067 176.020 176.117 -0.051 0.000 1.025 46 I CA -0.529 60.728 61.300 -0.072 0.000 1.197 46 I CB 1.157 39.120 38.000 -0.061 0.000 1.358 46 I HN 0.355 nan 8.210 nan 0.000 0.467 47 L N 5.832 127.028 121.223 -0.045 0.000 2.350 47 L HA 0.832 5.172 4.340 -0.000 0.000 0.275 47 L C 0.782 177.635 176.870 -0.028 0.000 1.099 47 L CA 0.410 55.230 54.840 -0.033 0.000 0.808 47 L CB 1.357 43.399 42.059 -0.028 0.000 1.149 47 L HN 0.801 nan 8.230 nan 0.000 0.442 48 G N 2.032 110.816 108.800 -0.026 0.000 2.428 48 G HA2 0.516 4.476 3.960 -0.000 0.000 0.305 48 G HA3 0.516 4.476 3.960 -0.000 0.000 0.305 48 G C -1.655 173.231 174.900 -0.022 0.000 1.260 48 G CA -0.732 44.355 45.100 -0.022 0.000 0.853 48 G HN 0.374 nan 8.290 nan 0.000 0.480 49 K N -0.894 119.494 120.400 -0.020 0.000 2.512 49 K HA 0.685 5.005 4.320 -0.000 0.000 0.263 49 K C -1.409 175.179 176.600 -0.020 0.000 0.966 49 K CA -0.768 55.506 56.287 -0.021 0.000 0.851 49 K CB 3.011 35.501 32.500 -0.017 0.000 1.395 49 K HN 0.332 nan 8.250 nan 0.000 0.440 50 I N 3.135 123.691 120.570 -0.023 0.000 2.448 50 I HA 0.213 4.383 4.170 -0.000 0.000 0.281 50 I C -0.141 175.965 176.117 -0.018 0.000 1.027 50 I CA -0.582 60.705 61.300 -0.021 0.000 1.111 50 I CB 1.130 39.113 38.000 -0.027 0.000 1.236 50 I HN 0.616 nan 8.210 nan 0.000 0.452 51 K N 3.720 124.112 120.400 -0.013 0.000 1.979 51 K HA -0.309 4.011 4.320 -0.000 0.000 0.143 51 K C 0.349 176.944 176.600 -0.009 0.000 1.185 51 K CA 1.819 58.101 56.287 -0.009 0.000 0.336 51 K CB -0.805 31.690 32.500 -0.008 0.000 0.680 51 K HN 0.717 nan 8.250 nan 0.000 0.783 52 N N 0.526 119.221 118.700 -0.008 0.000 2.270 52 N HA 0.156 4.895 4.740 -0.000 0.000 0.198 52 N C -0.536 174.968 175.510 -0.010 0.000 1.117 52 N CA -0.082 52.965 53.050 -0.006 0.000 0.845 52 N CB 0.608 39.095 38.487 -0.001 0.000 0.980 52 N HN 0.064 nan 8.380 nan 0.000 0.486 53 V N 1.505 121.408 119.914 -0.018 0.000 2.432 53 V HA 0.127 4.247 4.120 -0.000 0.000 0.275 53 V C -0.103 175.972 176.094 -0.031 0.000 1.043 53 V CA -0.786 61.497 62.300 -0.028 0.000 0.925 53 V CB 1.190 32.986 31.823 -0.045 0.000 0.985 53 V HN 0.132 nan 8.190 nan 0.000 0.466 54 D N 3.057 123.439 120.400 -0.030 0.000 2.389 54 D HA 0.375 5.014 4.640 -0.000 0.000 0.247 54 D C -0.297 175.980 176.300 -0.038 0.000 1.128 54 D CA 0.143 54.126 54.000 -0.029 0.000 0.884 54 D CB 1.284 42.070 40.800 -0.024 0.000 1.194 54 D HN 0.567 nan 8.370 nan 0.000 0.441 55 C N 1.137 120.415 119.300 -0.035 0.000 2.994 55 C HA 0.636 5.096 4.460 -0.000 0.000 0.304 55 C C -0.412 174.557 174.990 -0.034 0.000 1.273 55 C CA -0.712 58.283 59.018 -0.039 0.000 1.537 55 C CB 2.095 29.811 27.740 -0.040 0.000 2.001 55 C HN 0.347 nan 8.230 nan 0.000 0.471 56 V N 2.591 122.485 119.914 -0.033 0.000 2.488 56 V HA 0.432 4.552 4.120 -0.000 0.000 0.293 56 V C -0.680 175.395 176.094 -0.031 0.000 1.027 56 V CA -0.229 62.052 62.300 -0.032 0.000 0.862 56 V CB 1.282 33.088 31.823 -0.029 0.000 1.008 56 V HN 0.680 nan 8.190 nan 0.000 0.428 57 L N 5.797 126.999 121.223 -0.035 0.000 2.325 57 L HA 0.848 5.187 4.340 -0.000 0.000 0.279 57 L C -0.954 175.893 176.870 -0.039 0.000 1.054 57 L CA -0.228 54.593 54.840 -0.032 0.000 0.804 57 L CB 1.539 43.580 42.059 -0.030 0.000 1.200 57 L HN 0.626 nan 8.230 nan 0.000 0.436 58 L N 4.716 125.920 121.223 -0.032 0.000 2.505 58 L HA 0.754 5.094 4.340 -0.000 0.000 0.266 58 L C -0.876 175.972 176.870 -0.037 0.000 0.954 58 L CA -0.367 54.449 54.840 -0.040 0.000 0.852 58 L CB 1.697 43.736 42.059 -0.034 0.000 1.282 58 L HN 0.742 nan 8.230 nan 0.000 0.403 59 A N 4.843 127.639 122.820 -0.041 0.000 2.350 59 A HA 0.358 4.678 4.320 -0.000 0.000 0.293 59 A C 1.240 178.774 177.584 -0.083 0.000 1.231 59 A CA -0.101 51.918 52.037 -0.030 0.000 0.883 59 A CB -0.027 18.969 19.000 -0.006 0.000 1.133 59 A HN 0.964 nan 8.150 nan 0.000 0.533 60 R N 1.496 121.922 120.500 -0.123 0.000 2.103 60 R HA -0.176 4.163 4.340 -0.000 0.000 0.242 60 R C 0.502 176.497 176.300 -0.509 0.000 1.142 60 R CA 1.974 57.884 56.100 -0.317 0.000 0.960 60 R CB -0.137 29.940 30.300 -0.371 0.000 0.858 60 R HN 0.915 nan 8.270 nan 0.000 0.439 61 H N -1.078 117.876 119.070 -0.192 0.000 2.520 61 H HA 0.247 4.803 4.556 -0.000 0.000 0.284 61 H C 0.503 175.701 175.328 -0.216 0.000 1.037 61 H CA 0.610 56.467 56.048 -0.318 0.000 1.168 61 H CB 0.653 29.965 29.762 -0.750 0.000 1.497 61 H HN 0.481 nan 8.280 nan 0.000 0.547 62 G N 1.166 109.933 108.800 -0.055 0.000 2.705 62 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.686 62 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.686 62 G C 0.531 175.450 174.900 0.030 0.000 1.285 62 G CA -0.458 44.636 45.100 -0.009 0.000 0.800 62 G HN 0.341 nan 8.290 nan 0.000 0.611 63 R N 0.040 120.561 120.500 0.034 0.000 2.127 63 R HA -0.105 4.235 4.340 -0.000 0.000 0.238 63 R C 2.223 178.566 176.300 0.072 0.000 1.134 63 R CA 2.062 58.189 56.100 0.046 0.000 0.975 63 R CB -0.072 30.247 30.300 0.032 0.000 0.865 63 R HN 0.696 nan 8.270 nan 0.000 0.447 64 Q N -0.661 119.185 119.800 0.077 0.000 2.220 64 Q HA 0.010 4.349 4.340 -0.000 0.000 0.205 64 Q C -0.830 175.262 176.000 0.152 0.000 0.865 64 Q CA -0.150 55.708 55.803 0.092 0.000 0.960 64 Q CB 0.326 29.104 28.738 0.067 0.000 1.097 64 Q HN 0.375 nan 8.270 nan 0.000 0.493 65 H N 0.767 119.866 119.070 0.049 0.000 2.631 65 H HA -0.186 4.369 4.556 -0.000 0.000 0.322 65 H C 0.180 175.528 175.328 0.034 0.000 1.035 65 H CA 0.884 56.964 56.048 0.054 0.000 1.070 65 H CB -0.621 29.146 29.762 0.010 0.000 1.622 65 H HN 0.376 nan 8.280 nan 0.000 0.373 66 T N 0.233 114.830 114.554 0.072 0.000 3.040 66 T HA 0.303 4.653 4.350 -0.000 0.000 0.266 66 T C 0.647 175.365 174.700 0.031 0.000 1.005 66 T CA 0.043 62.184 62.100 0.068 0.000 0.906 66 T CB 0.536 69.433 68.868 0.048 0.000 1.082 66 T HN 0.353 nan 8.240 nan 0.000 0.531 67 I N 3.488 124.050 120.570 -0.014 0.000 2.362 67 I HA 0.442 4.612 4.170 -0.000 0.000 0.289 67 I C 0.333 176.487 176.117 0.062 0.000 0.994 67 I CA -1.307 59.992 61.300 -0.001 0.000 1.158 67 I CB 1.732 39.701 38.000 -0.052 0.000 1.315 67 I HN 0.265 nan 8.210 nan 0.000 0.451 68 M N 6.378 126.014 119.600 0.059 0.000 2.240 68 M HA 0.388 4.868 4.480 -0.000 0.000 0.333 68 M C -2.031 174.346 176.300 0.128 0.000 1.110 68 M CA -0.836 54.515 55.300 0.084 0.000 1.173 68 M CB 0.314 32.941 32.600 0.046 0.000 1.458 68 M HN 0.146 nan 8.290 nan 0.000 0.458 69 P HA -0.206 nan 4.420 nan 0.000 0.216 69 P C 1.426 178.845 177.300 0.200 0.000 1.154 69 P CA 2.303 65.544 63.100 0.235 0.000 0.865 69 P CB -0.122 31.705 31.700 0.211 0.000 0.789 70 S N -1.285 114.493 115.700 0.129 0.000 2.453 70 S HA -0.051 4.419 4.470 -0.000 0.000 0.231 70 S C 1.543 176.204 174.600 0.102 0.000 1.005 70 S CA 0.875 59.145 58.200 0.117 0.000 0.949 70 S CB -0.693 62.547 63.200 0.066 0.000 0.774 70 S HN 0.193 nan 8.310 nan 0.000 0.510 71 K N 0.900 121.334 120.400 0.056 0.000 2.358 71 K HA 0.318 4.638 4.320 -0.000 0.000 0.197 71 K C -0.457 176.105 176.600 -0.063 0.000 1.025 71 K CA -0.152 56.143 56.287 0.013 0.000 1.104 71 K CB 0.736 33.240 32.500 0.008 0.000 0.855 71 K HN 0.200 nan 8.250 nan 0.000 0.531 72 V N 2.790 122.607 119.914 -0.161 0.000 2.655 72 V HA -0.061 4.059 4.120 -0.000 0.000 0.300 72 V C 0.648 176.468 176.094 -0.458 0.000 1.044 72 V CA -0.161 61.867 62.300 -0.452 0.000 1.095 72 V CB 0.578 31.850 31.823 -0.918 0.000 0.952 72 V HN 0.268 nan 8.190 nan 0.000 0.485 73 N N 3.853 122.357 118.700 -0.327 0.000 2.968 73 N HA 0.120 4.860 4.740 -0.000 0.000 0.271 73 N C 0.647 176.045 175.510 -0.187 0.000 1.174 73 N CA 0.028 52.981 53.050 -0.161 0.000 1.096 73 N CB -0.063 38.387 38.487 -0.062 0.000 1.403 73 N HN 0.615 nan 8.380 nan 0.000 0.522 74 Y N 1.011 121.260 120.300 -0.085 0.000 2.207 74 Y HA -0.229 4.320 4.550 -0.000 0.000 0.287 74 Y C 2.226 178.059 175.900 -0.112 0.000 1.156 74 Y CA 1.362 59.395 58.100 -0.112 0.000 1.182 74 Y CB 0.031 38.391 38.460 -0.166 0.000 0.979 74 Y HN 0.483 nan 8.280 nan 0.000 0.521 75 Q N -0.304 119.487 119.800 -0.014 0.000 2.050 75 Q HA -0.190 4.149 4.340 -0.000 0.000 0.202 75 Q C 2.649 178.736 