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 3ikt_1_A DATA FIRST_RESID 0 DATA SEQUENCE GMKVPEAAIS RLITYLRILE ELEAQGVHRT SSEQLGELAQ VTAFQVRKDL DATA SEQUENCE SYFGSYGTXX XGYTVPVLKR ELRHILGLNR KWGLCIVGMG RLGSALADYP DATA SEQUENCE GFGESFELRG FFDVDPEKVG RPVRGGVIEH VDLLPQRVPG RIEIALLTVP DATA SEQUENCE REAAQKAADL LVAAGIKGIL NFAPVVLEVP KEVAVENVDF LAGLTRLSFA DATA SEQUENCE ILNPKWR 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 0 G C 0.000 174.982 174.900 0.137 0.000 0.946 0 G CA 0.000 45.186 45.100 0.143 0.000 0.502 1 M N 0.935 120.567 119.600 0.053 0.000 2.875 1 M HA -0.071 4.412 4.480 0.004 0.000 0.217 1 M C 1.139 177.366 176.300 -0.123 0.000 0.925 1 M CA 1.075 56.351 55.300 -0.041 0.000 1.139 1 M CB -0.270 32.308 32.600 -0.037 0.000 1.387 1 M HN 0.354 nan 8.290 nan 0.000 0.564 2 K N 1.482 121.791 120.400 -0.152 0.000 2.499 2 K HA 0.322 4.644 4.320 0.004 0.000 0.215 2 K C -0.924 175.472 176.600 -0.340 0.000 1.041 2 K CA -0.364 55.818 56.287 -0.174 0.000 1.031 2 K CB 0.725 33.166 32.500 -0.099 0.000 1.479 2 K HN -0.043 nan 8.250 nan 0.000 0.518 3 V N 5.112 124.744 119.914 -0.471 0.000 2.475 3 V HA 0.031 4.154 4.120 0.004 0.000 0.292 3 V C -1.917 173.946 176.094 -0.385 0.000 1.003 3 V CA -0.968 60.906 62.300 -0.709 0.000 1.120 3 V CB -0.107 31.414 31.823 -0.503 0.000 0.937 3 V HN 0.682 nan 8.190 nan 0.000 0.476 4 P HA 0.108 nan 4.420 nan 0.000 0.271 4 P C 0.960 178.210 177.300 -0.083 0.000 1.216 4 P CA -0.316 62.698 63.100 -0.144 0.000 0.776 4 P CB 0.575 32.236 31.700 -0.066 0.000 0.881 5 E N 2.509 122.677 120.200 -0.053 0.000 2.204 5 E HA -0.210 4.142 4.350 0.004 0.000 0.195 5 E C 1.468 178.057 176.600 -0.018 0.000 0.990 5 E CA 1.235 57.616 56.400 -0.032 0.000 0.821 5 E CB -0.495 29.184 29.700 -0.034 0.000 0.750 5 E HN 0.404 nan 8.360 nan 0.000 0.477 6 A N 1.314 124.127 122.820 -0.011 0.000 2.070 6 A HA 0.033 4.355 4.320 0.004 0.000 0.220 6 A C 2.413 180.006 177.584 0.015 0.000 1.159 6 A CA 1.461 53.497 52.037 -0.001 0.000 0.656 6 A CB -0.588 18.418 19.000 0.011 0.000 0.800 6 A HN 0.462 nan 8.150 nan 0.000 0.453 7 A N 0.070 122.920 122.820 0.050 0.000 1.929 7 A HA 0.020 4.342 4.320 0.004 0.000 0.216 7 A C 1.926 179.550 177.584 0.067 0.000 1.176 7 A CA 1.345 53.454 52.037 0.119 0.000 0.628 7 A CB -0.390 18.754 19.000 0.240 0.000 0.816 7 A HN 0.389 nan 8.150 nan 0.000 0.444 8 I N 0.509 121.107 120.570 0.047 0.000 2.208 8 I HA -0.179 3.993 4.170 0.004 0.000 0.245 8 I C 2.521 178.600 176.117 -0.063 0.000 1.097 8 I CA 1.709 63.016 61.300 0.010 0.000 1.363 8 I CB -1.679 36.326 38.000 0.010 0.000 1.051 8 I HN 0.210 nan 8.210 nan 0.000 0.413 9 S N 0.591 116.250 115.700 -0.068 0.000 2.383 9 S HA -0.156 4.316 4.470 0.004 0.000 0.229 9 S C 2.071 176.564 174.600 -0.178 0.000 1.030 9 S CA 1.176 59.318 58.200 -0.098 0.000 1.002 9 S CB -0.226 62.931 63.200 -0.073 0.000 0.829 9 S HN 0.434 nan 8.310 nan 0.000 0.467 10 R N 0.579 120.937 120.500 -0.237 0.000 2.115 10 R HA 0.116 4.459 4.340 0.004 0.000 0.226 10 R C 2.202 177.925 176.300 -0.961 0.000 1.100 10 R CA 0.736 56.518 56.100 -0.531 0.000 0.980 10 R CB -0.433 29.610 30.300 -0.428 0.000 0.875 10 R HN 0.361 nan 8.270 nan 0.000 0.445 11 L N 0.524 121.434 121.223 -0.522 0.000 2.046 11 L HA -0.199 4.144 4.340 0.004 0.000 0.208 11 L C 2.371 179.105 176.870 -0.227 0.000 1.077 11 L CA 1.347 55.999 54.840 -0.314 0.000 0.747 11 L CB -0.437 41.565 42.059 -0.095 0.000 0.896 11 L HN 0.191 nan 8.230 nan 0.000 0.432 12 I N -0.452 120.006 120.570 -0.187 0.000 2.208 12 I HA -0.310 3.863 4.170 0.004 0.000 0.245 12 I C 2.492 178.550 176.117 -0.098 0.000 1.097 12 I CA 1.636 62.873 61.300 -0.104 0.000 1.363 12 I CB -0.428 37.524 38.000 -0.080 0.000 1.051 12 I HN 0.272 nan 8.210 nan 0.000 0.413 13 T N -0.212 114.235 114.554 -0.178 0.000 2.777 13 T HA -0.161 4.192 4.350 0.004 0.000 0.266 13 T C 1.748 176.454 174.700 0.010 0.000 1.040 13 T CA 1.238 63.275 62.100 -0.105 0.000 1.141 13 T CB -0.288 68.496 68.868 -0.141 0.000 0.868 13 T HN 0.186 nan 8.240 nan 0.000 0.444 14 Y N 1.153 121.443 120.300 -0.017 0.000 2.165 14 Y HA -0.002 4.551 4.550 0.005 0.000 0.286 14 Y C 2.227 178.102 175.900 -0.041 0.000 1.155 14 Y CA -0.279 57.800 58.100 -0.035 0.000 1.164 14 Y CB -1.315 37.112 38.460 -0.055 0.000 0.978 14 Y HN 0.117 nan 8.280 nan 0.000 0.513 15 L N 0.702 121.988 121.223 0.105 0.000 2.012 15 L HA -0.194 4.148 4.340 0.004 0.000 0.210 15 L C 2.308 179.202 176.870 0.040 0.000 1.073 15 L CA 1.718 56.584 54.840 0.044 0.000 0.748 15 L CB -0.631 41.436 42.059 0.013 0.000 0.891 15 L HN 0.042 nan 8.230 nan 0.000 0.431 16 R N -0.551 119.972 120.500 0.039 0.000 2.091 16 R HA -0.127 4.215 4.340 0.004 0.000 0.238 16 R C 2.308 178.634 176.300 0.042 0.000 1.136 16 R CA 1.912 58.034 56.100 0.037 0.000 0.959 16 R CB -0.525 29.794 30.300 0.031 0.000 0.856 16 R HN 0.420 nan 8.270 nan 0.000 0.437 17 I N 0.729 121.333 120.570 0.057 0.000 2.286 17 I HA -0.280 3.892 4.170 0.004 0.000 0.248 17 I C 2.091 178.230 176.117 0.037 0.000 1.115 17 I CA 1.239 62.572 61.300 0.054 0.000 1.392 17 I CB -0.195 37.852 38.000 0.079 0.000 1.065 17 I HN 0.153 nan 8.210 nan 0.000 0.418 18 L N 0.038 121.281 121.223 0.033 0.000 2.056 18 L HA -0.173 4.169 4.340 0.004 0.000 0.207 18 L C 2.657 179.538 176.870 0.019 0.000 1.078 18 L CA 1.076 55.925 54.840 0.015 0.000 0.749 18 L CB -0.618 41.441 42.059 0.000 0.000 0.901 18 L HN 0.206 nan 8.230 nan 0.000 0.433 19 E N 0.124 120.338 120.200 0.023 0.000 2.058 19 E HA -0.277 4.075 4.350 0.004 0.000 0.194 19 E C 1.983 178.598 176.600 0.025 0.000 0.997 19 E CA 1.493 57.907 56.400 0.024 0.000 0.801 19 E CB -0.127 29.590 29.700 0.028 0.000 0.746 19 E HN 0.407 nan 8.360 nan 0.000 0.450 20 E N 1.204 121.420 120.200 0.027 0.000 2.038 20 E HA -0.148 4.204 4.350 0.004 0.000 0.195 20 E C 2.281 178.896 176.600 0.025 0.000 1.000 20 E CA 1.042 57.457 56.400 0.026 0.000 0.803 20 E CB -0.510 29.206 29.700 0.027 0.000 0.750 20 E HN 0.183 nan 8.360 nan 0.000 0.448 21 L N 0.464 121.702 121.223 0.025 0.000 1.990 21 L HA -0.237 4.105 4.340 0.004 0.000 0.213 21 L C 2.798 179.687 176.870 0.031 0.000 1.072 21 L CA 2.121 56.976 54.840 0.026 0.000 0.755 21 L CB -0.632 41.440 42.059 0.021 0.000 0.889 21 L HN 0.356 nan 8.230 nan 0.000 0.432 22 E N 0.121 120.340 120.200 0.031 0.000 2.085 22 E HA -0.282 4.071 4.350 0.004 0.000 0.194 22 E C 2.165 178.786 176.600 0.036 0.000 0.994 22 E CA 1.343 57.767 56.400 0.039 0.000 0.801 22 E CB -0.040 29.681 29.700 0.035 0.000 0.743 22 E HN 0.479 nan 8.360 nan 0.000 0.453 