176.000 0.145 0.000 0.980 75 Q CA 1.476 57.215 55.803 -0.107 0.000 0.840 75 Q CB -0.429 28.092 28.738 -0.362 0.000 0.898 75 Q HN 0.534 nan 8.270 nan 0.000 0.424 76 A N 1.334 124.228 122.820 0.124 0.000 1.902 76 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 76 A C 1.775 179.463 177.584 0.172 0.000 1.181 76 A CA 1.608 53.753 52.037 0.180 0.000 0.623 76 A CB -0.527 18.543 19.000 0.117 0.000 0.818 76 A HN 0.282 nan 8.150 nan 0.000 0.443 77 N N 0.349 119.103 118.700 0.090 0.000 2.058 77 N HA -0.121 4.619 4.740 -0.000 0.000 0.191 77 N C 1.562 177.142 175.510 0.117 0.000 1.037 77 N CA 1.564 54.653 53.050 0.064 0.000 0.848 77 N CB -0.393 38.085 38.487 -0.014 0.000 1.021 77 N HN 0.376 nan 8.380 nan 0.000 0.422 78 I N -0.074 120.599 120.570 0.171 0.000 2.252 78 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 78 I C 2.278 178.511 176.117 0.193 0.000 1.102 78 I CA 0.653 62.073 61.300 0.200 0.000 1.385 78 I CB -1.025 37.135 38.000 0.267 0.000 1.064 78 I HN 0.353 nan 8.210 nan 0.000 0.414 79 W N 2.163 123.501 121.300 0.064 0.000 2.358 79 W HA -0.195 4.464 4.660 -0.000 0.000 0.303 79 W C 2.516 179.009 176.519 -0.043 0.000 1.208 79 W CA 2.073 59.361 57.345 -0.096 0.000 1.274 79 W CB -0.046 29.352 29.460 -0.103 0.000 1.138 79 W HN 0.138 nan 8.180 nan 0.000 0.515 80 A N 0.711 123.662 122.820 0.219 0.000 1.902 80 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 80 A C 2.195 179.786 177.584 0.012 0.000 1.181 80 A CA 1.761 53.871 52.037 0.122 0.000 0.623 80 A CB -1.150 17.919 19.000 0.114 0.000 0.818 80 A HN 0.315 nan 8.150 nan 0.000 0.443 81 L N -0.884 120.342 121.223 0.004 0.000 2.093 81 L HA -0.177 4.162 4.340 -0.000 0.000 0.208 81 L C 2.593 179.413 176.870 -0.084 0.000 1.085 81 L CA 1.746 56.571 54.840 -0.026 0.000 0.755 81 L CB -0.415 41.646 42.059 0.003 0.000 0.904 81 L HN 0.363 nan 8.230 nan 0.000 0.435 82 K N 0.816 121.125 120.400 -0.153 0.000 2.057 82 K HA -0.234 4.086 4.320 -0.000 0.000 0.207 82 K C 1.954 178.386 176.600 -0.279 0.000 1.049 82 K CA 1.526 57.658 56.287 -0.258 0.000 0.931 82 K CB -0.136 32.095 32.500 -0.447 0.000 0.714 82 K HN -0.003 nan 8.250 nan 0.000 0.440 83 E N 0.551 120.572 120.200 -0.298 0.000 2.204 83 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 83 E C 1.329 177.865 176.600 -0.107 0.000 0.989 83 E CA 0.891 57.164 56.400 -0.212 0.000 0.824 83 E CB -0.027 29.595 29.700 -0.129 0.000 0.756 83 E HN 0.270 nan 8.360 nan 0.000 0.477 84 E N -1.039 119.112 120.200 -0.083 0.000 2.427 84 E HA 0.039 4.389 4.350 -0.000 0.000 0.196 84 E C 0.942 177.508 176.600 -0.057 0.000 1.028 84 E CA 0.789 57.158 56.400 -0.052 0.000 0.864 84 E CB 0.299 29.976 29.700 -0.037 0.000 0.813 84 E HN 0.339 nan 8.360 nan 0.000 0.514 85 G N 0.667 109.420 108.800 -0.079 0.000 2.134 85 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.209 85 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.209 85 G C 0.366 175.229 174.900 -0.060 0.000 0.993 85 G CA -0.008 45.050 45.100 -0.070 0.000 0.669 85 G HN 0.242 nan 8.290 nan 0.000 0.519 86 C N 1.599 120.860 119.300 -0.064 0.000 2.648 86 C HA 0.494 4.954 4.460 -0.000 0.000 0.419 86 C C 2.241 177.195 174.990 -0.060 0.000 1.352 86 C CA 0.878 59.868 59.018 -0.047 0.000 1.816 86 C CB 0.337 28.055 27.740 -0.037 0.000 2.598 86 C HN 0.742 nan 8.230 nan 0.000 0.598 87 T N -0.614 113.916 114.554 -0.039 0.000 3.023 87 T HA 0.116 4.466 4.350 -0.000 0.000 0.249 87 T C 0.261 174.789 174.700 -0.285 0.000 1.050 87 T CA 0.646 62.678 62.100 -0.114 0.000 1.088 87 T CB -0.012 68.826 68.868 -0.050 0.000 0.946 87 T HN 0.788 nan 8.240 nan 0.000 0.480 88 H N -0.619 118.349 119.070 -0.171 0.000 2.865 88 H HA 0.772 5.328 4.556 -0.000 0.000 0.372 88 H C -1.396 173.873 175.328 -0.098 0.000 1.173 88 H CA -0.873 55.072 56.048 -0.173 0.000 1.147 88 H CB 2.331 31.918 29.762 -0.292 0.000 1.805 88 H HN 0.006 nan 8.280 nan 0.000 0.553 89 V N 3.362 123.313 119.914 0.061 0.000 2.509 89 V HA 0.281 4.401 4.120 -0.000 0.000 0.289 89 V C -0.688 175.348 176.094 -0.096 0.000 1.026 89 V CA -0.405 61.914 62.300 0.032 0.000 0.872 89 V CB 0.987 32.896 31.823 0.143 0.000 1.017 89 V HN 0.573 nan 8.190 nan 0.000 0.436 90 I N 5.982 126.488 120.570 -0.107 0.000 2.354 90 I HA 0.651 4.821 4.170 -0.000 0.000 0.292 90 I C -0.047 175.985 176.117 -0.141 0.000 0.989 90 I CA -0.843 60.359 61.300 -0.163 0.000 1.188 90 I CB 1.899 39.839 38.000 -0.100 0.000 1.342 90 I HN 0.495 nan 8.210 nan 0.000 0.457 91 V N 2.513 122.312 119.914 -0.192 0.000 3.019 91 V HA 0.838 4.958 4.120 -0.000 0.000 0.317 91 V C -0.111 175.961 176.094 -0.037 0.000 1.094 91 V CA -0.406 61.843 62.300 -0.084 0.000 1.000 91 V CB 1.962 33.762 31.823 -0.038 0.000 1.060 91 V HN 0.802 nan 8.190 nan 0.000 0.443 92 T N -0.614 113.947 114.554 0.012 0.000 2.887 92 T HA 0.786 5.136 4.350 -0.000 0.000 0.288 92 T C -0.345 174.397 174.700 0.069 0.000 1.021 92 T CA -0.280 61.838 62.100 0.031 0.000 1.000 92 T CB 1.580 70.466 68.868 0.030 0.000 1.034 92 T HN 1.469 nan 8.240 nan 0.000 0.467 93 T N 0.230 114.828 114.554 0.074 0.000 3.012 93 T HA 0.637 4.987 4.350 -0.000 0.000 0.330 93 T C -0.795 173.957 174.700 0.087 0.000 1.321 93 T CA -0.240 61.923 62.100 0.105 0.000 1.067 93 T CB 1.145 70.088 68.868 0.125 0.000 1.235 93 T HN 1.216 nan 8.240 nan 0.000 0.479 94 A N 1.957 124.837 122.820 0.100 0.000 2.304 94 A HA 0.859 5.179 4.320 -0.000 0.000 0.271 94 A C 0.511 178.149 177.584 0.089 0.000 1.091 94 A CA -0.044 52.042 52.037 0.081 0.000 0.812 94 A CB -0.426 18.625 19.000 0.084 0.000 1.056 94 A HN 1.889 nan 8.150 nan 0.000 0.489 95 C N -1.365 117.977 119.300 0.070 0.000 3.312 95 C HA 0.839 5.299 4.460 -0.000 0.000 0.332 95 C C 0.184 175.208 174.990 0.056 0.000 1.340 95 C CA -0.188 58.877 59.018 0.078 0.000 1.265 95 C CB 1.037 28.815 27.740 0.063 0.000 1.563 95 C HN 1.573 nan 8.230 nan 0.000 0.471 96 G N 0.687 109.536 108.800 0.081 0.000 2.389 96 G HA2 0.578 4.538 3.960 -0.000 0.000 0.317 96 G HA3 0.578 4.538 3.960 -0.000 0.000 0.317 96 G C -0.429 174.527 174.900 0.093 0.000 1.137 96 G CA 0.014 45.158 45.100 0.073 0.000 0.870 96 G HN 1.457 nan 8.290 nan 0.000 0.496 97 S N 0.765 116.519 115.700 0.090 0.000 2.525 97 S HA 0.337 4.807 4.470 -0.000 0.000 0.278 97 S C 0.843 175.718 174.600 0.458 0.000 1.234 97 S CA -0.770 57.524 58.200 0.157 0.000 1.058 97 S CB 0.610 63.808 63.200 -0.004 0.000 0.983 97 S HN 0.420 nan 8.310 nan 0.000 0.495 98 L N 4.566 125.946 121.223 0.261 0.000 2.857 98 L HA 0.429 4.769 4.340 -0.000 0.000 0.249 98 L C 0.286 177.009 176.870 -0.246 0.000 1.172 98 L CA -0.185 54.661 54.840 0.009 0.000 0.980 98 L CB 0.002 42.003 42.059 -0.095 0.000 1.299 98 L HN 0.428 nan 8.230 nan 0.000 0.535 99 R N -0.049 120.539 120.500 0.148 0.000 2.574 99 R HA 0.171 4.511 4.340 -0.000 0.000 0.288 99 R C 0.399 176.964 176.300 0.441 0.000 1.004 99 R CA -0.496 55.667 56.100 0.104 0.000 0.895 99 R CB 2.076 32.380 30.300 0.008 0.000 1.191 99 R HN -0.186 nan 8.270 nan 0.000 0.444 100 E N 2.530 122.988 120.200 0.431 0.000 2.097 100 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 100 E C 1.321 178.128 176.600 0.345 0.000 1.000 100 E CA 2.096 58.736 56.400 0.399 0.000 0.804 100 E CB 0.324 30.171 29.700 0.245 0.000 0.740 100 E HN 0.622 nan 8.360 nan 0.000 0.454 101 E N 0.465 120.804 120.200 0.232 0.000 2.268 101 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 101 E C 0.416 177.149 176.600 0.222 0.000 0.995 101 E CA 0.559 57.089 56.400 0.216 0.000 0.836 101 E CB -0.336 29.479 29.700 0.192 0.000 0.763 101 E HN 0.387 nan 8.360 nan 0.000 0.491 102 I N 3.019 123.645 120.570 0.094 0.000 2.269 102 I HA 0.083 4.253 4.170 -0.000 0.000 0.293 102 I C 0.259 176.391 176.117 0.025 0.000 1.106 102 I CA -0.259 60.987 61.300 -0.090 0.000 1.248 102 I CB 0.426 38.259 38.000 -0.277 0.000 1.444 102 I HN -0.078 nan 8.210 nan 0.000 0.497 103 Q N 7.204 127.050 119.800 0.077 0.000 2.260 103 Q HA 0.344 4.683 4.340 -0.000 0.000 0.242 103 Q C -2.334 173.578 176.000 -0.147 0.000 0.932 103 Q CA -1.908 53.875 55.803 -0.033 0.000 0.891 103 Q CB 0.639 29.432 28.738 0.092 0.000 1.222 103 Q HN 0.308 nan 8.270 nan 0.000 0.453 104 P HA -0.048 nan 4.420 nan 0.000 0.264 104 P C 0.398 177.654 177.300 -0.073 0.000 1.193 104 P CA 1.125 64.112 63.100 -0.189 0.000 0.763 104 P CB 0.476 32.061 31.700 -0.192 0.000 0.810 105 G N 2.074 110.846 108.800 -0.046 0.000 2.232 105 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.226 105 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.226 105 G C -0.005 174.900 174.900 0.009 0.000 0.996 105 G CA -0.378 44.714 45.100 -0.013 0.000 0.626 105 G HN 0.486 nan 8.290 nan 0.000 0.509 106 D N 0.593 121.008 120.400 0.024 0.000 2.362 106 D HA 0.571 5.211 4.640 -0.000 0.000 0.242 106 D C 0.824 177.171 176.300 0.079 0.000 1.132 106 D CA 0.136 54.185 54.000 0.081 0.000 0.907 106 D CB 1.009 41.921 40.800 0.186 0.000 1.195 106 D HN 0.356 nan 8.370 nan 0.000 0.429 107 I N 0.943 121.570 120.570 0.096 0.000 2.460 107 I HA 0.302 4.472 4.170 -0.000 0.000 0.298 107 I C -0.511 175.680 176.117 0.122 0.000 0.989 107 I CA -0.864 60.479 61.300 0.072 0.000 1.173 107 I CB 1.698 39.719 38.000 0.035 0.000 1.338 107 I HN -0.091 nan 8.210 nan 0.000 0.456 108 V N 6.662 126.618 119.914 0.071 0.000 2.443 108 V HA 0.307 4.426 4.120 -0.000 0.000 0.293 108 V C -0.023 176.068 176.094 -0.005 0.000 1.021 108 V CA -0.548 61.789 62.300 0.063 0.000 0.848 108 V CB 1.837 33.665 31.823 0.009 0.000 0.998 108 V HN 0.409 nan 8.190 nan 0.000 0.424 109 I N 6.383 126.947 120.570 -0.010 0.000 2.213 109 I HA 0.219 4.389 4.170 -0.000 0.000 0.295 109 I C 0.733 176.763 176.117 -0.145 0.000 1.172 109 I CA 0.024 61.284 61.300 -0.068 0.000 1.443 109 I CB -0.105 37.877 38.000 -0.031 0.000 1.491 109 I HN 0.621 nan 8.210 nan 0.000 0.652 110 I N 2.473 122.899 120.570 -0.240 0.000 2.880 110 I HA 0.023 4.192 4.170 -0.000 0.000 0.296 110 I C 0.884 176.612 176.117 -0.648 0.000 1.220 110 I CA 0.390 61.469 61.300 -0.368 0.000 1.435 110 I CB 0.577 38.363 38.000 -0.357 0.000 1.339 110 I HN 0.465 nan 8.210 nan 0.000 0.583 111 D N 2.750 122.933 120.400 -0.362 0.000 2.500 111 D HA 0.111 4.751 4.640 -0.000 0.000 0.218 111 D C 0.293 176.708 176.300 0.193 0.000 1.140 111 D CA 0.080 53.997 54.000 -0.139 0.000 0.830 111 D CB 0.583 41.383 40.800 0.001 0.000 1.055 111 D HN 0.645 nan 8.370 nan 0.000 0.512 112 Q N -0.124 119.778 119.800 0.170 0.000 2.565 112 Q HA 0.524 4.863 4.340 -0.000 0.000 0.294 112 Q C -1.226 174.981 176.000 0.345 0.000 1.005 112 Q CA -0.736 55.214 55.803 0.245 0.000 0.771 112 Q CB 2.626 31.393 28.738 0.050 0.000 1.486 112 Q HN 0.197 nan 8.270 nan 0.000 0.422 113 F N -1.413 118.663 119.950 0.210 0.000 2.645 113 F HA 0.788 5.314 4.527 -0.000 0.000 0.310 113 F C -1.371 174.470 175.800 0.069 0.000 1.102 113 F CA -1.099 56.986 58.000 0.142 0.000 0.952 113 F CB 1.183 40.279 39.000 0.159 0.000 1.326 113 F HN 0.362 nan 8.300 nan 0.000 0.456 114 I N 2.128 122.910 120.570 0.354 0.000 2.468 114 I HA 0.226 4.396 4.170 -0.000 0.000 0.285 114 I C -1.274 175.012 176.117 0.282 0.000 1.039 114 I CA -0.620 60.821 61.300 0.234 0.000 1.074 114 I CB 1.663 39.766 38.000 0.172 0.000 1.228 114 I HN 0.588 nan 8.210 nan 0.000 0.436 115 D N 5.994 126.570 120.400 0.294 0.000 2.348 115 D HA 0.216 4.855 4.640 -0.000 0.000 0.253 115 D C 0.444 176.813 176.300 0.115 0.000 1.161 115 D CA 0.141 54.238 54.000 0.162 0.000 0.876 115 D CB 1.046 41.936 40.800 0.150 0.000 1.160 115 D HN 0.322 nan 8.370 nan 0.000 0.459 116 R N 2.034 122.578 120.500 0.073 0.000 2.590 116 R HA 0.109 4.449 4.340 -0.000 0.000 0.410 116 R C 0.019 176.361 176.300 0.069 0.000 1.010 116 R CA -0.174 55.991 56.100 0.109 0.000 1.155 116 R CB 0.198 30.563 30.300 0.109 0.000 1.455 116 R HN 0.571 nan 8.270 nan 0.000 0.567 117 T N -1.763 112.803 114.554 0.020 0.000 2.882 117 T HA 0.259 4.609 4.350 -0.000 0.000 0.287 117 T C 1.258 175.965 174.700 0.012 0.000 1.014 117 T CA 0.114 62.213 62.100 -0.001 0.000 1.049 117 T CB 1.862 70.692 68.868 -0.063 0.000 1.001 117 T HN 0.154 nan 8.240 nan 0.000 0.525 118 T N -2.105 112.457 114.554 0.013 0.000 3.048 118 T HA 0.170 4.520 4.350 -0.000 0.000 0.254 118 T C 1.148 175.854 174.700 0.011 0.000 0.942 118 T CA -0.207 61.904 62.100 0.019 0.000 0.931 118 T CB -0.074 68.814 68.868 0.035 0.000 1.220 118 T HN 0.723 nan 8.240 nan 0.000 0.503 119 M N 1.122 120.729 119.600 0.010 0.000 3.043 119 M HA 0.574 5.053 4.480 -0.000 0.000 0.309 119 M C -0.683 175.623 176.300 0.010 0.000 1.202 119 M CA -0.606 54.702 55.300 0.013 0.000 0.869 119 M CB 0.120 32.733 32.600 0.022 0.000 1.327 119 M HN -0.087 nan 8.290 nan 0.000 0.524 120 R N 0.955 121.446 120.500 -0.015 0.000 2.513 120 R HA 0.612 4.952 4.340 -0.000 0.000 0.301 120 R C -2.877 173.390 176.300 -0.056 0.000 0.968 120 R CA -1.636 54.447 56.100 -0.029 0.000 0.872 120 R CB 1.426 31.675 30.300 -0.085 0.000 1.177 120 R HN 0.080 nan 8.270 nan 0.000 0.444 121 P HA 0.053 nan 4.420 nan 0.000 0.271 121 P C -0.367 176.847 177.300 -0.144 0.000 1.233 121 P CA -0.006 63.059 63.100 -0.059 0.000 0.764 121 P CB 0.757 32.443 31.700 -0.023 0.000 0.825 122 Q N 0.347 120.055 119.800 -0.154 0.000 2.219 122 Q HA 0.213 4.553 4.340 -0.000 0.000 0.209 122 Q C 0.192 176.038 176.000 -0.256 0.000 0.854 122 Q CA 0.101 55.769 55.803 -0.225 0.000 0.960 122 Q CB 0.752 29.383 28.738 -0.179 0.000 1.116 122 Q HN 0.355 nan 8.270 nan 0.000 0.500 123 S N -1.186 114.374 115.700 -0.233 0.000 2.564 123 S HA 0.411 4.880 4.470 -0.000 0.000 0.274 123 S C -0.469 174.001 174.600 -0.216 0.000 1.124 123 S CA -0.585 57.498 58.200 -0.195 0.000 0.869 123 S CB 0.666 63.867 63.200 0.002 0.000 1.105 123 S HN 0.114 nan 8.310 nan 0.000 0.472 124 F N 1.482 121.406 119.950 -0.043 0.000 2.512 124 F HA 0.272 4.799 4.527 -0.000 0.000 0.296 124 F C 0.465 176.230 175.800 -0.059 0.000 1.110 124 F CA 0.301 58.156 58.000 -0.241 0.000 1.446 124 F CB -0.156 38.678 39.000 -0.276 0.000 1.092 124 F HN 0.557 nan 8.300 nan 0.000 0.554 125 Y N 1.382 121.824 120.300 0.237 0.000 2.667 125 Y HA 0.138 4.688 4.550 -0.000 0.000 0.340 125 Y C 0.930 176.906 175.900 0.127 0.000 1.303 125 Y CA -1.199 57.008 58.100 0.178 0.000 1.769 125 Y CB -0.959 37.560 38.460 0.098 0.000 1.804 125 Y HN 0.093 nan 8.280 nan 0.000 0.451 126 D N -1.296 119.261 120.400 0.262 0.000 2.349 126 D HA 0.135 4.775 4.640 -0.000 0.000 0.214 126 D C 1.804 178.191 176.300 0.146 0.000 1.063 126 D CA 0.456 54.573 54.000 0.196 0.000 0.847 126 D CB 0.162 41.094 40.800 0.219 0.000 0.933 126 D HN 0.495 nan 8.370 nan 0.000 0.513 127 G N 0.310 109.199 108.800 0.147 0.000 2.179 127 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.260 127 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.260 127 G C 0.865 175.775 174.900 0.017 0.000 0.977 127 G CA 0.672 45.821 45.100 0.082 0.000 0.641 127 G HN 0.809 nan 8.290 nan 0.000 0.533 128 S N -1.088 114.603 115.700 -0.014 0.000 2.730 128 S HA 0.508 4.978 4.470 -0.000 0.000 0.244 128 S C 0.052 174.343 174.600 -0.514 0.000 1.022 128 S CA -0.005 58.062 58.200 -0.222 0.000 1.014 128 S CB 0.339 63.383 63.200 -0.259 0.000 0.963 128 S HN 0.571 nan 8.310 nan 0.000 0.540 129 H N 1.204 120.187 119.070 -0.144 0.000 2.689 129 H HA 0.468 5.024 4.556 -0.000 0.000 0.346 129 H C 0.945 176.169 175.328 -0.173 0.000 1.037 129 H CA -0.179 55.713 56.048 -0.259 0.000 1.234 129 H CB 2.008 31.479 29.762 -0.485 0.000 1.572 129 H HN 0.207 nan 8.280 nan 0.000 0.524 130 S N 0.593 116.249 115.700 -0.072 0.000 2.447 130 S HA -0.183 4.287 4.470 -0.000 0.000 0.233 130 S C 1.912 176.504 174.600 -0.013 0.000 1.006 130 S CA 0.930 59.109 58.200 -0.036 0.000 0.957 130 S CB -0.610 62.563 63.200 -0.043 0.000 0.773 130 S HN 0.809 nan 8.310 nan 0.000 0.507 131 C N 0.570 119.840 119.300 -0.049 0.000 2.500 131 C HA 0.710 5.169 4.460 -0.000 0.000 0.273 131 C C 1.265 176.277 174.990 0.037 0.000 1.428 131 C CA -0.602 58.423 59.018 0.012 0.000 1.766 131 C CB -1.691 26.014 27.740 -0.058 0.000 1.817 131 C HN 0.673 nan 8.230 nan 0.000 0.543 132 A N 0.818 123.599 122.820 -0.066 0.000 2.984 132 A HA 0.611 4.931 4.320 -0.000 0.000 0.320 132 A C -0.264 177.291 177.584 -0.048 0.000 1.142 132 A CA -0.429 51.436 52.037 -0.287 0.000 0.772 