23 A N 0.645 123.482 122.820 0.029 0.000 1.933 23 A HA -0.230 4.092 4.320 0.004 0.000 0.218 23 A C 2.017 179.616 177.584 0.024 0.000 1.175 23 A CA 1.606 53.658 52.037 0.025 0.000 0.628 23 A CB -0.470 18.543 19.000 0.022 0.000 0.814 23 A HN 0.359 nan 8.150 nan 0.000 0.444 24 Q N -1.940 117.876 119.800 0.026 0.000 2.436 24 Q HA 0.181 4.524 4.340 0.004 0.000 0.209 24 Q C 1.194 177.211 176.000 0.028 0.000 0.965 24 Q CA 0.505 56.323 55.803 0.025 0.000 0.910 24 Q CB -0.018 28.735 28.738 0.024 0.000 0.980 24 Q HN 0.925 nan 8.270 nan 0.000 0.491 25 G N 0.069 108.890 108.800 0.035 0.000 2.157 25 G HA2 -0.227 3.735 3.960 0.004 0.000 0.239 25 G HA3 -0.227 3.735 3.960 0.004 0.000 0.239 25 G C 0.134 175.070 174.900 0.059 0.000 0.982 25 G CA 0.004 45.129 45.100 0.040 0.000 0.650 25 G HN 0.189 nan 8.290 nan 0.000 0.527 26 V N 0.252 120.202 119.914 0.061 0.000 2.715 26 V HA 0.482 4.604 4.120 0.004 0.000 0.299 26 V C 1.284 177.451 176.094 0.123 0.000 1.054 26 V CA 1.013 63.358 62.300 0.076 0.000 1.077 26 V CB 1.537 33.389 31.823 0.049 0.000 0.972 26 V HN 0.474 nan 8.190 nan 0.000 0.484 27 H N 2.943 122.025 119.070 0.020 0.000 2.927 27 H HA 0.363 4.921 4.556 0.004 0.000 0.255 27 H C 0.650 175.997 175.328 0.033 0.000 0.974 27 H CA 0.216 56.278 56.048 0.023 0.000 1.199 27 H CB 0.610 30.383 29.762 0.018 0.000 1.447 27 H HN 0.428 nan 8.280 nan 0.000 0.467 28 R N 0.522 121.025 120.500 0.005 0.000 2.562 28 R HA 0.438 4.780 4.340 0.004 0.000 0.298 28 R C -0.775 175.529 176.300 0.007 0.000 0.961 28 R CA -0.364 55.717 56.100 -0.031 0.000 0.881 28 R CB 1.832 32.145 30.300 0.022 0.000 1.159 28 R HN 0.205 nan 8.270 nan 0.000 0.450 29 T N -0.204 114.368 114.554 0.030 0.000 2.838 29 T HA 0.591 4.943 4.350 0.004 0.000 0.292 29 T C -1.042 173.732 174.700 0.122 0.000 1.113 29 T CA -0.443 61.696 62.100 0.064 0.000 1.008 29 T CB 1.406 70.307 68.868 0.055 0.000 1.259 29 T HN 0.681 nan 8.240 nan 0.000 0.520 30 S N -0.125 115.648 115.700 0.122 0.000 2.627 30 S HA 0.457 4.930 4.470 0.004 0.000 0.283 30 S C 1.245 175.941 174.600 0.159 0.000 1.127 30 S CA 0.078 58.363 58.200 0.141 0.000 0.863 30 S CB 1.293 64.507 63.200 0.025 0.000 1.121 30 S HN 0.985 nan 8.310 nan 0.000 0.479 31 S N -0.111 115.714 115.700 0.209 0.000 2.442 31 S HA -0.175 4.297 4.470 0.004 0.000 0.236 31 S C 1.366 175.952 174.600 -0.024 0.000 1.007 31 S CA 1.310 59.564 58.200 0.090 0.000 0.965 31 S CB -0.672 62.599 63.200 0.118 0.000 0.773 31 S HN 0.823 nan 8.310 nan 0.000 0.504 32 E N 1.048 121.235 120.200 -0.022 0.000 2.046 32 E HA -0.195 4.158 4.350 0.004 0.000 0.190 32 E C 2.372 178.952 176.600 -0.034 0.000 0.982 32 E CA 1.003 57.373 56.400 -0.049 0.000 0.800 32 E CB -0.278 29.390 29.700 -0.053 0.000 0.756 32 E HN 0.776 nan 8.360 nan 0.000 0.449 33 Q N 0.034 119.823 119.800 -0.017 0.000 2.123 33 Q HA -0.155 4.187 4.340 0.004 0.000 0.199 33 Q C 2.179 178.168 176.000 -0.019 0.000 0.966 33 Q CA 0.731 56.528 55.803 -0.011 0.000 0.845 33 Q CB 0.101 28.840 28.738 0.001 0.000 0.907 33 Q HN 0.245 nan 8.270 nan 0.000 0.439 34 L N 0.359 121.554 121.223 -0.046 0.000 2.017 34 L HA -0.058 4.285 4.340 0.004 0.000 0.208 34 L C 2.368 179.200 176.870 -0.064 0.000 1.073 34 L CA 2.171 56.955 54.840 -0.093 0.000 0.745 34 L CB -1.305 40.609 42.059 -0.241 0.000 0.894 34 L HN 0.361 nan 8.230 nan 0.000 0.432 35 G N -1.465 107.292 108.800 -0.071 0.000 2.459 35 G HA2 -0.313 3.650 3.960 0.004 0.000 0.217 35 G HA3 -0.313 3.650 3.960 0.004 0.000 0.217 35 G C 1.543 176.456 174.900 0.021 0.000 1.183 35 G CA 0.766 45.858 45.100 -0.014 0.000 0.776 35 G HN 0.441 nan 8.290 nan 0.000 0.552 36 E N 0.047 120.249 120.200 0.003 0.000 2.085 36 E HA -0.106 4.247 4.350 0.004 0.000 0.194 36 E C 2.608 179.224 176.600 0.026 0.000 0.994 36 E CA 0.820 57.227 56.400 0.011 0.000 0.801 36 E CB -0.200 29.500 29.700 0.001 0.000 0.743 36 E HN 0.471 nan 8.360 nan 0.000 0.453 37 L N -0.149 121.091 121.223 0.029 0.000 2.201 37 L HA -0.112 4.230 4.340 0.004 0.000 0.212 37 L C 2.342 179.251 176.870 0.065 0.000 1.105 37 L CA 0.956 55.820 54.840 0.041 0.000 0.775 37 L CB -0.197 41.885 42.059 0.038 0.000 0.913 37 L HN 0.129 nan 8.230 nan 0.000 0.440 38 A N -1.572 121.306 122.820 0.098 0.000 2.267 38 A HA 0.026 4.349 4.320 0.004 0.000 0.213 38 A C 1.083 178.725 177.584 0.097 0.000 1.192 38 A CA -0.098 52.020 52.037 0.135 0.000 0.851 38 A CB 0.048 19.230 19.000 0.302 0.000 0.881 38 A HN 0.465 nan 8.150 nan 0.000 0.494 39 Q N -1.113 118.729 119.800 0.071 0.000 2.487 39 Q HA -0.152 4.191 4.340 0.004 0.000 0.279 39 Q C -0.206 175.830 176.000 0.061 0.000 1.228 39 Q CA 0.563 56.396 55.803 0.051 0.000 0.873 39 Q CB -2.286 26.474 28.738 0.037 0.000 1.260 39 Q HN 1.046 nan 8.270 nan 0.000 0.471 40 V N -4.536 115.428 119.914 0.083 0.000 3.158 40 V HA 0.844 4.967 4.120 0.004 0.000 0.311 40 V C 0.500 176.637 176.094 0.071 0.000 1.181 40 V CA -0.345 62.012 62.300 0.095 0.000 1.054 40 V CB 1.899 33.816 31.823 0.156 0.000 1.085 40 V HN 0.261 nan 8.190 nan 0.000 0.446 41 T N -1.351 113.252 114.554 0.081 0.000 2.882 41 T HA 0.620 4.972 4.350 0.004 0.000 0.287 41 T C 1.274 175.982 174.700 0.014 0.000 1.014 41 T CA 0.185 62.313 62.100 0.047 0.000 1.049 41 T CB 1.311 70.247 68.868 0.114 0.000 1.001 41 T HN 1.674 nan 8.240 nan 0.000 0.525 42 A N 1.047 123.807 122.820 -0.099 0.000 1.972 42 A HA 0.077 4.400 4.320 0.004 0.000 0.219 42 A C 1.850 179.403 177.584 -0.052 0.000 1.169 42 A CA 1.014 52.975 52.037 -0.128 0.000 0.635 42 A CB -1.112 17.749 19.000 -0.233 0.000 0.810 42 A HN 0.789 nan 8.150 nan 0.000 0.446 43 F N -0.297 119.660 119.950 0.011 0.000 2.134 43 F HA -0.152 4.377 4.527 0.004 0.000 0.299 43 F C 2.551 178.360 175.800 0.015 0.000 1.097 43 F CA 1.614 59.620 58.000 0.009 0.000 1.264 43 F CB -0.901 38.105 39.000 0.010 0.000 1.001 43 F HN 0.299 nan 8.300 nan 0.000 0.479 44 Q N 0.683 120.624 119.800 0.235 0.000 2.020 44 Q HA -0.136 4.206 4.340 0.004 0.000 0.202 44 Q C 2.223 178.322 176.000 0.164 0.000 0.982 44 Q CA 2.090 58.005 55.803 0.186 0.000 0.838 44 Q CB -0.730 28.120 28.738 0.188 0.000 0.899 44 Q HN 0.226 nan 8.270 nan 0.000 0.423 45 V N 0.998 120.961 119.914 0.083 0.000 2.231 45 V HA -0.325 3.797 4.120 0.004 0.000 0.248 45 V C 2.418 178.497 176.094 -0.025 0.000 1.054 45 V CA 2.446 64.689 62.300 -0.096 0.000 1.015 45 V CB -0.680 30.951 31.823 -0.321 0.000 0.638 45 V HN 0.388 nan 8.190 nan 0.000 0.444 46 R N 0.067 120.586 120.500 0.031 0.000 2.105 46 R HA -0.219 4.123 4.340 0.004 0.000 0.239 46 R C 2.379 178.691 176.300 0.020 0.000 