132 A CB 0.201 18.832 19.000 -0.616 0.000 1.195 132 A HN 0.559 nan 8.150 nan 0.000 0.459 133 R N 0.761 121.368 120.500 0.178 0.000 2.404 133 R HA 0.698 5.038 4.340 -0.000 0.000 0.291 133 R C 0.718 177.230 176.300 0.353 0.000 1.025 133 R CA 0.683 56.921 56.100 0.230 0.000 0.991 133 R CB 1.371 31.755 30.300 0.140 0.000 1.053 133 R HN 1.484 nan 8.270 nan 0.000 0.479 134 G N 0.395 109.340 108.800 0.242 0.000 2.549 134 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.404 134 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.404 134 G C -1.245 173.725 174.900 0.117 0.000 1.292 134 G CA -0.938 44.252 45.100 0.149 0.000 0.935 134 G HN 0.428 nan 8.290 nan 0.000 0.512 135 V N -0.240 119.656 119.914 -0.031 0.000 2.370 135 V HA 0.540 4.660 4.120 -0.000 0.000 0.283 135 V C 0.565 176.438 176.094 -0.367 0.000 1.023 135 V CA -0.184 62.025 62.300 -0.152 0.000 0.857 135 V CB 1.135 32.868 31.823 -0.149 0.000 0.985 135 V HN 1.294 nan 8.190 nan 0.000 0.443 136 C N 6.371 125.404 119.300 -0.445 0.000 2.281 136 C HA 0.544 5.004 4.460 -0.000 0.000 0.325 136 C C -0.020 174.713 174.990 -0.428 0.000 1.282 136 C CA -0.435 58.278 59.018 -0.508 0.000 1.640 136 C CB -0.419 26.910 27.740 -0.684 0.000 2.288 136 C HN 0.913 nan 8.230 nan 0.000 0.507 137 H N 5.887 124.903 119.070 -0.091 0.000 2.572 137 H HA 0.300 4.856 4.556 -0.000 0.000 0.248 137 H C -0.022 175.278 175.328 -0.046 0.000 1.397 137 H CA -0.339 55.680 56.048 -0.049 0.000 1.319 137 H CB 0.650 30.392 29.762 -0.033 0.000 1.452 137 H HN 0.639 nan 8.280 nan 0.000 0.535 138 I N 4.314 124.904 120.570 0.034 0.000 2.556 138 I HA 0.116 4.285 4.170 -0.000 0.000 0.284 138 I C -1.933 174.198 176.117 0.023 0.000 1.114 138 I CA -1.761 59.546 61.300 0.011 0.000 1.418 138 I CB 0.710 38.702 38.000 -0.014 0.000 1.394 138 I HN 0.230 nan 8.210 nan 0.000 0.552 139 P HA 0.233 nan 4.420 nan 0.000 0.275 139 P C -0.186 177.115 177.300 0.000 0.000 1.227 139 P CA -0.119 62.986 63.100 0.009 0.000 0.781 139 P CB 0.518 32.225 31.700 0.011 0.000 0.906 140 M N 1.237 120.831 119.600 -0.010 0.000 2.504 140 M HA 0.171 4.651 4.480 -0.000 0.000 0.370 140 M C 1.288 177.546 176.300 -0.069 0.000 1.110 140 M CA -0.215 55.072 55.300 -0.022 0.000 0.938 140 M CB -0.196 32.408 32.600 0.008 0.000 1.460 140 M HN 0.390 nan 8.290 nan 0.000 0.535 141 A N 1.013 123.806 122.820 -0.044 0.000 1.908 141 A HA -0.123 4.196 4.320 -0.000 0.000 0.218 141 A C 1.237 178.809 177.584 -0.021 0.000 1.181 141 A CA 1.558 53.569 52.037 -0.043 0.000 0.627 141 A CB -0.118 18.870 19.000 -0.020 0.000 0.818 141 A HN 0.538 nan 8.150 nan 0.000 0.445 142 E N -0.714 119.493 120.200 0.011 0.000 2.795 142 E HA 0.300 4.650 4.350 -0.000 0.000 0.226 142 E C -2.196 174.445 176.600 0.068 0.000 1.088 142 E CA -1.833 54.606 56.400 0.064 0.000 0.812 142 E CB 0.998 30.741 29.700 0.070 0.000 1.328 142 E HN 0.184 nan 8.360 nan 0.000 0.410 143 P HA -0.069 nan 4.420 nan 0.000 0.218 143 P C -0.421 176.739 177.300 -0.232 0.000 1.148 143 P CA 1.058 64.095 63.100 -0.105 0.000 0.822 143 P CB 0.114 31.747 31.700 -0.111 0.000 0.784 144 F N -1.991 118.066 119.950 0.179 0.000 2.458 144 F HA 0.322 4.849 4.527 -0.000 0.000 0.330 144 F C 0.724 176.619 175.800 0.159 0.000 1.082 144 F CA -1.434 56.694 58.000 0.213 0.000 0.995 144 F CB 0.278 39.403 39.000 0.209 0.000 1.170 144 F HN -0.226 nan 8.300 nan 0.000 0.478 145 C N 5.683 125.184 119.300 0.334 0.000 2.657 145 C HA 0.156 4.616 4.460 -0.000 0.000 0.404 145 C C -1.069 174.071 174.990 0.250 0.000 1.369 145 C CA -1.259 57.911 59.018 0.253 0.000 1.665 145 C CB -0.210 27.671 27.740 0.236 0.000 2.453 145 C HN 0.639 nan 8.230 nan 0.000 0.599 146 P HA -0.102 nan 4.420 nan 0.000 0.216 146 P C 1.360 178.763 177.300 0.170 0.000 1.153 146 P CA 1.525 64.723 63.100 0.164 0.000 0.848 146 P CB 0.046 31.820 31.700 0.124 0.000 0.787 147 K N -0.832 119.698 120.400 0.217 0.000 2.057 147 K HA -0.011 4.308 4.320 -0.000 0.000 0.206 147 K C 2.053 178.882 176.600 0.381 0.000 1.050 147 K CA 1.498 57.927 56.287 0.237 0.000 0.935 147 K CB -1.605 31.000 32.500 0.176 0.000 0.715 147 K HN 0.174 nan 8.250 nan 0.000 0.439 148 T N 1.371 116.199 114.554 0.457 0.000 2.777 148 T HA -0.068 4.282 4.350 -0.000 0.000 0.266 148 T C 2.023 176.842 174.700 0.199 0.000 1.040 148 T CA 1.065 63.375 62.100 0.350 0.000 1.141 148 T CB -0.058 68.959 68.868 0.248 0.000 0.868 148 T HN 0.244 nan 8.240 nan 0.000 0.444 149 R N 0.849 121.452 120.500 0.171 0.000 2.096 149 R HA -0.076 4.264 4.340 -0.000 0.000 0.235 149 R C 2.591 178.943 176.300 0.087 0.000 1.127 149 R CA 1.390 57.553 56.100 0.104 0.000 0.968 149 R CB -0.225 30.131 30.300 0.093 0.000 0.861 149 R HN 0.555 nan 8.270 nan 0.000 0.440 150 E N 0.730 120.993 120.200 0.105 0.000 2.077 150 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 150 E C 1.816 178.460 176.600 0.073 0.000 0.989 150 E CA 1.434 57.880 56.400 0.077 0.000 0.800 150 E CB 0.159 29.903 29.700 0.073 0.000 0.746 150 E HN 0.115 nan 8.360 nan 0.000 0.452 151 V N 1.290 121.268 119.914 0.106 0.000 2.427 151 V HA -0.245 3.874 4.120 -0.000 0.000 0.248 151 V C 2.482 178.611 176.094 0.059 0.000 1.051 151 V CA 1.373 63.729 62.300 0.093 0.000 1.048 151 V CB -0.459 31.451 31.823 0.145 0.000 0.666 151 V HN 0.318 nan 8.190 nan 0.000 0.456 152 L N -0.638 120.618 121.223 0.055 0.000 2.017 152 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 152 L C 2.379 179.261 176.870 0.019 0.000 1.073 152 L CA 1.727 56.584 54.840 0.028 0.000 0.745 152 L CB -0.465 41.606 42.059 0.019 0.000 0.894 152 L HN 0.250 nan 8.230 nan 0.000 0.432 153 I N -0.638 119.946 120.570 0.023 0.000 2.179 153 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 153 I C 2.556 178.679 176.117 0.010 0.000 1.088 153 I CA 1.079 62.387 61.300 0.013 0.000 1.357 153 I CB -0.293 37.717 38.000 0.017 0.000 1.051 153 I HN 0.258 nan 8.210 nan 0.000 0.409 154 E N 0.326 120.536 120.200 0.017 0.000 2.150 154 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 154 E C 2.248 178.854 176.600 0.009 0.000 0.985 154 E CA 1.382 57.789 56.400 0.012 0.000 0.814 154 E CB -0.465 29.245 29.700 0.017 0.000 0.752 154 E HN 0.443 nan 8.360 nan 0.000 0.466 155 T N 1.053 115.615 114.554 0.012 0.000 2.857 155 T HA -0.038 4.312 4.350 -0.000 0.000 0.266 155 T C 1.922 176.623 174.700 0.002 0.000 1.048 155 T CA 1.200 63.305 62.100 0.008 0.000 1.139 155 T CB -0.112 68.763 68.868 0.010 0.000 0.874 155 T HN 0.250 nan 8.240 nan 0.000 0.455 156 A N 1.727 124.547 122.820 0.000 0.000 1.933 156 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 156 A C 2.229 179.807 177.584 -0.010 0.000 1.175 156 A CA 1.766 53.800 52.037 -0.005 0.000 0.628 156 A CB -0.488 18.508 19.000 -0.008 0.000 0.814 156 A HN 0.455 nan 8.150 nan 0.000 0.444 157 K N -0.045 120.349 120.400 -0.009 0.000 2.057 157 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 157 K C 1.905 178.501 176.600 -0.008 0.000 1.050 157 K CA 1.541 57.821 56.287 -0.012 0.000 0.935 157 K CB -0.174 32.320 32.500 -0.010 0.000 0.715 157 K HN 0.420 nan 8.250 nan 0.000 0.439 158 K N 0.411 120.809 120.400 -0.004 0.000 2.209 158 K HA -0.072 4.248 4.320 -0.000 0.000 0.204 158 K C 1.863 178.461 176.600 -0.003 0.000 1.048 158 K CA 0.930 57.216 56.287 -0.002 0.000 0.940 158 K CB 0.033 32.533 32.500 0.001 0.000 0.729 158 K HN 0.217 nan 8.250 nan 0.000 0.451 159 L N -0.399 120.822 121.223 -0.004 0.000 2.558 159 L HA 0.086 4.426 4.340 -0.000 0.000 0.225 159 L C 1.044 177.910 176.870 -0.006 0.000 1.128 159 L CA 0.291 55.129 54.840 -0.004 0.000 0.868 159 L CB -0.013 42.044 42.059 -0.004 0.000 1.006 159 L HN 0.378 nan 8.230 nan 0.000 0.454 160 G N 0.928 109.723 108.800 -0.009 0.000 2.160 160 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.251 160 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.251 160 G C 0.130 175.022 174.900 -0.014 0.000 1.008 160 G CA -0.071 45.022 45.100 -0.011 0.000 0.724 160 G HN 0.234 nan 8.290 nan 0.000 0.514 161 L N -0.252 120.962 121.223 -0.015 0.000 2.375 161 L HA 0.446 4.785 4.340 -0.000 0.000 0.271 161 L C 1.391 178.243 176.870 -0.031 0.000 1.107 161 L CA -0.901 53.930 54.840 -0.016 0.000 0.806 161 L CB 0.731 42.784 42.059 -0.010 0.000 1.146 161 L HN 0.094 nan 8.230 nan 0.000 0.447 162 R N 1.460 121.942 120.500 -0.030 0.000 2.351 162 R HA 0.223 4.563 4.340 -0.000 0.000 0.318 162 R C -0.816 175.442 176.300 -0.070 0.000 1.055 162 R CA -0.019 56.044 56.100 -0.061 0.000 0.968 162 R CB 0.427 30.710 30.300 -0.028 0.000 0.974 162 R HN 0.524 nan 8.270 nan 0.000 0.439 163 C N 4.559 123.773 119.300 -0.144 0.000 2.701 163 C HA 0.328 4.788 4.460 -0.000 0.000 0.336 163 C C -0.736 174.126 174.990 -0.213 0.000 1.123 163 C CA -0.751 58.207 59.018 -0.099 0.000 1.326 163 C CB 1.091 28.806 27.740 -0.042 0.000 1.833 163 C HN 0.804 nan 8.230 nan 0.000 0.473 164 H N 3.833 122.902 119.070 -0.002 0.000 2.517 164 H HA 0.205 4.761 4.556 -0.000 0.000 0.317 164 H C 0.982 176.304 175.328 -0.010 0.000 1.080 164 H CA -0.051 55.997 56.048 -0.000 0.000 1.301 164 H CB 1.933 31.697 29.762 0.003 0.000 1.425 164 H HN 0.756 nan 8.280 nan 0.000 0.471 165 S N 2.609 118.350 115.700 0.069 0.000 2.507 165 S HA -0.067 4.403 4.470 -0.000 0.000 0.235 165 S C 0.789 175.407 174.600 0.031 0.000 0.988 165 S CA 0.765 58.987 58.200 0.037 0.000 0.944 165 S CB 0.069 63.283 63.200 0.023 0.000 0.762 165 S HN 0.665 nan 8.310 nan 0.000 0.526 166 K N -1.331 119.095 120.400 0.044 0.000 2.571 166 K HA 0.671 4.991 4.320 -0.000 0.000 0.289 166 K C -0.838 175.765 176.600 0.004 0.000 1.028 166 K CA -1.025 55.268 56.287 0.009 0.000 0.895 166 K CB 1.152 33.661 32.500 0.016 0.000 1.534 166 K HN 0.012 nan 8.250 nan 0.000 0.421 167 G N 0.280 109.065 108.800 -0.025 0.000 2.402 167 G HA2 0.309 4.268 3.960 -0.000 0.000 0.301 167 G HA3 0.309 4.268 3.960 -0.000 0.000 0.301 167 G C -1.671 173.217 174.900 -0.020 0.000 1.615 167 G CA -0.780 44.306 45.100 -0.024 0.000 0.889 167 G HN 0.453 nan 8.290 nan 0.000 0.647 168 T N 1.756 116.316 114.554 0.009 0.000 2.749 168 T HA 0.500 4.850 4.350 -0.000 0.000 0.287 168 T C 0.231 174.969 174.700 0.064 0.000 0.970 168 T CA -0.175 61.953 62.100 0.047 0.000 0.980 168 T CB 1.202 70.100 68.868 0.049 0.000 0.924 168 T HN 0.594 nan 8.240 nan 0.000 0.456 169 M N 5.310 124.981 119.600 0.117 0.000 2.113 169 M HA 0.472 4.952 4.480 -0.000 0.000 0.352 169 M C -0.693 175.680 176.300 0.123 0.000 1.170 169 M CA -0.714 54.655 55.300 0.115 0.000 1.053 169 M CB 0.836 33.527 32.600 0.152 0.000 1.601 169 M HN 0.396 nan 8.290 nan 0.000 0.459 170 V N 6.357 126.281 119.914 0.016 0.000 2.383 170 V HA 0.524 4.644 4.120 -0.000 0.000 0.275 170 V C -0.563 175.477 176.094 -0.090 0.000 1.036 170 V CA -0.044 62.210 62.300 -0.077 0.000 0.889 170 V CB 1.189 32.796 31.823 -0.360 0.000 0.985 170 V HN 0.931 nan 8.190 nan 0.000 0.459 171 T N 9.055 123.587 114.554 -0.037 0.000 2.753 171 T HA 0.465 4.815 4.350 -0.000 0.000 0.297 171 T C 0.055 174.727 174.700 -0.047 0.000 0.981 171 T CA -0.079 61.999 62.100 -0.037 0.000 0.956 171 T CB 0.307 69.140 68.868 -0.059 0.000 0.936 171 T HN 0.732 nan 8.240 nan 0.000 0.463 172 I N 0.327 120.879 120.570 -0.029 0.000 2.677 172 I HA 0.587 4.757 4.170 -0.000 0.000 0.305 172 I C 1.533 177.667 176.117 0.029 0.000 0.988 172 I CA -0.783 60.526 61.300 0.015 0.000 1.260 172 I CB 1.132 39.173 38.000 0.067 0.000 1.410 172 I HN 0.332 nan 8.210 nan 0.000 0.523 173 E N 3.093 123.319 120.200 0.044 0.000 2.072 173 E HA 0.147 4.497 4.350 -0.000 0.000 0.191 173 E C 1.006 177.624 176.600 0.030 0.000 0.985 173 E CA 1.522 57.943 56.400 0.034 0.000 0.801 173 E CB -0.458 29.266 29.700 0.040 0.000 0.750 173 E HN 1.098 nan 8.360 nan 0.000 0.452 174 G N -0.158 108.655 108.800 0.022 0.000 2.698 174 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.233 174 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.233 174 G C -1.468 173.422 174.900 -0.017 0.000 1.352 174 G CA 0.050 45.138 45.100 -0.020 0.000 0.879 174 G HN 0.281 nan 8.290 nan 0.000 0.567 175 P HA 0.047 nan 4.420 nan 0.000 0.233 175 P C 0.951 178.117 177.300 -0.224 0.000 1.167 175 P CA 0.800 63.833 63.100 -0.111 0.000 0.770 175 P CB -0.057 31.594 31.700 -0.081 0.000 0.837 176 R N -0.361 120.053 120.500 -0.144 0.000 2.694 176 R HA 0.216 4.555 4.340 -0.000 0.000 0.268 176 R C -0.312 175.892 176.300 -0.159 0.000 1.061 176 R CA -0.414 55.600 56.100 -0.143 0.000 1.133 176 R CB -0.063 30.223 30.300 -0.022 0.000 1.020 176 R HN -0.197 nan 8.270 nan 0.000 0.475 177 F N 0.475 120.451 119.950 0.042 0.000 2.375 177 F HA 0.191 4.717 4.527 -0.000 0.000 0.313 177 F C 0.919 176.755 175.800 0.060 0.000 1.176 177 F CA -0.248 57.784 58.000 0.054 0.000 1.142 177 F CB 0.938 39.963 39.000 0.042 0.000 1.275 177 F HN 0.556 nan 8.300 nan 0.000 0.544 178 S N -0.036 115.855 115.700 0.319 0.000 2.593 178 S HA 0.294 4.763 4.470 -0.000 0.000 0.269 178 S C -0.090 174.563 174.600 0.088 0.000 1.334 178 S CA -0.869 57.448 58.200 0.195 0.000 1.015 178 S CB 0.743 64.096 63.200 0.255 0.000 0.912 178 S HN 0.656 nan 8.310 nan 0.000 0.541 179 S N 1.141 116.838 115.700 -0.006 0.000 2.645 179 S HA 0.323 4.792 4.470 -0.000 0.000 0.266 179 S C 1.034 175.534 174.600 -0.166 0.000 1.258 179 S CA -0.732 57.425 58.200 -0.072 0.000 0.990 179 S CB 0.680 63.826 63.200 -0.090 0.000 0.967 179 S HN 0.755 nan 8.310 nan 0.000 0.556 180 R N 0.338 120.697 120.500 -0.234 0.000 2.092 180 R HA -0.055 4.285 4.340 -0.000 0.000 0.231 180 R C 2.303 178.210 176.300 -0.655 0.000 1.119 180 R CA 1.379 57.211 56.100 -0.447 0.000 0.970 180 R CB -1.045 28.973 30.300 -0.470 0.000 0.864 180 R HN 0.833 nan 8.270 nan 0.000 0.440 181 A N 0.886 123.450 122.820 -0.427 0.000 1.902 181 A HA -0.181 4.138 4.320 -0.000 0.000 0.217 181 A C 1.881 179.247 177.584 -0.363 0.000 1.181 181 A CA 1.629 53.470 52.037 -0.326 0.000 0.623 181 A CB -0.394 18.497 19.000 -0.183 0.000 0.818 181 A HN 0.509 nan 8.150 nan 0.000 0.443 182 E N -0.739 119.206 120.200 -0.427 0.000 2.072 182 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 182 E C 2.285 178.294 176.600 -0.985 0.000 0.985 182 E CA 1.088 57.033 56.400 -0.760 0.000 0.801 182 E CB -0.187 29.163 29.700 -0.584 0.000 0.750 182 E HN 0.560 nan 8.360 nan 0.000 0.452 183 S N -0.127 115.298 115.700 -0.459 0.000 2.359 183 S HA -0.154 4.316 4.470 -0.000 0.000 0.224 183 S C 1.678 176.259 174.600 -0.031 0.000 1.035 183 S CA 1.002 59.123 58.200 -0.132 0.000 1.018 183 S CB -0.191 63.039 63.200 0.050 0.000 0.876 183 S HN 0.162 nan 8.310 nan 0.000 0.448 184 F N 1.594 121.432 119.950 -0.188 0.000 2.102 184 F HA -0.001 4.526 4.527 -0.000 0.000 0.298 184 F C 2.411 178.041 175.800 -0.285 0.000 1.105 184 F CA 1.051 58.949 58.000 -0.170 0.000 1.239 184 F CB -1.364 37.569 39.000 -0.110 0.000 0.991 184 F HN 0.305 nan 8.300 nan 0.000 0.474 185 M N -0.877 118.576 119.600 -0.245 0.000 2.108 185 M HA -0.272 4.208 4.480 -0.000 0.000 0.261 185 M C 2.143 177.999 176.300 -0.740 0.000 1.066 185 M CA 1.944 56.935 55.300 -0.515 0.000 1.107 185 M CB -0.446 31.732 32.600 -0.702 0.000 1.356 185 M HN -0.005 nan 8.290 nan 0.000 0.406 186 F N 0.638 120.221 119.950 -0.613 0.000 2.161 186 F HA -0.143 4.384 4.527 -0.000 0.000 0.300 186 F C 2.477 178.151 175.800 -0.210 0.000 1.089 186 F CA 1.322 59.029 58.000 -0.489 0.000 1.282 186 F CB -1.159 37.687 39.000 -0.256 0.000 1.010 186 F HN 0.193 nan 8.300 nan 0.000 0.485 187 R N -0.240 120.239 120.500 -0.035 0.000 2.081 187 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 187 R C 2.323 178.607 176.300 -0.027 0.000 1.131 187 R CA 1.997 58.042 56.100 -0.091 0.000 0.960 187 R CB -0.857 29.299 30.300 -0.240 0.000 0.856 187 R HN 0.427 nan 8.270 nan 0.000 0.436 188 T N -2.361 112.182 114.554 -0.018 0.000 2.915 188 T HA -0.126 4.224 4.350 -0.000 0.000 0.269 188 T C 1.292 176.144 174.700 0.254 0.000 1.071 188 T CA 0.590 62.735 62.100 0.075 0.000 1.132 188 T CB -0.136 68.777 68.868 0.075 0.000 0.878 188 T HN 0.274 nan 8.240 nan 0.000 0.479 189 W N 1.923 123.259 121.300 0.061 0.000 2.800 189 W HA 0.476 5.136 4.660 -0.000 0.000 0.249 189 W C 1.942 178.482 176.519 0.036 0.000 1.294 189 W CA -0.025 57.360 57.345 0.067 0.000 1.402 189 W CB -0.993 28.544 29.460 0.129 0.000 1.126 189 W HN 0.578 nan 