1.135 46 R CA 1.679 57.824 56.100 0.074 0.000 0.967 46 R CB -0.370 29.999 30.300 0.115 0.000 0.861 46 R HN 0.402 nan 8.270 nan 0.000 0.442 47 K N 1.224 121.619 120.400 -0.007 0.000 2.057 47 K HA -0.118 4.204 4.320 0.004 0.000 0.206 47 K C 1.409 177.780 176.600 -0.382 0.000 1.050 47 K CA 1.693 57.872 56.287 -0.181 0.000 0.935 47 K CB -0.157 32.281 32.500 -0.103 0.000 0.715 47 K HN 0.008 nan 8.250 nan 0.000 0.439 48 D N 0.433 120.816 120.400 -0.028 0.000 2.117 48 D HA -0.132 4.511 4.640 0.004 0.000 0.197 48 D C 1.941 178.432 176.300 0.317 0.000 0.987 48 D CA 1.189 55.334 54.000 0.240 0.000 0.829 48 D CB -0.064 41.013 40.800 0.463 0.000 0.961 48 D HN 0.223 nan 8.370 nan 0.000 0.460 49 L N 1.120 122.480 121.223 0.230 0.000 2.027 49 L HA -0.149 4.194 4.340 0.004 0.000 0.206 49 L C 2.630 179.668 176.870 0.281 0.000 1.074 49 L CA 1.300 56.338 54.840 0.330 0.000 0.745 49 L CB -0.711 41.479 42.059 0.219 0.000 0.898 49 L HN 0.065 nan 8.230 nan 0.000 0.433 50 S N -0.742 114.983 115.700 0.042 0.000 2.420 50 S HA -0.258 4.215 4.470 0.004 0.000 0.237 50 S C 1.903 176.473 174.600 -0.049 0.000 1.023 50 S CA 1.072 59.241 58.200 -0.052 0.000 0.991 50 S CB -0.914 62.203 63.200 -0.140 0.000 0.792 50 S HN 0.456 nan 8.310 nan 0.000 0.488 51 Y N 0.325 120.638 120.300 0.022 0.000 2.256 51 Y HA -0.079 4.474 4.550 0.004 0.000 0.288 51 Y C 1.734 177.385 175.900 -0.415 0.000 1.155 51 Y CA 1.330 59.284 58.100 -0.244 0.000 1.203 51 Y CB -0.267 37.947 38.460 -0.409 0.000 0.980 51 Y HN 0.338 nan 8.280 nan 0.000 0.530 52 F N -1.458 118.657 119.950 0.275 0.000 2.694 52 F HA 0.416 4.945 4.527 0.004 0.000 0.292 52 F C 1.127 177.022 175.800 0.158 0.000 1.121 52 F CA 0.587 58.744 58.000 0.261 0.000 1.352 52 F CB 0.673 39.888 39.000 0.359 0.000 1.107 52 F HN -0.074 nan 8.300 nan 0.000 0.597 53 G N -0.689 108.158 108.800 0.078 0.000 2.327 53 G HA2 0.306 4.268 3.960 0.004 0.000 0.291 53 G HA3 0.306 4.268 3.960 0.004 0.000 0.291 53 G C -1.456 173.084 174.900 -0.601 0.000 1.290 53 G CA -0.889 43.996 45.100 -0.357 0.000 0.857 53 G HN -0.211 nan 8.290 nan 0.000 0.520 54 S N 0.400 115.729 115.700 -0.619 0.000 2.516 54 S HA 0.439 4.912 4.470 0.004 0.000 0.268 54 S C -0.419 173.969 174.600 -0.353 0.000 1.251 54 S CA -0.435 57.555 58.200 -0.350 0.000 1.153 54 S CB 0.312 63.419 63.200 -0.156 0.000 1.009 54 S HN 0.498 nan 8.310 nan 0.000 0.479 55 Y N 0.975 121.385 120.300 0.183 0.000 2.458 55 Y HA 0.326 4.879 4.550 0.004 0.000 0.256 55 Y C 1.703 177.756 175.900 0.255 0.000 1.159 55 Y CA -0.653 57.561 58.100 0.190 0.000 1.261 55 Y CB 0.182 38.742 38.460 0.167 0.000 1.119 55 Y HN 0.647 nan 8.280 nan 0.000 0.524 56 G N 0.420 109.398 108.800 0.297 0.000 2.543 56 G HA2 0.479 4.441 3.960 0.004 0.000 0.290 56 G HA3 0.479 4.441 3.960 0.004 0.000 0.290 56 G C -0.108 174.730 174.900 -0.104 0.000 1.310 56 G CA 0.088 45.139 45.100 -0.082 0.000 1.025 56 G HN 0.123 nan 8.290 nan 0.000 0.502 62 Y N -0.030 120.246 120.300 -0.039 0.000 2.512 62 Y HA 0.623 5.176 4.550 0.004 0.000 0.348 62 Y C -0.057 175.785 175.900 -0.098 0.000 0.990 62 Y CA -0.740 57.334 58.100 -0.044 0.000 1.033 62 Y CB 2.642 41.082 38.460 -0.033 0.000 1.259 62 Y HN 0.311 nan 8.280 nan 0.000 0.461 63 T N 2.551 117.128 114.554 0.038 0.000 2.762 63 T HA 0.145 4.497 4.350 0.004 0.000 0.303 63 T C 1.245 175.864 174.700 -0.135 0.000 0.977 63 T CA -0.362 61.625 62.100 -0.188 0.000 0.961 63 T CB 0.773 69.517 68.868 -0.206 0.000 0.944 63 T HN 0.586 nan 8.240 nan 0.000 0.481 64 V N 6.593 126.414 119.914 -0.154 0.000 2.242 64 V HA -0.230 3.892 4.120 0.004 0.000 0.257 64 V C -0.433 175.631 176.094 -0.049 0.000 1.073 64 V CA 2.070 64.328 62.300 -0.070 0.000 1.058 64 V CB -1.393 30.407 31.823 -0.038 0.000 0.664 64 V HN 0.675 nan 8.190 nan 0.000 0.451 65 P HA -0.099 nan 4.420 nan 0.000 0.216 65 P C 1.829 179.124 177.300 -0.010 0.000 1.150 65 P CA 1.271 64.373 63.100 0.002 0.000 0.837 65 P CB -0.055 31.680 31.700 0.058 0.000 0.786 66 V N -0.836 119.068 119.914 -0.016 0.000 2.379 66 V HA -0.162 3.961 4.120 0.004 0.000 0.245 66 V C 2.367 178.442 176.094 -0.032 0.000 1.044 66 V CA 1.351 63.651 62.300 0.000 0.000 1.036 66 V CB -0.979 30.867 31.823 0.040 0.000 0.664 66 V HN 0.107 nan 8.190 nan 0.000 0.453 67 L N 0.068 121.267 121.223 -0.039 0.000 2.072 67 L HA -0.169 4.173 4.340 0.004 0.000 0.205 67 L C 2.657 179.449 176.870 -0.130 0.000 1.079 67 L CA 1.918 56.690 54.840 -0.113 0.000 0.752 67 L CB -0.429 41.553 42.059 -0.129 0.000 0.906 67 L HN 0.354 nan 8.230 nan 0.000 0.436 68 K N 0.268 120.623 120.400 -0.075 0.000 2.074 68 K HA -0.291 4.032 4.320 0.004 0.000 0.209 68 K C 2.252 178.817 176.600 -0.059 0.000 1.048 68 K CA 1.797 58.053 56.287 -0.053 0.000 0.926 68 K CB -0.145 32.341 32.500 -0.023 0.000 0.713 68 K HN 0.173 nan 8.250 nan 0.000 0.444 69 R N 0.362 120.827 120.500 -0.059 0.000 2.066 69 R HA -0.108 4.235 4.340 0.004 0.000 0.232 69 R C 2.003 178.257 176.300 -0.076 0.000 1.131 69 R CA 1.619 57.688 56.100 -0.053 0.000 0.955 69 R CB -0.018 30.254 30.300 -0.045 0.000 0.851 69 R HN 0.244 nan 8.270 nan 0.000 0.432 70 E N 0.754 120.857 120.200 -0.162 0.000 2.110 70 E HA -0.192 4.160 4.350 0.004 0.000 0.193 70 E C 2.103 178.556 176.600 -0.245 0.000 0.988 70 E CA 0.994 57.227 56.400 -0.279 0.000 0.804 70 E CB -0.120 29.129 29.700 -0.752 0.000 0.745 70 E HN 0.442 nan 8.360 nan 0.000 0.458 71 L N 0.908 121.998 121.223 -0.222 0.000 2.044 71 L HA -0.088 4.254 4.340 0.004 0.000 0.205 71 L C 2.689 179.491 176.870 -0.114 0.000 1.075 71 L CA 1.189 55.920 54.840 -0.182 0.000 0.747 71 L CB -0.506 41.481 42.059 -0.120 0.000 0.903 71 L HN 0.131 nan 8.230 nan 0.000 0.435 72 R N -0.594 119.873 120.500 -0.054 0.000 2.285 72 R HA -0.215 4.127 4.340 0.004 0.000 0.213 72 R C 1.945 178.250 176.300 0.008 0.000 1.068 72 R CA 1.505 57.594 56.100 -0.018 0.000 1.004 72 R CB -0.658 29.640 30.300 -0.003 0.000 0.873 72 R HN 0.417 nan 8.270 nan 0.000 0.467 73 H N 1.363 120.378 119.070 -0.092 0.000 2.355 73 H HA 0.143 4.702 4.556 0.004 0.000 0.303 73 H C 1.920 177.204 175.328 -0.074 0.000 1.061 73 H CA 1.458 57.465 56.048 -0.070 0.000 1.368 73 H CB -0.088 29.631 29.762 -0.071 0.000 1.412 73 H HN 0.106 nan 8.280 nan 0.000 0.523 74 I N 0.357 120.756 120.570 -0.285 0.000 2.264 74 I HA -0.242 3.930 4.170 0.004 0.000 0.248 74 I C 1.739 177.676 176.117 -0.299 0.000 1.111 74 I CA 1.162 62.214 61.300 -0.414 0.000 1.382 74 I CB -0.163 37.456 38.000 -0.634 0.000 1.060 74 I HN 0.264 nan 8.210 nan 0.000 0.418 75 L N 0.421 121.528 121.223 -0.193 0.000 