8.180 nan 0.000 0.652 190 G N -0.759 108.175 108.800 0.225 0.000 2.144 190 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.218 190 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.218 190 G C 0.387 175.345 174.900 0.097 0.000 0.988 190 G CA -0.297 44.873 45.100 0.117 0.000 0.659 190 G HN 0.439 nan 8.290 nan 0.000 0.522 191 A N -0.132 122.763 122.820 0.125 0.000 2.388 191 A HA 0.630 4.950 4.320 -0.000 0.000 0.257 191 A C 0.975 178.571 177.584 0.020 0.000 1.095 191 A CA 0.651 52.736 52.037 0.080 0.000 0.791 191 A CB 0.459 19.510 19.000 0.086 0.000 1.029 191 A HN 0.172 nan 8.150 nan 0.000 0.489 192 D N -0.150 120.255 120.400 0.008 0.000 2.470 192 D HA 0.176 4.816 4.640 -0.000 0.000 0.238 192 D C 0.449 176.746 176.300 -0.006 0.000 1.054 192 D CA 1.301 55.289 54.000 -0.020 0.000 0.896 192 D CB 0.560 41.341 40.800 -0.031 0.000 1.118 192 D HN 0.479 nan 8.370 nan 0.000 0.497 193 V N -0.929 118.992 119.914 0.012 0.000 3.159 193 V HA 0.637 4.757 4.120 -0.000 0.000 0.308 193 V C -0.828 175.289 176.094 0.038 0.000 1.190 193 V CA -1.159 61.160 62.300 0.031 0.000 1.037 193 V CB 3.010 34.842 31.823 0.014 0.000 1.060 193 V HN -0.046 nan 8.190 nan 0.000 0.437 194 I N 2.735 123.342 120.570 0.061 0.000 2.619 194 I HA 0.739 4.909 4.170 -0.000 0.000 0.292 194 I C -1.293 174.875 176.117 0.085 0.000 1.100 194 I CA -0.138 61.192 61.300 0.050 0.000 1.043 194 I CB 2.000 40.048 38.000 0.079 0.000 1.239 194 I HN 1.176 nan 8.210 nan 0.000 0.420 195 N N 6.076 124.818 118.700 0.071 0.000 3.418 195 N HA 0.471 5.211 4.740 -0.000 0.000 0.316 195 N C -1.104 174.455 175.510 0.082 0.000 1.601 195 N CA -0.759 52.351 53.050 0.101 0.000 0.805 195 N CB 1.354 39.905 38.487 0.107 0.000 1.873 195 N HN 0.618 nan 8.380 nan 0.000 0.615 196 M N -0.629 119.030 119.600 0.099 0.000 2.289 196 M HA 0.180 4.660 4.480 -0.000 0.000 0.335 196 M C 0.242 176.607 176.300 0.108 0.000 0.961 196 M CA 0.144 55.495 55.300 0.085 0.000 1.018 196 M CB 0.715 33.366 32.600 0.085 0.000 1.678 196 M HN 0.811 nan 8.290 nan 0.000 0.589 197 T N -5.250 109.377 114.554 0.120 0.000 3.041 197 T HA 0.146 4.496 4.350 -0.000 0.000 0.276 197 T C 1.367 176.093 174.700 0.043 0.000 0.948 197 T CA 0.211 62.402 62.100 0.152 0.000 0.885 197 T CB -0.002 69.028 68.868 0.270 0.000 1.175 197 T HN -0.027 nan 8.240 nan 0.000 0.529 198 T N 2.495 117.059 114.554 0.016 0.000 2.746 198 T HA 0.077 4.426 4.350 -0.000 0.000 0.267 198 T C 0.752 175.283 174.700 -0.281 0.000 1.039 198 T CA 0.996 63.093 62.100 -0.006 0.000 1.142 198 T CB -0.217 68.714 68.868 0.105 0.000 0.866 198 T HN 0.298 nan 8.240 nan 0.000 0.444 199 V N 3.660 123.335 119.914 -0.398 0.000 2.439 199 V HA 0.252 4.372 4.120 -0.000 0.000 0.282 199 V C -1.632 174.065 176.094 -0.660 0.000 1.039 199 V CA -1.602 60.342 62.300 -0.593 0.000 0.913 199 V CB 1.641 33.131 31.823 -0.556 0.000 0.983 199 V HN 0.207 nan 8.190 nan 0.000 0.460 200 P HA 0.118 nan 4.420 nan 0.000 0.261 200 P C 0.891 177.828 177.300 -0.606 0.000 1.352 200 P CA 0.075 62.783 63.100 -0.653 0.000 0.891 200 P CB 0.594 31.979 31.700 -0.526 0.000 1.383 201 E N 0.518 120.366 120.200 -0.587 0.000 2.070 201 E HA -0.163 4.187 4.350 -0.000 0.000 0.197 201 E C 1.771 178.014 176.600 -0.595 0.000 1.004 201 E CA 1.179 57.392 56.400 -0.311 0.000 0.805 201 E CB -0.332 29.369 29.700 0.002 0.000 0.744 201 E HN -0.014 nan 8.360 nan 0.000 0.451 202 V N -0.043 119.391 119.914 -0.801 0.000 2.515 202 V HA -0.178 3.942 4.120 -0.000 0.000 0.250 202 V C 2.094 177.756 176.094 -0.721 0.000 1.058 202 V CA 1.496 63.104 62.300 -1.152 0.000 1.064 202 V CB 0.096 31.341 31.823 -0.963 0.000 0.675 202 V HN 0.208 nan 8.190 nan 0.000 0.461 203 V N 0.079 119.660 119.914 -0.555 0.000 2.307 203 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 203 V C 2.396 178.300 176.094 -0.318 0.000 1.045 203 V CA 2.271 64.352 62.300 -0.365 0.000 1.024 203 V CB -0.613 31.014 31.823 -0.328 0.000 0.651 203 V HN 0.496 nan 8.190 nan 0.000 0.449 204 L N 0.333 121.323 121.223 -0.389 0.000 2.093 204 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 204 L C 2.707 179.508 176.870 -0.115 0.000 1.085 204 L CA 1.433 56.036 54.840 -0.395 0.000 0.755 204 L CB -0.780 40.929 42.059 -0.584 0.000 0.904 204 L HN 0.339 nan 8.230 nan 0.000 0.435 205 A N 0.060 122.762 122.820 -0.197 0.000 1.933 205 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 205 A C 2.327 179.871 177.584 -0.066 0.000 1.175 205 A CA 1.936 53.912 52.037 -0.102 0.000 0.628 205 A CB -0.349 18.525 19.000 -0.209 0.000 0.814 205 A HN 0.248 nan 8.150 nan 0.000 0.444 206 K N 0.226 120.550 120.400 -0.128 0.000 2.057 206 K HA -0.102 4.217 4.320 -0.000 0.000 0.206 206 K C 1.847 178.442 176.600 -0.009 0.000 1.050 206 K CA 1.719 57.962 56.287 -0.073 0.000 0.935 206 K CB -0.228 32.212 32.500 -0.100 0.000 0.715 206 K HN 0.592 nan 8.250 nan 0.000 0.439 207 E N -0.597 119.624 120.200 0.035 0.000 2.204 207 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 207 E C 1.510 178.225 176.600 0.191 0.000 0.990 207 E CA 0.981 57.474 56.400 0.154 0.000 0.821 207 E CB -0.061 29.810 29.700 0.285 0.000 0.750 207 E HN 0.424 nan 8.360 nan 0.000 0.477 208 A N 0.331 123.250 122.820 0.164 0.000 2.238 208 A HA 0.216 4.536 4.320 -0.000 0.000 0.208 208 A C 1.640 179.197 177.584 -0.045 0.000 1.177 208 A CA 0.739 52.796 52.037 0.033 0.000 0.804 208 A CB -0.272 18.744 19.000 0.027 0.000 0.823 208 A HN 0.298 nan 8.150 nan 0.000 0.482 209 G N -0.608 108.176 108.800 -0.027 0.000 2.221 209 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.265 209 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.265 209 G C 0.011 174.871 174.900 -0.067 0.000 1.041 209 G CA 0.550 45.617 45.100 -0.055 0.000 0.807 209 G HN 0.488 nan 8.290 nan 0.000 0.502 210 I N -0.159 120.380 120.570 -0.053 0.000 2.437 210 I HA 0.274 4.444 4.170 -0.000 0.000 0.298 210 I C 0.914 177.001 176.117 -0.049 0.000 0.984 210 I CA -0.991 60.268 61.300 -0.069 0.000 1.214 210 I CB 1.671 39.656 38.000 -0.026 0.000 1.365 210 I HN 0.087 nan 8.210 nan 0.000 0.469 211 C N 5.936 125.141 119.300 -0.158 0.000 2.540 211 C HA 0.155 4.615 4.460 -0.000 0.000 0.377 211 C C -0.055 174.967 174.990 0.052 0.000 1.274 211 C CA -0.180 58.773 59.018 -0.110 0.000 1.718 211 C CB -1.597 25.895 27.740 -0.412 0.000 2.391 211 C HN 0.490 nan 8.230 nan 0.000 0.565 212 Y N 2.648 122.953 120.300 0.008 0.000 2.377 212 Y HA 0.680 5.229 4.550 -0.000 0.000 0.339 212 Y C 0.009 176.024 175.900 0.191 0.000 1.011 212 Y CA -0.294 57.843 58.100 0.061 0.000 1.093 212 Y CB 0.932 39.390 38.460 -0.003 0.000 1.201 212 Y HN 0.764 nan 8.280 nan 0.000 0.455 213 A N 3.477 126.158 122.820 -0.231 0.000 2.572 213 A HA 0.691 5.011 4.320 -0.000 0.000 0.295 213 A C -1.475 175.942 177.584 -0.278 0.000 1.072 213 A CA -0.639 51.377 52.037 -0.036 0.000 0.691 213 A CB 1.699 20.714 19.000 0.026 0.000 1.291 213 A HN 0.614 nan 8.150 nan 0.000 0.404 214 S N 0.898 116.543 115.700 -0.091 0.000 2.532 214 S HA 0.665 5.135 4.470 -0.000 0.000 0.299 214 S C -0.965 173.593 174.600 -0.070 0.000 1.105 214 S CA -0.464 57.684 58.200 -0.087 0.000 1.018 214 S CB 0.417 63.668 63.200 0.085 0.000 1.021 214 S HN 0.532 nan 8.310 nan 0.000 0.483 215 I N 4.315 124.858 120.570 -0.044 0.000 2.310 215 I HA 0.386 4.556 4.170 -0.000 0.000 0.287 215 I C 0.446 176.563 176.117 0.000 0.000 1.073 215 I CA -0.441 60.846 61.300 -0.023 0.000 1.216 215 I CB 0.855 38.845 38.000 -0.017 0.000 1.415 215 I HN 0.694 nan 8.210 nan 0.000 0.480 216 A N 7.033 129.852 122.820 -0.001 0.000 2.289 216 A HA 0.661 4.981 4.320 -0.000 0.000 0.298 216 A C -0.363 177.233 177.584 0.020 0.000 1.208 216 A CA -0.450 51.598 52.037 0.018 0.000 0.845 216 A CB 0.740 19.747 19.000 0.010 0.000 1.125 216 A HN 0.673 nan 8.150 nan 0.000 0.517 217 M N 3.974 123.589 119.600 0.026 0.000 2.072 217 M HA 0.609 5.089 4.480 -0.000 0.000 0.331 217 M C 0.017 176.322 176.300 0.008 0.000 1.004 217 M CA -0.576 54.735 55.300 0.019 0.000 0.952 217 M CB 0.816 33.428 32.600 0.020 0.000 1.511 217 M HN 0.820 nan 8.290 nan 0.000 0.422 218 A N 3.460 126.273 122.820 -0.011 0.000 2.492 218 A HA 0.459 4.779 4.320 -0.000 0.000 0.254 218 A C 0.903 178.448 177.584 -0.064 0.000 1.091 218 A CA 0.365 52.374 52.037 -0.048 0.000 0.768 218 A CB -0.453 18.492 19.000 -0.092 0.000 1.028 218 A HN 0.999 nan 8.150 nan 0.000 0.498 219 T N -1.282 113.234 114.554 -0.064 0.000 3.003 219 T HA 0.407 4.756 4.350 -0.000 0.000 0.261 219 T C -0.066 174.573 174.700 -0.101 0.000 1.003 219 T CA 0.548 62.610 62.100 -0.063 0.000 0.917 219 T CB -0.521 68.334 68.868 -0.021 0.000 1.084 219 T HN 0.872 nan 8.240 nan 0.000 0.522 220 D N -1.099 119.213 120.400 -0.146 0.000 2.769 220 D HA 0.241 4.880 4.640 -0.000 0.000 0.309 220 D C -1.336 174.851 176.300 -0.188 0.000 1.315 220 D CA -0.930 52.975 54.000 -0.158 0.000 0.780 220 D CB -0.077 40.654 40.800 -0.115 0.000 1.312 220 D HN -0.093 nan 8.370 nan 0.000 0.437 221 Y N 0.160 120.431 120.300 -0.049 0.000 2.708 221 Y HA 0.275 4.825 4.550 -0.000 0.000 0.287 221 Y C 0.596 176.487 175.900 -0.014 0.000 1.145 221 Y CA -0.111 57.976 58.100 -0.022 0.000 1.249 221 Y CB -0.406 37.911 38.460 -0.238 0.000 1.152 221 Y HN 0.671 nan 8.280 nan 0.000 0.532 222 D N -0.126 120.347 120.400 0.120 0.000 3.771 222 D HA -0.364 4.275 4.640 -0.000 0.000 0.145 222 D C 0.994 177.296 176.300 0.004 0.000 0.892 222 D CA 2.766 56.820 54.000 0.091 0.000 1.080 222 D CB -0.935 40.038 40.800 0.288 0.000 0.498 222 D HN 0.365 nan 8.370 nan 0.000 0.499 223 C N -0.685 118.654 119.300 0.065 0.000 3.722 223 C HA 0.550 5.010 4.460 -0.000 0.000 0.279 223 C C 1.031 176.014 174.990 -0.011 0.000 1.819 223 C CA -0.089 58.905 59.018 -0.040 0.000 1.744 223 C CB -1.387 26.317 27.740 -0.060 0.000 3.247 223 C HN 0.551 nan 8.230 nan 0.000 0.549 231 V N 1.452 121.230 119.914 -0.226 0.000 2.872 231 V HA 0.568 4.688 4.120 -0.000 0.000 0.307 231 V C 0.437 176.274 176.094 -0.429 0.000 1.072 231 V CA 1.481 63.550 62.300 -0.385 0.000 1.148 231 V CB 1.243 32.684 31.823 -0.636 0.000 0.954 231 V HN 2.296 nan 8.190 nan 0.000 0.490 232 S N 3.506 118.989 115.700 -0.361 0.000 2.567 232 S HA 0.368 4.837 4.470 -0.000 0.000 0.270 232 S C 0.124 174.724 174.600 -0.001 0.000 1.152 232 S CA -0.082 58.040 58.200 -0.130 0.000 0.835 232 S CB 1.319 64.490 63.200 -0.048 0.000 1.115 232 S HN 0.587 nan 8.310 nan 0.000 0.459 233 V N 1.368 121.385 119.914 0.172 0.000 2.332 233 V HA -0.160 3.960 4.120 -0.000 0.000 0.248 233 V C 2.056 178.177 176.094 0.045 0.000 1.055 233 V CA 2.492 64.881 62.300 0.148 0.000 1.038 233 V CB -0.925 30.963 31.823 0.108 0.000 0.651 233 V HN 0.917 nan 8.190 nan 0.000 0.450 234 D N -0.436 119.976 120.400 0.021 0.000 2.144 234 D HA -0.165 4.474 4.640 -0.000 0.000 0.199 234 D C 2.307 178.599 176.300 -0.013 0.000 0.984 234 D CA 1.133 55.132 54.000 -0.002 0.000 0.834 234 D CB -0.271 40.526 40.800 -0.005 0.000 0.955 234 D HN 0.251 nan 8.370 nan 0.000 0.465 235 R N 0.769 121.253 120.500 -0.026 0.000 2.075 235 R HA -0.058 4.282 4.340 -0.000 0.000 0.232 235 R C 1.998 178.277 176.300 -0.035 0.000 1.126 235 R CA 0.923 56.998 56.100 -0.041 0.000 0.963 235 R CB -0.720 29.537 30.300 -0.072 0.000 0.858 235 R HN 0.029 nan 8.270 nan 0.000 0.435 236 V N 0.915 120.815 119.914 -0.024 0.000 2.261 236 V HA -0.236 3.883 4.120 -0.000 0.000 0.246 236 V C 2.369 178.463 176.094 -0.001 0.000 1.047 236 V CA 1.993 64.292 62.300 -0.001 0.000 1.015 236 V CB -0.530 31.328 31.823 0.059 0.000 0.642 236 V HN 0.293 nan 8.190 nan 0.000 0.446 237 L N -0.316 120.904 121.223 -0.005 0.000 2.083 237 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 237 L C 2.603 179.465 176.870 -0.013 0.000 1.083 237 L CA 1.855 56.686 54.840 -0.015 0.000 0.752 237 L CB -0.633 41.410 42.059 -0.027 0.000 0.899 237 L HN 0.330 nan 8.230 nan 0.000 0.433 238 K N -0.185 120.207 120.400 -0.014 0.000 2.026 238 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 238 K C 2.024 178.617 176.600 -0.012 0.000 1.048 238 K CA 1.911 58.190 56.287 -0.013 0.000 0.929 238 K CB -0.022 32.468 32.500 -0.015 0.000 0.713 238 K HN 0.222 nan 8.250 nan 0.000 0.439 239 T N 1.817 116.362 114.554 -0.016 0.000 2.821 239 T HA -0.088 4.262 4.350 -0.000 0.000 0.267 239 T C 1.801 176.496 174.700 -0.009 0.000 1.046 239 T CA 1.006 63.096 62.100 -0.017 0.000 1.139 239 T CB -0.081 68.769 68.868 -0.029 0.000 0.871 239 T HN 0.143 nan 8.240 nan 0.000 0.454 240 L N 0.568 121.789 121.223 -0.003 0.000 2.056 240 L HA -0.066 4.274 4.340 -0.000 0.000 0.207 240 L C 2.729 179.601 176.870 0.004 0.000 1.078 240 L CA 1.317 56.160 54.840 0.005 0.000 0.749 240 L CB -0.420 41.645 42.059 0.011 0.000 0.901 240 L HN 0.193 nan 8.230 nan 0.000 0.433 241 K N 0.461 120.861 120.400 -0.000 0.000 2.057 241 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 241 K C 1.864 178.464 176.600 -0.000 0.000 1.049 241 K CA 1.527 57.814 56.287 0.000 0.000 0.931 241 K CB 0.076 32.574 32.500 -0.003 0.000 0.714 241 K HN 0.341 nan 8.250 nan 0.000 0.440 242 E N -0.263 119.936 120.200 -0.002 0.000 2.274 242 E HA -0.076 4.274 4.350 -0.000 0.000 0.194 242 E C 0.994 177.593 176.600 -0.001 0.000 0.996 242 E CA 0.676 57.075 56.400 -0.002 0.000 0.840 242 E CB 0.165 29.862 29.700 -0.005 0.000 0.772 242 E HN 0.342 nan 8.360 nan 0.000 0.491 243 N N -0.482 118.218 118.700 0.000 0.000 2.159 243 N HA 0.150 4.890 4.740 -0.000 0.000 0.217 243 N C 1.149 176.662 175.510 0.005 0.000 1.223 243 N CA 0.358 53.409 53.050 0.002 0.000 0.896 243 N CB 0.904 39.391 38.487 0.001 0.000 1.064 243 N HN 0.011 nan 8.380 nan 0.000 0.518 244 A N 2.524 125.348 122.820 0.006 0.000 1.948 244 A HA -0.271 4.049 4.320 -0.000 0.000 0.220 244 A C 2.003 179.591 177.584 0.007 0.000 1.177 244 A CA 2.066 54.108 52.037 0.009 0.000 0.636 244 A CB -0.915 18.091 19.000 0.011 0.000 0.815 244 A HN 0.606 nan 8.150 nan 0.000 0.449 245 N N -0.255 118.448 118.700 0.004 0.000 2.272 245 N HA -0.213 4.527 4.740 -0.000 0.000 0.185 245 N C 1.456 176.967 175.510 0.002 0.000 1.014 245 N CA 1.736 54.788 53.050 0.003 0.000 0.870 245 N CB -0.349 38.139 38.487 0.002 0.000 0.975 245 N HN 0.572 nan 8.380 nan 0.000 0.433 246 K N 0.158 120.560 120.400 0.003 0.000 2.026 246 K HA 0.002 4.322 4.320 -0.000 0.000 0.208 246 K C 2.328 178.929 176.600 0.002 0.000 1.048 246 K CA 1.366 57.654 56.287 0.002 0.000 0.929 246 K CB -0.300 32.202 32.500 0.004 0.000 0.713 246 K HN 0.343 nan 8.250 nan 0.000 0.439 247 A N 1.873 124.695 122.820 0.004 0.000 1.933 247 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 247 A C 2.076 179.659 177.584 -0.002 0.000 1.175 247 A CA 1.576 53.614 52.037 0.002 0.000 0.628 247 A CB -0.356 18.648 19.000 0.007 0.000 0.814 247 A HN 0.217 nan 8.150 nan 0.000 0.444 248 K N -0.207 120.192 120.400 -0.000 0.000 2.026 248 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 248 K C 2.248 178.845 176.600 -0.005 0.000 1.048 248 K CA 1.652 57.938 56.287 -0.003 0.000 0.929 248 K CB -0.209 32.290 32.500 -0.001 0.000 0.713 248 K HN 0.423 nan 8.250 nan 0.000 0.439 249 S N 1.276 116.974 115.700 -0.004 0.000 2.382 249 S HA -0.146 4.324 4.470 -0.000 0.000 0.228 249 S C 1.726 176.323 174.600 -0.006 0.000 1.027 249 S CA 1.078 59.276 58.200 -0.004 0.000 0.991 249 S CB -0.276 62.923 63.200 -0.003 0.000 0.823 249 S HN 0.266 nan 8.310 nan 0.000 0.469 250 L N 1.811 123.030 121.223 -0.006 0.000 2.017 250 L HA 0.010 4.350 4.340 -0.000 0.000 0.208 250 L C 1.964 178.827 176.870 -0.011 0.000 1.073 250 L CA 1.605 56.441 54.840 -0.007 0.000 0.745 250 L CB -0.708 41.348 42.059 -0.006 0.000 0.894 250 L HN 0.276 nan 8.230 nan 0.000 0.432 251 L N -1.379 119.835 121.223 -0.015 0.000 2.017 251 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 251 L C 2.520 179.376 176.870 -0.023 0.000 1.073 251 L CA 1.288 56.114 54.840 -0.023 0.000 0.745 251 L CB -0.513 41.532 42.059 -0.024 0.000 0.894 251 L HN 0.287 nan 8.230 nan 0.000 0.432 252 L N -0.889 120.324 121.223 -0.017 0.000 2.079 252 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 252 L C 2.442 179.304 176.870 -0.014 0.000 1.081 252 L CA 1.529 56.359 54.840 -0.016 0.000 0.752 252 L CB -0.674 41.379 42.059 -0.011 0.000 0.896 252 L HN 0.306 nan 8.230 nan 0.000 0.433 253 T N -2.367 112.181 