2.610 75 L HA 0.117 4.460 4.340 0.004 0.000 0.232 75 L C 1.536 178.425 176.870 0.031 0.000 1.149 75 L CA 0.557 55.349 54.840 -0.080 0.000 0.872 75 L CB -0.540 41.490 42.059 -0.050 0.000 0.992 75 L HN 0.516 nan 8.230 nan 0.000 0.447 76 G N 0.243 109.052 108.800 0.014 0.000 2.143 76 G HA2 -0.288 3.674 3.960 0.004 0.000 0.248 76 G HA3 -0.288 3.674 3.960 0.004 0.000 0.248 76 G C 0.644 175.665 174.900 0.202 0.000 0.991 76 G CA 0.161 45.349 45.100 0.146 0.000 0.689 76 G HN 0.351 nan 8.290 nan 0.000 0.522 77 L N 0.689 121.963 121.223 0.085 0.000 2.627 77 L HA 0.134 4.476 4.340 0.004 0.000 0.233 77 L C 1.626 178.477 176.870 -0.032 0.000 1.144 77 L CA 0.668 55.517 54.840 0.015 0.000 0.892 77 L CB -0.251 41.808 42.059 0.001 0.000 1.039 77 L HN 0.484 nan 8.230 nan 0.000 0.442 78 N N 1.551 120.246 118.700 -0.010 0.000 2.575 78 N HA 0.066 4.808 4.740 0.004 0.000 0.275 78 N C -0.027 175.432 175.510 -0.085 0.000 1.202 78 N CA -0.276 52.764 53.050 -0.017 0.000 0.945 78 N CB 0.237 38.770 38.487 0.077 0.000 1.247 78 N HN 0.451 nan 8.380 nan 0.000 0.510 79 R N -1.837 118.561 120.500 -0.171 0.000 2.728 79 R HA 0.369 4.712 4.340 0.004 0.000 0.274 79 R C -1.647 174.461 176.300 -0.321 0.000 1.030 79 R CA -1.017 54.914 56.100 -0.282 0.000 0.876 79 R CB 0.932 30.957 30.300 -0.458 0.000 1.259 79 R HN -0.028 nan 8.270 nan 0.000 0.468 80 K N 1.623 121.845 120.400 -0.297 0.000 2.334 80 K HA 0.240 4.562 4.320 0.004 0.000 0.265 80 K C -1.338 175.154 176.600 -0.179 0.000 1.039 80 K CA -0.596 55.578 56.287 -0.188 0.000 0.920 80 K CB 0.629 33.071 32.500 -0.097 0.000 1.160 80 K HN 0.426 nan 8.250 nan 0.000 0.451 81 W N 2.135 123.401 121.300 -0.056 0.000 2.218 81 W HA 0.294 4.957 4.660 0.005 0.000 0.326 81 W C 1.008 177.573 176.519 0.076 0.000 1.276 81 W CA -0.312 57.064 57.345 0.052 0.000 1.210 81 W CB 1.154 30.732 29.460 0.197 0.000 1.143 81 W HN 0.668 nan 8.180 nan 0.000 0.563 82 G N 3.790 112.776 108.800 0.309 0.000 2.325 82 G HA2 0.602 4.564 3.960 0.004 0.000 0.298 82 G HA3 0.602 4.564 3.960 0.004 0.000 0.298 82 G C -0.937 174.061 174.900 0.162 0.000 1.134 82 G CA -0.630 44.573 45.100 0.173 0.000 0.876 82 G HN 0.440 nan 8.290 nan 0.000 0.452 83 L N 0.946 122.209 121.223 0.067 0.000 2.286 83 L HA 0.767 5.109 4.340 0.004 0.000 0.265 83 L C 0.206 177.014 176.870 -0.103 0.000 1.012 83 L CA -1.020 53.815 54.840 -0.008 0.000 0.818 83 L CB 2.227 44.246 42.059 -0.067 0.000 1.337 83 L HN 0.738 nan 8.230 nan 0.000 0.438 84 C N -0.168 119.070 119.300 -0.103 0.000 3.170 84 C HA 0.693 5.156 4.460 0.004 0.000 0.319 84 C C -0.820 174.118 174.990 -0.086 0.000 1.260 84 C CA -0.862 58.080 59.018 -0.126 0.000 1.374 84 C CB 0.884 28.665 27.740 0.069 0.000 1.739 84 C HN 0.685 nan 8.230 nan 0.000 0.479 85 I N 2.393 122.905 120.570 -0.097 0.000 2.378 85 I HA 0.537 4.709 4.170 0.004 0.000 0.291 85 I C -0.574 175.633 176.117 0.149 0.000 0.992 85 I CA -0.599 60.712 61.300 0.018 0.000 1.154 85 I CB 1.936 39.959 38.000 0.038 0.000 1.315 85 I HN 0.575 nan 8.210 nan 0.000 0.448 86 V N 5.139 125.119 119.914 0.110 0.000 2.334 86 V HA 0.725 4.847 4.120 0.004 0.000 0.281 86 V C 0.340 176.481 176.094 0.078 0.000 1.016 86 V CA -0.445 61.928 62.300 0.122 0.000 0.832 86 V CB 1.043 32.892 31.823 0.043 0.000 0.999 86 V HN 1.057 nan 8.190 nan 0.000 0.439 87 G N 5.892 114.742 108.800 0.083 0.000 2.662 87 G HA2 -0.113 3.849 3.960 0.004 0.000 0.558 87 G HA3 -0.113 3.849 3.960 0.004 0.000 0.558 87 G C -0.450 174.474 174.900 0.039 0.000 1.081 87 G CA -0.830 44.296 45.100 0.045 0.000 1.261 87 G HN 0.392 nan 8.290 nan 0.000 0.559 88 M N 2.326 121.954 119.600 0.047 0.000 3.533 88 M HA 0.275 4.758 4.480 0.004 0.000 0.217 88 M C 1.327 177.635 176.300 0.013 0.000 1.269 88 M CA 0.263 55.588 55.300 0.042 0.000 1.435 88 M CB -0.455 32.178 32.600 0.054 0.000 1.105 88 M HN 0.638 nan 8.290 nan 0.000 0.555 89 G N 0.697 109.498 108.800 0.000 0.000 2.714 89 G HA2 0.318 4.280 3.960 0.004 0.000 0.197 89 G HA3 0.318 4.280 3.960 0.004 0.000 0.197 89 G C 0.992 175.880 174.900 -0.021 0.000 1.449 89 G CA -0.209 44.886 45.100 -0.009 0.000 1.065 89 G HN 0.281 nan 8.290 nan 0.000 0.575 90 R N -1.156 119.328 120.500 -0.026 0.000 2.080 90 R HA -0.027 4.316 4.340 0.004 0.000 0.236 90 R C 2.477 178.741 176.300 -0.061 0.000 1.137 90 R CA 1.094 57.172 56.100 -0.038 0.000 0.943 90 R CB -1.165 29.113 30.300 -0.037 0.000 0.846 90 R HN 0.333 nan 8.270 nan 0.000 0.431 91 L N -0.123 121.049 121.223 -0.085 0.000 2.027 91 L HA 0.056 4.399 4.340 0.004 0.000 0.206 91 L C 2.042 178.822 176.870 -0.150 0.000 1.074 91 L CA 2.305 57.057 54.840 -0.148 0.000 0.745 91 L CB -1.217 40.724 42.059 -0.197 0.000 0.898 91 L HN 0.287 nan 8.230 nan 0.000 0.433 92 G N -1.495 107.241 108.800 -0.106 0.000 2.476 92 G HA2 -0.285 3.677 3.960 0.004 0.000 0.218 92 G HA3 -0.285 3.677 3.960 0.004 0.000 0.218 92 G C 1.593 176.501 174.900 0.014 0.000 1.164 92 G CA 1.021 46.090 45.100 -0.052 0.000 0.768 92 G HN 0.482 nan 8.290 nan 0.000 0.560 93 S N 0.963 116.666 115.700 0.004 0.000 2.383 93 S HA 0.042 4.515 4.470 0.004 0.000 0.227 93 S C 2.783 177.400 174.600 0.029 0.000 1.026 93 S CA 1.114 59.324 58.200 0.017 0.000 0.981 93 S CB -0.348 62.847 63.200 -0.009 0.000 0.818 93 S HN 0.603 nan 8.310 nan 0.000 0.472 94 A N 1.470 124.289 122.820 -0.002 0.000 1.902 94 A HA -0.011 4.311 4.320 0.004 0.000 0.217 94 A C 2.094 179.716 177.584 0.062 0.000 1.181 94 A CA 1.146 53.187 52.037 0.006 0.000 0.623 94 A CB -0.707 18.262 19.000 -0.051 0.000 0.818 94 A HN 0.452 nan 8.150 nan 0.000 0.443 95 L N -0.869 120.380 121.223 0.043 0.000 2.093 95 L HA -0.162 4.180 4.340 0.004 0.000 0.208 95 L C 3.028 180.123 176.870 0.375 0.000 1.085 95 L CA 0.917 55.850 54.840 0.155 0.000 0.755 95 L CB -0.455 41.631 42.059 0.044 0.000 0.904 95 L HN 0.433 nan 8.230 nan 0.000 0.435 96 A N -0.659 122.327 122.820 0.277 0.000 2.019 96 A HA -0.189 4.133 4.320 0.004 0.000 0.219 96 A C 1.687 179.435 177.584 0.273 0.000 1.164 96 A CA 1.719 53.959 52.037 0.339 0.000 0.644 96 A CB -0.274 18.877 19.000 0.251 0.000 0.805 96 A HN 0.371 nan 8.150 nan 0.000 0.449 97 D N -2.351 118.179 120.400 0.217 0.000 2.369 97 D HA 0.081 4.723 4.640 0.004 0.000 0.211 97 D C -0.270 176.166 176.300 0.226 0.000 1.077 97 D CA -0.191 53.910 54.000 0.169 0.000 0.842 97 D CB -0.074 40.779 40.800 0.089 0.000 0.947 97 D HN 0.463 nan 8.370 nan 0.000 0.509 98 Y N 4.157 124.561 120.300 0.173 0.000 2.677 98 Y HA 0.096 4.649 4.550 0.005 0.000 0.335 98 Y C -1.629 174.368 175.900 0.162 0.000 1.162 98 Y CA -1.942 56.213 58.100 0.092 0.000 1.483 98 Y CB 0.866 39.293 38.460 -0.056 0.000 1.209 98 Y HN -0.104 nan 8.280 nan 0.000 0.528 99 P HA 0.192 nan 4.420 nan 0.000 0.249 99 P C 0.277 177.260 177.300 -0.528 0.000 1.544 99 P CA 0.440 63.375 63.100 -0.275 0.000 0.932 99 P CB 0.065 31.683 31.700 -0.136 0.000 1.524 100 G N -1.349 106.678 108.800 -1.289 0.000 3.969 100 G HA2 0.120 4.082 3.960 0.004 0.000 0.291 100 G HA3 0.120 4.082 3.960 0.004 0.000 0.291 100 G C 0.470 175.168 174.900 -0.337 0.000 1.016 100 G CA -0.125 44.425 45.100 -0.916 0.000 0.819 100 G HN -0.001 nan 8.290 nan 0.000 0.493 101 F N 1.558 121.467 119.950 -0.068 0.000 2.146 101 F HA 0.265 4.794 4.527 0.003 0.000 0.298 101 F C 1.963 177.924 175.800 0.267 0.000 1.096 101 F CA 1.711 59.858 58.000 0.246 0.000 1.275 101 F CB 0.141 39.301 39.000 0.266 0.000 1.008 101 F HN 0.393 nan 8.300 nan 0.000 0.480 102 G N -0.594 108.390 108.800 0.307 0.000 2.655 102 G HA2 -0.026 3.936 3.960 0.004 0.000 0.680 102 G HA3 -0.026 3.936 3.960 0.004 0.000 0.680 102 G C 0.402 175.398 174.900 0.160 0.000 1.302 102 G CA -0.149 45.066 45.100 0.192 0.000 0.872 102 G HN 0.338 nan 8.290 nan 0.000 0.540 103 E N -0.848 119.394 120.200 0.071 0.000 2.347 103 E HA 0.151 4.503 4.350 0.004 0.000 0.196 103 E C 2.594 179.178 176.600 -0.026 0.000 1.008 103 E CA 2.126 58.542 56.400 0.028 0.000 0.852 103 E CB -0.284 29.418 29.700 0.003 0.000 0.783 103 E HN 1.168 nan 8.360 nan 0.000 0.505 104 S N -0.862 114.773 115.700 -0.108 0.000 2.489 104 S HA 0.258 4.730 4.470 0.004 0.000 0.228 104 S C -0.099 174.233 174.600 -0.447 0.000 0.995 104 S CA -0.002 57.998 58.200 -0.333 0.000 0.934 104 S CB -0.108 62.773 63.200 -0.531 0.000 0.771 104 S HN 0.498 nan 8.310 nan 0.000 0.522 105 F N 1.391 121.478 119.950 0.228 0.000 2.499 105 F HA 0.436 4.966 4.527 0.005 0.000 0.333 105 F C -0.020 175.816 175.800 0.061 0.000 1.138 105 F CA -0.832 57.294 58.000 0.210 0.000 0.945 105 F CB 1.337 40.514 39.000 0.295 0.000 1.181 105 F HN -0.081 nan 8.300 nan 0.000 0.435 106 E N 4.679 124.982 120.200 0.172 0.000 2.165 106 E HA 0.451 4.804 4.350 0.004 0.000 0.266 106 E C -1.217 175.347 176.600 -0.060 0.000 0.889 106 E CA -0.712 55.706 56.400 0.031 0.000 0.756 106 E CB 1.272 30.996 29.700 0.040 0.000 1.131 106 E HN 0.648 nan 8.360 nan 0.000 0.411 107 L N 5.286 126.407 121.223 -0.170 0.000 2.361 107 L HA 0.261 4.603 4.340 0.004 0.000 0.278 107 L C 1.115 177.894 176.870 -0.151 0.000 1.113 107 L CA 0.278 54.965 54.840 -0.255 0.000 0.849 107 L CB 0.427 42.321 42.059 -0.275 0.000 1.155 107 L HN 0.597 nan 8.230 nan 0.000 0.452 108 R N 2.168 122.556 120.500 -0.186 0.000 2.572 108 R HA 0.340 4.682 4.340 0.004 0.000 0.370 108 R C 0.130 176.376 176.300 -0.091 0.000 1.005 108 R CA -0.283 55.775 56.100 -0.069 0.000 1.146 108 R CB 1.306 31.606 30.300 -0.000 0.000 1.390 108 R HN 0.762 nan 8.270 nan 0.000 0.553 109 G N 0.513 109.085 108.800 -0.380 0.000 2.655 109 G HA2 0.484 4.446 3.960 0.004 0.000 0.296 109 G HA3 0.484 4.446 3.960 0.004 0.000 0.296 109 G C -1.623 172.807 174.900 -0.783 0.000 1.485 109 G CA -0.564 44.358 45.100 -0.297 0.000 0.869 109 G HN 0.003 nan 8.290 nan 0.000 0.540 110 F N 0.587 120.278 119.950 -0.432 0.000 2.562 110 F HA 0.735 5.263 4.527 0.003 0.000 0.319 110 F C -0.709 174.724 175.800 -0.611 0.000 1.154 110 F CA -0.951 56.888 58.000 -0.268 0.000 0.931 110 F CB 2.096 40.988 39.000 -0.181 0.000 1.198 110 F HN 0.334 nan 8.300 nan 0.000 0.444 111 F N 1.276 121.280 119.950 0.090 0.000 2.593 111 F HA 0.675 5.204 4.527 0.003 0.000 0.320 111 F C -0.203 175.595 175.800 -0.004 0.000 1.060 111 F CA -0.848 57.170 58.000 0.031 0.000 0.940 111 F CB 1.910 40.904 39.000 -0.012 0.000 1.268 111 F HN 0.408 nan 8.300 nan 0.000 0.475 112 D N -0.775 119.685 120.400 0.100 0.000 2.738 112 D HA 0.341 4.984 4.640 0.004 0.000 0.308 112 D C -0.528 175.676 176.300 -0.159 0.000 1.311 112 D CA -0.192 53.806 54.000 -0.003 0.000 0.799 112 D CB 2.386 43.191 40.800 0.009 0.000 1.332 112 D HN 0.420 nan 8.370 nan 0.000 0.441 113 V N -1.775 118.057 119.914 -0.138 0.000 3.502 113 V HA 0.308 4.430 4.120 0.004 0.000 0.288 113 V C 0.338 176.435 176.094 0.006 0.000 1.461 113 V CA -0.041 62.145 62.300 -0.190 0.000 1.029 113 V CB 0.577 32.334 31.823 -0.109 0.000 0.843 113 V HN 0.355 nan 8.190 nan 0.000 0.438 114 D N 2.691 123.097 120.400 0.011 0.000 2.363 114 D HA 0.216 4.858 4.640 0.004 0.000 0.263 114 D C -1.411 174.923 176.300 0.057 0.000 1.258 114 D CA -1.853 52.168 54.000 0.035 0.000 0.907 114 D CB 1.787 42.599 40.800 0.019 0.000 1.107 114 D HN 0.164 nan 8.370 nan 0.000 0.495 115 P HA -0.161 nan 4.420 nan 0.000 0.218 115 P C 0.807 178.133 177.300 0.044 0.000 1.146 115 P CA 0.967 64.110 63.100 0.071 0.000 0.820 115 P CB 0.265 31.999 31.700 0.055 0.000 0.778 116 E N -1.061 119.157 120.200 0.030 0.000 2.479 116 E HA -0.025 4.327 4.350 0.004 0.000 0.193 116 E C 1.364 177.969 176.600 0.009 0.000 1.049 116 E CA 0.351 56.761 56.400 0.016 0.000 0.870 116 E CB 0.081 29.787 29.700 0.011 0.000 0.944 116 E HN 0.190 nan 8.360 nan 0.000 0.492 117 K N -0.435 119.973 120.400 0.013 0.000 2.365 117 K HA 0.139 4.461 4.320 0.004 0.000 0.195 117 K C 0.295 176.894 176.600 -0.001 0.000 1.079 117 K CA -0.072 56.215 56.287 -0.000 0.000 0.979 117 K CB 1.154 33.654 32.500 0.000 0.000 0.929 117 K HN -0.104 nan 8.250 nan 0.000 0.523 118 V N 1.327 121.254 119.914 0.022 0.000 2.763 118 V HA 0.071 4.193 4.120 0.004 0.000 0.306 118 V C 1.391 177.491 176.094 0.010 0.000 1.059 118 V CA 1.317 63.635 62.300 0.030 0.000 1.138 118 V CB 0.539 32.417 31.823 0.091 0.000 0.940 118 V HN 0.766 nan 8.190 nan 0.000 0.489 119 G N 3.628 112.423 108.800 -0.008 0.000 2.205 119 G HA2 -0.304 3.659 3.960 0.004 0.000 0.261 119 G HA3 -0.304 3.659 3.960 0.004 0.000 0.261 119 G C 0.506 175.385 174.900 -0.035 0.000 0.980 119 G CA 0.442 45.531 45.100 -0.017 0.000 0.632 119 G HN 0.805 nan 8.290 nan 0.000 0.533 120 R N 1.353 121.826 120.500 -0.044 0.000 2.316 120 R HA 0.446 4.789 4.340 0.004 0.000 0.314 120 R C -2.444 173.797 176.300 -0.097 0.000 1.069 120 R CA -1.418 54.645 56.100 -0.061 0.000 0.959 120 R CB 0.598 30.864 30.300 -0.056 0.000 0.987 120 R HN 0.101 nan 8.270 nan 0.000 0.446 121 P HA 0.038 nan 4.420 nan 0.000 0.275 121 P C -1.130 176.062 177.300 -0.181 0.000 1.227 121 P CA -0.300 62.724 63.100 -0.127 0.000 0.781 121 P CB 1.240 32.886 31.700 -0.090 0.000 0.906 122 V N 0.170 119.919 119.914 -0.274 0.000 3.181 122 V HA 0.556 4.679 4.120 0.004 0.000 0.308 122 V C -0.198 175.677 176.094 -0.365 0.000 