114.554 -0.010 0.000 3.009 253 T HA -0.072 4.278 4.350 -0.000 0.000 0.258 253 T C 1.880 176.577 174.700 -0.005 0.000 1.063 253 T CA 1.263 63.360 62.100 -0.006 0.000 1.139 253 T CB 0.020 68.886 68.868 -0.003 0.000 0.890 253 T HN 0.266 nan 8.240 nan 0.000 0.471 254 T N 2.392 116.941 114.554 -0.009 0.000 2.770 254 T HA 0.114 4.463 4.350 -0.000 0.000 0.263 254 T C 2.003 176.690 174.700 -0.021 0.000 1.039 254 T CA 0.713 62.808 62.100 -0.007 0.000 1.142 254 T CB -0.366 68.495 68.868 -0.011 0.000 0.868 254 T HN 0.272 nan 8.240 nan 0.000 0.435 255 I N 1.455 121.999 120.570 -0.043 0.000 2.151 255 I HA -0.151 4.018 4.170 -0.000 0.000 0.243 255 I C -0.778 175.308 176.117 -0.051 0.000 1.080 255 I CA 1.411 62.669 61.300 -0.071 0.000 1.339 255 I CB -1.152 36.802 38.000 -0.076 0.000 1.039 255 I HN 0.203 nan 8.210 nan 0.000 0.409 256 P HA -0.169 nan 4.420 nan 0.000 0.221 256 P C 1.446 178.754 177.300 0.013 0.000 1.150 256 P CA 1.045 64.140 63.100 -0.008 0.000 0.800 256 P CB 0.067 31.764 31.700 -0.004 0.000 0.787 257 Q N -0.444 119.369 119.800 0.021 0.000 2.123 257 Q HA -0.099 4.240 4.340 -0.000 0.000 0.199 257 Q C 1.928 177.990 176.000 0.103 0.000 0.966 257 Q CA 1.397 57.230 55.803 0.050 0.000 0.845 257 Q CB -0.922 27.843 28.738 0.046 0.000 0.907 257 Q HN 0.068 nan 8.270 nan 0.000 0.439 258 I N -0.058 120.563 120.570 0.084 0.000 2.179 258 I HA -0.143 4.027 4.170 -0.000 0.000 0.242 258 I C 2.096 178.336 176.117 0.205 0.000 1.088 258 I CA 1.670 63.061 61.300 0.153 0.000 1.357 258 I CB -1.665 36.203 38.000 -0.220 0.000 1.051 258 I HN 0.384 nan 8.210 nan 0.000 0.409 259 G N 0.333 109.162 108.800 0.049 0.000 2.559 259 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 259 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 259 G C 1.552 176.519 174.900 0.112 0.000 1.126 259 G CA 0.969 46.105 45.100 0.061 0.000 0.778 259 G HN 0.548 nan 8.290 nan 0.000 0.543 260 S N -0.302 115.467 115.700 0.115 0.000 2.575 260 S HA 0.193 4.663 4.470 -0.000 0.000 0.215 260 S C 0.958 175.609 174.600 0.085 0.000 0.966 260 S CA 0.475 58.725 58.200 0.084 0.000 0.911 260 S CB -0.072 63.160 63.200 0.052 0.000 0.780 260 S HN 0.405 nan 8.310 nan 0.000 0.514 261 T N -0.920 113.721 114.554 0.145 0.000 2.940 261 T HA 0.637 4.987 4.350 -0.000 0.000 0.288 261 T C -0.921 173.791 174.700 0.020 0.000 1.045 261 T CA -0.741 61.369 62.100 0.016 0.000 1.018 261 T CB 1.613 70.400 68.868 -0.134 0.000 1.151 261 T HN 0.036 nan 8.240 nan 0.000 0.529 262 E N -0.095 120.020 120.200 -0.140 0.000 2.200 262 E HA 0.369 4.719 4.350 -0.000 0.000 0.283 262 E C -1.146 175.322 176.600 -0.221 0.000 1.015 262 E CA -0.662 55.699 56.400 -0.065 0.000 0.819 262 E CB 0.463 30.131 29.700 -0.053 0.000 1.081 262 E HN 0.757 nan 8.360 nan 0.000 0.397 263 W N 2.524 123.863 121.300 0.066 0.000 2.870 263 W HA 0.130 4.790 4.660 -0.000 0.000 0.358 263 W C 1.831 178.383 176.519 0.055 0.000 1.043 263 W CA 0.401 57.794 57.345 0.081 0.000 1.692 263 W CB 0.052 29.600 29.460 0.147 0.000 1.100 263 W HN 0.653 nan 8.180 nan 0.000 0.557 264 S N -0.024 115.798 115.700 0.204 0.000 2.374 264 S HA -0.310 4.160 4.470 -0.000 0.000 0.227 264 S C 1.637 176.316 174.600 0.131 0.000 1.037 264 S CA 1.812 60.095 58.200 0.139 0.000 1.024 264 S CB -0.485 62.762 63.200 0.078 0.000 0.861 264 S HN 0.455 nan 8.310 nan 0.000 0.456 265 E N 0.970 121.227 120.200 0.096 0.000 2.047 265 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 265 E C 1.951 178.639 176.600 0.146 0.000 0.987 265 E CA 1.558 58.019 56.400 0.102 0.000 0.799 265 E CB -0.356 29.370 29.700 0.043 0.000 0.752 265 E HN 0.622 nan 8.360 nan 0.000 0.449 266 T N 1.310 115.946 114.554 0.138 0.000 2.746 266 T HA -0.126 4.223 4.350 -0.000 0.000 0.267 266 T C 1.834 176.626 174.700 0.154 0.000 1.039 266 T CA 1.097 63.294 62.100 0.162 0.000 1.142 266 T CB -0.144 68.879 68.868 0.259 0.000 0.866 266 T HN 0.150 nan 8.240 nan 0.000 0.444 267 L N -0.059 121.264 121.223 0.168 0.000 2.156 267 L HA -0.052 4.287 4.340 -0.000 0.000 0.208 267 L C 2.528 179.445 176.870 0.078 0.000 1.095 267 L CA 1.245 56.141 54.840 0.092 0.000 0.770 267 L CB -0.498 41.611 42.059 0.084 0.000 0.914 267 L HN 0.334 nan 8.230 nan 0.000 0.439 268 H N 0.411 119.499 119.070 0.030 0.000 2.357 268 H HA -0.114 4.442 4.556 -0.000 0.000 0.301 268 H C 2.118 177.450 175.328 0.007 0.000 1.082 268 H CA 1.764 57.819 56.048 0.012 0.000 1.342 268 H CB 0.134 29.910 29.762 0.023 0.000 1.389 268 H HN 0.178 nan 8.280 nan 0.000 0.511 269 N N 0.218 118.911 118.700 -0.013 0.000 2.166 269 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 269 N C 2.065 177.528 175.510 -0.079 0.000 1.019 269 N CA 1.052 54.068 53.050 -0.055 0.000 0.856 269 N CB -0.278 38.237 38.487 0.047 0.000 0.993 269 N HN 0.387 nan 8.380 nan 0.000 0.426 270 L N 0.909 122.104 121.223 -0.047 0.000 2.056 270 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 270 L C 2.444 179.250 176.870 -0.107 0.000 1.078 270 L CA 1.025 55.834 54.840 -0.051 0.000 0.749 270 L CB -0.233 41.810 42.059 -0.027 0.000 0.901 270 L HN 0.170 nan 8.230 nan 0.000 0.433 271 K N 0.434 120.746 120.400 -0.146 0.000 2.057 271 K HA -0.185 4.134 4.320 -0.000 0.000 0.207 271 K C 1.714 178.127 176.600 -0.312 0.000 1.049 271 K CA 1.731 57.903 56.287 -0.192 0.000 0.931 271 K CB -0.067 32.333 32.500 -0.167 0.000 0.714 271 K HN 0.403 nan 8.250 nan 0.000 0.440 272 N N 0.441 118.906 118.700 -0.392 0.000 2.084 272 N HA -0.187 4.553 4.740 -0.000 0.000 0.190 272 N C 1.981 177.247 175.510 -0.406 0.000 1.030 272 N CA 1.489 54.218 53.050 -0.533 0.000 0.849 272 N CB -0.099 38.209 38.487 -0.298 0.000 1.012 272 N HN 0.215 nan 8.380 nan 0.000 0.423 273 M N 1.159 120.666 119.600 -0.156 0.000 2.080 273 M HA -0.191 4.289 4.480 -0.000 0.000 0.260 273 M C 2.125 178.377 176.300 -0.080 0.000 1.068 273 M CA 1.699 56.972 55.300 -0.045 0.000 1.109 273 M CB -0.064 32.525 32.600 -0.017 0.000 1.342 273 M HN 0.201 nan 8.290 nan 0.000 0.405 274 A N -0.296 122.452 122.820 -0.121 0.000 1.877 274 A HA -0.264 4.056 4.320 -0.000 0.000 0.216 274 A C 2.023 179.520 177.584 -0.144 0.000 1.186 274 A CA 1.977 53.957 52.037 -0.096 0.000 0.620 274 A CB -1.031 17.932 19.000 -0.063 0.000 0.822 274 A HN 0.741 nan 8.150 nan 0.000 0.443 275 Q N -1.416 118.220 119.800 -0.273 0.000 2.061 275 Q HA -0.180 4.159 4.340 -0.000 0.000 0.204 275 Q C 1.201 177.066 176.000 -0.224 0.000 0.984 275 Q CA 1.812 57.414 55.803 -0.335 0.000 0.846 275 Q CB -0.197 28.177 28.738 -0.606 0.000 0.902 275 Q HN 0.611 nan 8.270 nan 0.000 0.421 276 F N -0.107 119.819 119.950 -0.039 0.000 2.811 276 F HA 0.121 4.647 4.527 -0.000 0.000 0.301 276 F C 1.897 177.674 175.800 -0.039 0.000 1.151 276 F CA 0.188 58.168 58.000 -0.034 0.000 1.412 276 F CB 0.132 39.116 39.000 -0.027 0.000 1.113 276 F HN -0.022 nan 8.300 nan 0.000 0.579 277 S N -0.836 114.900 115.700 0.060 0.000 2.548 277 S HA 0.120 4.589 4.470 -0.000 0.000 0.215 277 S C 0.703 175.257 174.600 -0.078 0.000 0.976 277 S CA 0.016 58.220 58.200 0.007 0.000 0.908 277 S CB 0.132 63.311 63.200 -0.035 0.000 0.781 277 S HN -0.062 nan 8.310 nan 0.000 0.519 278 V N 3.000 122.848 119.914 -0.110 0.000 2.406 278 V HA 0.331 4.451 4.120 -0.000 0.000 0.272 278 V C -0.241 175.819 176.094 -0.057 0.000 1.043 278 V CA -0.383 61.803 62.300 -0.190 0.000 0.915 278 V CB 1.039 32.718 31.823 -0.241 0.000 0.988 278 V HN 0.291 nan 8.190 nan 0.000 0.466 279 L N 6.511 127.697 121.223 -0.061 0.000 2.255 279 L HA 0.472 4.811 4.340 -0.000 0.000 0.289 279 L C -0.222 176.655 176.870 0.012 0.000 1.046 279 L CA -0.061 54.781 54.840 0.004 0.000 0.816 279 L CB 0.903 42.979 42.059 0.028 0.000 1.197 279 L HN 0.466 nan 8.230 nan 0.000 0.427 280 L N 3.962 125.205 121.223 0.033 0.000 2.399 280 L HA 0.495 4.835 4.340 -0.000 0.000 0.265 280 L C -1.351 175.543 176.870 0.040 0.000 1.089 280 L CA -1.764 53.103 54.840 0.045 0.000 0.802 280 L CB 0.345 42.436 42.059 0.054 0.000 1.180 280 L HN 0.441 nan 8.230 nan 0.000 0.454 281 P HA 0.000 nan 4.420 nan 0.000 0.216 281 P CA 0.000 63.120 63.100 0.034 0.000 0.800 281 P CB 0.000 31.720 31.700 0.033 0.000 0.726