1.214 122 V CA -1.658 60.423 62.300 -0.364 0.000 1.053 122 V CB 1.773 33.235 31.823 -0.602 0.000 1.069 122 V HN 0.334 nan 8.190 nan 0.000 0.441 123 R N 1.104 121.424 120.500 -0.300 0.000 2.501 123 R HA 0.356 4.698 4.340 0.004 0.000 0.319 123 R C 1.171 177.369 176.300 -0.170 0.000 0.913 123 R CA 1.550 57.547 56.100 -0.172 0.000 1.104 123 R CB -0.438 29.817 30.300 -0.074 0.000 0.901 123 R HN 2.365 nan 8.270 nan 0.000 0.407 124 G N 2.151 110.907 108.800 -0.072 0.000 2.160 124 G HA2 -0.193 3.769 3.960 0.004 0.000 0.251 124 G HA3 -0.193 3.769 3.960 0.004 0.000 0.251 124 G C 0.286 175.215 174.900 0.048 0.000 1.008 124 G CA 0.202 45.316 45.100 0.022 0.000 0.724 124 G HN 1.240 nan 8.290 nan 0.000 0.514 125 G N -2.804 105.937 108.800 -0.100 0.000 2.368 125 G HA2 0.558 4.520 3.960 0.004 0.000 0.269 125 G HA3 0.558 4.520 3.960 0.004 0.000 0.269 125 G C -1.210 173.578 174.900 -0.187 0.000 1.291 125 G CA 0.374 45.439 45.100 -0.059 0.000 0.903 125 G HN 1.643 nan 8.290 nan 0.000 0.483 126 V N 0.220 120.065 119.914 -0.115 0.000 2.971 126 V HA 0.663 4.785 4.120 0.004 0.000 0.309 126 V C -0.425 175.601 176.094 -0.113 0.000 1.130 126 V CA -1.004 61.213 62.300 -0.139 0.000 0.964 126 V CB 1.777 33.552 31.823 -0.080 0.000 1.029 126 V HN 0.778 nan 8.190 nan 0.000 0.427 127 I N 4.980 125.475 120.570 -0.125 0.000 2.533 127 I HA 0.291 4.463 4.170 0.004 0.000 0.284 127 I C 0.334 176.382 176.117 -0.115 0.000 1.109 127 I CA 0.281 61.519 61.300 -0.103 0.000 1.412 127 I CB 0.429 38.391 38.000 -0.064 0.000 1.396 127 I HN 0.646 nan 8.210 nan 0.000 0.543 128 E N 4.244 124.310 120.200 -0.224 0.000 2.281 128 E HA 0.328 4.680 4.350 0.004 0.000 0.262 128 E C -0.624 176.006 176.600 0.049 0.000 0.933 128 E CA -0.913 55.421 56.400 -0.110 0.000 0.809 128 E CB 1.790 31.378 29.700 -0.187 0.000 1.242 128 E HN 0.486 nan 8.360 nan 0.000 0.418 129 H N 1.511 120.636 119.070 0.093 0.000 2.764 129 H HA 0.010 4.568 4.556 0.004 0.000 0.341 129 H C 1.175 176.669 175.328 0.277 0.000 1.072 129 H CA -0.015 56.121 56.048 0.146 0.000 1.444 129 H CB 1.278 31.096 29.762 0.093 0.000 1.458 129 H HN 0.476 nan 8.280 nan 0.000 0.572 130 V N 1.613 121.520 119.914 -0.011 0.000 2.828 130 V HA -0.196 3.926 4.120 0.004 0.000 0.260 130 V C 1.383 177.577 176.094 0.167 0.000 1.101 130 V CA 1.847 64.213 62.300 0.110 0.000 1.123 130 V CB -0.257 31.533 31.823 -0.055 0.000 0.704 130 V HN 0.602 nan 8.190 nan 0.000 0.493 131 D N 0.343 120.990 120.400 0.413 0.000 2.309 131 D HA -0.040 4.602 4.640 0.004 0.000 0.212 131 D C 1.639 178.048 176.300 0.182 0.000 0.968 131 D CA 0.929 55.102 54.000 0.288 0.000 0.882 131 D CB -0.044 40.923 40.800 0.278 0.000 0.918 131 D HN 0.449 nan 8.370 nan 0.000 0.503 132 L N 0.303 121.671 121.223 0.241 0.000 2.591 132 L HA 0.107 4.450 4.340 0.004 0.000 0.228 132 L C 1.942 178.907 176.870 0.158 0.000 1.133 132 L CA 0.409 55.377 54.840 0.212 0.000 0.880 132 L CB -0.318 41.912 42.059 0.285 0.000 1.033 132 L HN 0.024 nan 8.230 nan 0.000 0.450 133 L N 0.109 121.339 121.223 0.012 0.000 2.012 133 L HA -0.198 4.145 4.340 0.004 0.000 0.210 133 L C -0.227 176.595 176.870 -0.080 0.000 1.073 133 L CA 1.468 56.189 54.840 -0.199 0.000 0.748 133 L CB -1.662 40.194 42.059 -0.338 0.000 0.891 133 L HN 0.233 nan 8.230 nan 0.000 0.431 134 P HA -0.177 nan 4.420 nan 0.000 0.221 134 P C 1.118 178.424 177.300 0.010 0.000 1.145 134 P CA 1.152 64.245 63.100 -0.012 0.000 0.795 134 P CB 0.079 31.780 31.700 0.002 0.000 0.775 135 Q N -1.960 117.861 119.800 0.034 0.000 2.247 135 Q HA 0.159 4.502 4.340 0.004 0.000 0.204 135 Q C 1.456 177.499 176.000 0.071 0.000 0.872 135 Q CA 0.340 56.174 55.803 0.051 0.000 0.951 135 Q CB 0.195 28.970 28.738 0.062 0.000 1.099 135 Q HN 0.046 nan 8.270 nan 0.000 0.501 136 R N -1.850 118.693 120.500 0.072 0.000 2.492 136 R HA 0.256 4.598 4.340 0.004 0.000 0.219 136 R C 1.426 177.765 176.300 0.066 0.000 0.886 136 R CA 0.341 56.509 56.100 0.114 0.000 1.003 136 R CB 0.266 30.729 30.300 0.272 0.000 1.345 136 R HN 0.068 nan 8.270 nan 0.000 0.631 137 V N 2.064 121.979 119.914 0.001 0.000 2.273 137 V HA -0.006 4.117 4.120 0.004 0.000 0.242 137 V C -1.638 174.463 176.094 0.011 0.000 1.035 137 V CA 0.831 63.123 62.300 -0.015 0.000 1.013 137 V CB -1.017 30.767 31.823 -0.065 0.000 0.652 137 V HN 0.094 nan 8.190 nan 0.000 0.452 138 P HA 0.045 nan 4.420 nan 0.000 0.255 138 P C 0.852 178.166 177.300 0.022 0.000 1.161 138 P CA 2.118 65.228 63.100 0.016 0.000 0.768 138 P CB -0.301 31.406 31.700 0.013 0.000 0.746 139 G N 3.505 112.319 108.800 0.024 0.000 2.196 139 G HA2 -0.348 3.615 3.960 0.004 0.000 0.268 139 G HA3 -0.348 3.615 3.960 0.004 0.000 0.268 139 G C 1.028 175.943 174.900 0.024 0.000 0.975 139 G CA 0.480 45.593 45.100 0.021 0.000 0.648 139 G HN 0.568 nan 8.290 nan 0.000 0.538 140 R N -1.221 119.300 120.500 0.035 0.000 2.444 140 R HA 0.417 4.759 4.340 0.004 0.000 0.201 140 R C 0.528 176.862 176.300 0.056 0.000 0.861 140 R CA 0.334 56.458 56.100 0.041 0.000 1.034 140 R CB 0.858 31.185 30.300 0.046 0.000 1.347 140 R HN 0.400 nan 8.270 nan 0.000 0.659 141 I N 1.484 122.089 120.570 0.057 0.000 2.439 141 I HA 0.196 4.369 4.170 0.004 0.000 0.285 141 I C -0.165 175.999 176.117 0.078 0.000 1.021 141 I CA -0.255 61.084 61.300 0.065 0.000 1.091 141 I CB 2.256 40.276 38.000 0.033 0.000 1.242 141 I HN -0.046 nan 8.210 nan 0.000 0.439 142 E N 4.845 125.133 120.200 0.146 0.000 2.251 142 E HA 0.323 4.675 4.350 0.004 0.000 0.194 142 E C -0.089 176.566 176.600 0.092 0.000 0.964 142 E CA 0.659 57.163 56.400 0.172 0.000 0.868 142 E CB 0.630 30.561 29.700 0.386 0.000 0.828 142 E HN 0.461 nan 8.360 nan 0.000 0.481 143 I N 0.801 121.415 120.570 0.074 0.000 2.465 143 I HA 0.530 4.703 4.170 0.004 0.000 0.291 143 I C -0.829 175.280 176.117 -0.013 0.000 1.014 143 I CA -1.178 60.116 61.300 -0.009 0.000 1.093 143 I CB 1.939 39.902 38.000 -0.063 0.000 1.267 143 I HN -0.093 nan 8.210 nan 0.000 0.431 144 A N 6.816 129.621 122.820 -0.026 0.000 2.318 144 A HA 0.784 5.107 4.320 0.004 0.000 0.324 144 A C -1.005 176.597 177.584 0.030 0.000 1.170 144 A CA -0.497 51.531 52.037 -0.015 0.000 0.810 144 A CB 0.931 19.906 19.000 -0.042 0.000 1.198 144 A HN 0.560 nan 8.150 nan 0.000 0.484 145 L N 2.585 123.852 121.223 0.073 0.000 2.261 145 L HA 0.332 4.675 4.340 0.004 0.000 0.289 145 L C -0.277 176.697 176.870 0.173 0.000 1.059 145 L CA -0.110 54.851 54.840 0.202 0.000 0.816 145 L CB 1.036 43.216 42.059 0.201 0.000 1.191 145 L HN 0.648 nan 8.230 nan 0.000 0.431 146 L N 4.385 125.755 121.223 0.245 0.000 2.268 146 L HA 0.409 4.752 4.340 0.004 0.000 0.289 146 L C 0.653 177.654 176.870 0.218 0.000 1.064 146 L CA 0.400 55.343 54.840 0.171 0.000 0.824 146 L CB 0.587 42.713 42.059 0.112 0.000 1.202 146 L HN 0.741 nan 8.230 nan 0.000 0.433 147 T N 2.013 116.618 114.554 0.085 0.000 3.448 147 T HA 0.401 4.753 4.350 0.004 0.000 0.271 147 T C 0.028 174.743 174.700 0.026 0.000 1.002 147 T CA -0.074 62.039 62.100 0.022 0.000 0.995 147 T CB -0.439 68.340 68.868 -0.147 0.000 1.153 147 T HN 0.331 nan 8.240 nan 0.000 0.510 148 V N -1.839 118.103 119.914 0.046 0.000 3.109 148 V HA 0.804 4.926 4.120 0.004 0.000 0.317 148 V C -2.623 173.495 176.094 0.040 0.000 1.074 148 V CA -2.746 59.574 62.300 0.034 0.000 1.033 148 V CB 0.254 32.094 31.823 0.027 0.000 1.111 148 V HN 0.094 nan 8.190 nan 0.000 0.458 149 P HA 0.210 nan 4.420 nan 0.000 0.270 149 P C 0.817 178.136 177.300 0.033 0.000 1.223 149 P CA -0.232 62.889 63.100 0.034 0.000 0.785 149 P CB 0.402 32.117 31.700 0.025 0.000 0.923 150 R N 2.690 123.210 120.500 0.033 0.000 2.112 150 R HA -0.234 4.109 4.340 0.004 0.000 0.242 150 R C 1.667 177.977 176.300 0.016 0.000 1.137 150 R CA 2.119 58.234 56.100 0.025 0.000 0.944 150 R CB -0.519 29.792 30.300 0.018 0.000 0.857 150 R HN 0.581 nan 8.270 nan 0.000 0.435 151 E N 0.145 120.353 120.200 0.014 0.000 2.333 151 E HA -0.140 4.212 4.350 0.004 0.000 0.198 151 E C 1.214 177.820 176.600 0.010 0.000 1.007 151 E CA 1.371 57.777 56.400 0.010 0.000 0.845 151 E CB 0.003 29.709 29.700 0.009 0.000 0.766 151 E HN 0.532 nan 8.360 nan 0.000 0.507 152 A N 0.770 123.598 122.820 0.013 0.000 2.252 152 A HA 0.552 4.874 4.320 0.004 0.000 0.213 152 A C 2.288 179.878 177.584 0.011 0.000 1.188 152 A CA 0.636 52.680 52.037 0.012 0.000 0.863 152 A CB -0.005 19.002 19.000 0.013 0.000 0.893 152 A HN 0.308 nan 8.150 nan 0.000 0.495 153 A N 0.085 122.914 122.820 0.015 0.000 1.873 153 A HA -0.267 4.055 4.320 0.004 0.000 0.218 153 A C 2.128 179.715 177.584 0.005 0.000 1.193 153 A CA 2.252 54.297 52.037 0.015 0.000 0.629 153 A CB -0.562 18.451 19.000 0.021 0.000 0.826 153 A HN 0.496 nan 8.150 nan 0.000 0.447 154 Q N 0.013 119.813 119.800 0.001 0.000 2.096 154 Q HA -0.160 4.182 4.340 0.004 0.000 0.204 154 Q C 1.938 177.935 176.000 -0.006 0.000 0.982 154 Q CA 2.352 58.152 55.803 -0.005 0.000 0.850 154 Q CB -0.308 28.427 28.738 -0.005 0.000 0.901 154 Q HN 0.702 nan 8.270 nan 0.000 0.422 155 K N -0.620 119.779 120.400 -0.003 0.000 2.057 155 K HA -0.032 4.290 4.320 0.004 0.000 0.206 155 K C 2.042 178.637 176.600 -0.008 0.000 1.050 155 K CA 1.045 57.330 56.287 -0.003 0.000 0.935 155 K CB -0.237 32.264 32.500 0.002 0.000 0.715 155 K HN 0.275 nan 8.250 nan 0.000 0.439 156 A N 1.508 124.323 122.820 -0.008 0.000 1.930 156 A HA -0.087 4.235 4.320 0.004 0.000 0.217 156 A C 2.353 179.921 177.584 -0.026 0.000 1.175 156 A CA 1.732 53.759 52.037 -0.017 0.000 0.627 156 A CB -0.596 18.398 19.000 -0.009 0.000 0.815 156 A HN 0.323 nan 8.150 nan 0.000 0.443 157 A N 0.044 122.853 122.820 -0.019 0.000 1.930 157 A HA -0.159 4.164 4.320 0.004 0.000 0.217 157 A C 1.729 179.296 177.584 -0.028 0.000 1.175 157 A CA 1.763 53.786 52.037 -0.024 0.000 0.627 157 A CB -0.501 18.488 19.000 -0.018 0.000 0.815 157 A HN 0.457 nan 8.150 nan 0.000 0.443 158 D N 0.196 120.583 120.400 -0.022 0.000 2.144 158 D HA -0.114 4.528 4.640 0.004 0.000 0.199 158 D C 1.926 178.211 176.300 -0.026 0.000 0.984 158 D CA 1.026 55.014 54.000 -0.020 0.000 0.834 158 D CB -0.293 40.499 40.800 -0.013 0.000 0.955 158 D HN 0.469 nan 8.370 nan 0.000 0.465 159 L N 0.105 121.309 121.223 -0.031 0.000 2.109 159 L HA -0.087 4.255 4.340 0.004 0.000 0.207 159 L C 2.525 179.355 176.870 -0.066 0.000 1.086 159 L CA 0.470 55.286 54.840 -0.041 0.000 0.760 159 L CB -0.284 41.749 42.059 -0.043 0.000 0.910 159 L HN 0.020 nan 8.230 nan 0.000 0.437 160 L N -1.062 120.116 121.223 -0.075 0.000 2.056 160 L HA -0.174 4.168 4.340 0.004 0.000 0.207 160 L C 2.504 179.335 176.870 -0.065 0.000 1.078 160 L CA 0.754 55.538 54.840 -0.093 0.000 0.749 160 L CB -0.426 41.580 42.059 -0.087 0.000 0.901 160 L HN 0.015 nan 8.230 nan 0.000 0.433 161 V N 0.031 119.917 119.914 -0.045 0.000 2.261 161 V HA -0.315 3.808 4.120 0.004 0.000 0.246 161 V C 2.744 178.821 176.094 -0.028 0.000 1.047 161 V CA 1.903 64.184 62.300 -0.032 0.000 1.015 161 V CB -0.896 30.912 31.823 -0.025 0.000 0.642 161 V HN 0.492 nan 8.190 nan 0.000 0.446 162 A N -0.130 122.673 122.820 -0.028 0.000 1.978 162 A HA -0.150 4.172 4.320 0.004 0.000 0.220 162 A C 2.266 179.835 177.584 -0.026 0.000 1.170 162 A CA 2.091 54.115 52.037 -0.022 0.000 0.636 162 A CB -0.672 18.317 19.000 -0.018 0.000 0.810 162 A HN 0.632 nan 8.150 nan 0.000 0.448 163 A N -2.083 120.712 122.820 -0.041 0.000 2.167 163 A HA 0.391 4.714 4.320 0.004 0.000 0.214 163 A C 1.771 179.333 177.584 -0.037 0.000 1.151 163 A CA 1.329 53.337 52.037 -0.048 0.000 0.735 163 A CB -0.758 18.187 19.000 -0.091 0.000 0.802 163 A HN 1.928 nan 8.150 nan 0.000 0.467 164 G N -1.472 107.311 108.800 -0.029 0.000 2.138 164 G HA2 -0.162 3.800 3.960 0.004 0.000 0.193 164 G HA3 -0.162 3.800 3.960 0.004 0.000 0.193 164 G C 0.090 174.984 174.900 -0.010 0.000 0.998 164 G CA 0.028 45.120 45.100 -0.014 0.000 0.668 164 G HN 0.550 nan 8.290 nan 0.000 0.516 165 I N 0.381 120.936 120.570 -0.025 0.000 2.836 165 I HA 0.402 4.574 4.170 0.004 0.000 0.285 165 I C 1.418 177.534 176.117 -0.001 0.000 1.174 165 I CA 0.501 61.790 61.300 -0.019 0.000 1.405 165 I CB 0.689 38.663 38.000 -0.043 0.000 1.385 165 I HN 0.166 nan 8.210 nan 0.000 0.594 166 K N 3.756 124.166 120.400 0.016 0.000 2.335 166 K HA 0.332 4.655 4.320 0.004 0.000 0.195 166 K C 0.401 176.992 176.600 -0.015 0.000 1.058 166 K CA 0.321 56.621 56.287 0.022 0.000 0.988 166 K CB 0.493 33.040 32.500 0.078 0.000 0.880 166 K HN 0.757 nan 8.250 nan 0.000 0.513 167 G N 0.943 109.719 108.800 -0.039 0.000 2.682 167 G HA2 0.610 4.572 3.960 0.004 0.000 0.300 167 G HA3 0.610 4.572 3.960 0.004 0.000 0.300 167 G C -1.391 173.466 174.900 -0.073 0.000 1.391 167 G CA -0.582 44.471 45.100 -0.078 0.000 0.990 167 G HN -0.031 nan 8.290 nan 0.000 0.501 168 I N 1.478 122.003 120.570 -0.076 0.000 2.447 168 I HA 0.279 4.451 4.170 0.004 0.000 0.287 168 I C -0.990 175.076 176.117 -0.086 0.000 1.023 168 I CA -0.824 60.440 61.300 -0.061 0.000 1.083 168 I CB 2.260 40.233 38.000 -0.045 0.000 1.245 168 I HN 0.256 nan 8.210 nan 0.000 0.434 169 L N 7.084 128.264 121.223 -0.073 0.000 2.270 169 L HA 0.376 4.718 4.340 0.004 0.000 0.286 169 L C -0.204 176.586 176.870 -0.133 0.000 1.059 169 L CA -0.056 54.693 54.840 -0.152 0.000 0.839 169 L CB 0.353 42.344 42.059 -0.113 0.000 1.221 169 L HN 0.484 nan 8.230 nan 0.000 0.431 170 N N 3.601 122.182 118.700 -0.198 0.000 2.420 170 N HA 0.179 4.922 4.740 0.004 0.000 0.249 170 N C -0.036 175.347 175.510 -0.211 0.000 1.033 170 N CA 0.038 53.024 53.050 -0.107 0.000 0.944 170 N CB 0.392 38.834 38.487 -0.075 0.000 1.113 170 N HN 0.434 nan 8.380 nan 0.000 0.502 171 F N 1.506 121.453 119.950 -0.006 0.000 2.727 171 F HA 0.400 4.928 4.527 0.002 0.000 0.302 171 F C 1.249 177.068 175.800 0.032 0.000 1.097 171 F CA -0.285 57.724 58.000 0.016 0.000 1.330 171 F CB -0.021 38.989 39.000 0.017 0.000 1.084 171 F HN 0.422 nan 8.300 nan 0.000 0.578 172 A N 1.548 124.459 122.820 0.152 0.000 2.310 172 A HA 0.481 4.803 4.320 0.004 0.000 0.299 172 A C -2.028 175.581 177.584 0.041 0.000 1.147 172 A CA -1.461 50.634 52.037 0.097 0.000 0.818 172 A CB -0.099 18.943 19.000 0.071 0.000 1.096 172 A HN -0.041 nan 8.150 nan 0.000 0.495 173 P HA 0.201 nan 4.420 nan 0.000 0.225 173 P C -0.487 176.803 177.300 -0.018 0.000 1.768 173 P CA 0.352 63.446 63.100 -0.011 0.000 0.943 173 P CB -0.726 30.958 31.700 -0.028 0.000 1.936 174 V N -1.924 117.981 119.914 -0.015 0.000 3.114 174 V HA 0.532 4.655 4.120 0.004 0.000 0.308 174 V C -0.703 175.375 176.094 -0.026 0.000 1.168 174 V CA -1.170 61.119 62.300 -0.019 0.000 1.015 174 V CB 2.351 34.168 31.823 -0.009 0.000 1.050 174 V HN -0.202 nan 8.190 nan 0.000 0.433 175 V N 4.024 123.922 119.914 -0.027 0.000 2.348 175 V HA 0.397 4.519 4.120 0.004 0.000 0.270 175 V C 0.289 176.367 176.094 -0.027 0.000 1.037 175 V CA -0.334 61.947 62.300 -0.032 0.000 0.872 175 V CB 0.737 32.541 31.823 -0.032 0.000 1.002 175 V HN 0.750 nan 8.190 nan 0.000 0.464 176 L N 4.802 126.008 121.223 -0.029 0.000 2.397 176 L HA 0.365 4.708 4.340 0.004 0.000 0.271 176 L C 0.501 177.356 176.870 -0.025 0.000 1.148 176 L CA -0.015 54.810 54.840 -0.025 0.000 0.825 176 L CB 0.550 42.593 42.059 -0.027 0.000 1.117 176 L HN 0.621 nan 8.230 nan 0.000 0.456 177 E N 2.893 123.081 120.200 -0.021 0.000 2.113 177 E HA 0.468 4.820 4.350 0.004 0.000 0.273 177 E C -0.948 175.640 176.600 -0.020 0.000 0.924 177 E CA -0.425 55.963 56.400 -0.020 0.000 0.764 177 E CB 1.882 31.572 29.700 -0.017 0.000 1.104 177 E HN 0.403 nan 8.360 nan 0.000 0.406 178 V N 0.487 120.388 119.914 -0.021 0.000 3.114 178 V HA 0.619 4.742 4.120 0.004 0.000 0.308 178 V C -2.686 173.397 176.094 -0.019 0.000 1.168 178 V CA -2.646 59.641 62.300 -0.021 0.000 1.015 178 V CB 1.225 33.033 31.823 -0.025 0.000 1.050 178 V HN 0.409 nan 8.190 nan 0.000 0.433 179 P HA 0.180 nan 4.420 nan 0.000 0.267 179 P C 0.812 178.104 177.300 -0.014 0.000 1.200 179 P CA -0.129 62.964 63.100 -0.013 0.000 0.772 179 P CB 0.581 32.275 31.700 -0.011 0.000 0.855 180 K N 2.948 123.340 120.400 -0.012 0.000 2.107 180 K HA -0.251 4.071 4.320 0.004 0.000 0.211 180 K C 1.216 177.810 176.600 -0.011 0.000 1.049 180 K CA 1.791 58.070 56.287 -0.012 0.000 0.927 180 K CB -0.052 32.442 32.500 -0.009 0.000 0.714 180 K HN 0.507 nan 8.250 nan 0.000 0.452 181 E N 0.612 120.808 120.200 -0.007 0.000 2.516 181 E HA -0.026 4.326 4.350 0.004 0.000 0.199 181 E C 0.007 176.605 176.600 -0.004 0.000 1.069 181 E CA 0.190 56.589 56.400 -0.002 0.000 0.876 181 E CB -0.041 29.661 29.700 0.003 0.000 0.843 181 E HN 0.099 nan 8.360 nan 0.000 0.530 182 V N 1.680 121.587 119.914 -0.012 0.000 2.370 182 V HA 0.497 4.620 4.120 0.004 0.000 0.283 182 V C 0.257 176.334 176.094 -0.029 0.000 1.023 182 V CA -0.787 61.502 62.300 -0.019 0.000 0.857 182 V CB 1.314 33.124 31.823 -0.022 0.000 0.985 182 V HN 0.294 nan 8.190 nan 0.000 0.443 183 A N 5.119 127.916 122.820 -0.037 0.000 2.354 183 A HA 0.744 5.067 4.320 0.004 0.000 0.269 183 A C -0.446 177.098 177.584 -0.067 0.000 1.109 183 A CA -0.278 51.727 52.037 -0.053 0.000 0.800 183 A CB 0.800 19.762 19.000 -0.064 0.000 1.045 183 A HN 0.704 nan 8.150 nan 0.000 0.489 184 V N 2.717 122.589 119.914 -0.070 0.000 2.638 184 V HA 0.484 4.606 4.120 0.004 0.000 0.306 184 V C -0.681 175.354 176.094 -0.099 0.000 1.052 184 V CA -0.631 61.620 62.300 -0.081 0.000 0.885 184 V CB 1.879 33.662 31.823 -0.066 0.000 0.999 184 V HN 0.946 nan 8.190 nan 0.000 0.424 185 E N 3.115 123.239 120.200 -0.127 0.000 2.256 185 E HA 0.462 4.814 4.350 0.004 0.000 0.268 185 E C -1.268 175.215 176.600 -0.194 0.000 0.877 185 E CA -0.645 55.665 56.400 -0.151 0.000 0.757 185 E CB 2.334 31.933 29.700 -0.169 0.000 1.183 185 E HN 0.624 nan 8.360 nan 0.000 0.418 186 N N 1.162 119.754 118.700 -0.180 0.000 2.443 186 N HA 0.339 5.082 4.740 0.004 0.000 0.295 186 N C -0.696 174.658 175.510 -0.259 0.000 1.076 186 N CA -0.414 52.509 53.050 -0.212 0.000 0.919 186 N CB 2.174 40.580 38.487 -0.136 0.000 1.176 186 N HN 0.076 nan 8.380 nan 0.000 0.487 187 V N 1.803 121.489 119.914 -0.379 0.000 2.325 187 V HA 0.148 4.271 4.120 0.004 0.000 0.280 187 V C -0.464 175.536 176.094 -0.156 0.000 1.016 187 V CA -0.649 61.447 62.300 -0.340 0.000 0.818 187 V CB 1.166 32.594 31.823 -0.659 0.000 1.019 187 V HN 0.534 nan 8.190 nan 0.000 0.434 188 D N 3.816 124.184 120.400 -0.053 0.000 2.462 188 D HA 0.215 4.857 4.640 0.004 0.000 0.249 188 D C 0.702 177.037 176.300 0.058 0.000 1.117 188 D CA -0.575 53.429 54.000 0.006 0.000 0.900 188 D CB 1.191 41.961 40.800 -0.049 0.000 1.039 188 D HN 0.404 nan 8.370 nan 0.000 0.516 189 F N 3.264 123.217 119.950 0.005 0.000 2.259 189 F HA 0.047 4.574 4.527 0.001 0.000 0.298 189 F C 1.257 177.062 175.800 0.008 0.000 1.088 189 F CA 0.583 58.589 58.000 0.009 0.000 1.358 189 F CB -0.265 38.750 39.000 0.024 0.000 1.040 189 F HN 0.242 nan 8.300 nan 0.000 0.505 190 L N 0.726 121.405 121.223 -0.906 0.000 2.141 190 L HA -0.099 4.243 4.340 0.004 0.000 0.209 190 L C 2.923 179.599 176.870 -0.325 0.000 1.094 190 L CA 1.047 55.425 54.840 -0.771 0.000 0.763 190 L CB -1.014 40.699 42.059 -0.577 0.000 0.908 190 L HN 0.378 nan 8.230 nan 0.000 0.437 191 A N 0.144 122.842 122.820 -0.202 0.000 1.898 191 A HA -0.074 4.248 4.320 0.004 0.000 0.216 191 A C 2.405 179.947 177.584 -0.070 0.000 1.181 191 A CA 1.493 53.463 52.037 -0.112 0.000 0.620 191 A CB -1.145 17.806 19.000 -0.081 0.000 0.819 191 A HN 0.415 nan 8.150 nan 0.000 0.442 192 G N -0.242 108.530 108.800 -0.047 0.000 2.418 192 G HA2 -0.197 3.765 3.960 0.004 0.000 0.217 192 G HA3 -0.197 3.765 3.960 0.004 0.000 0.217 192 G C 1.587 176.494 174.900 0.012 0.000 1.158 192 G CA 0.991 46.096 45.100 0.008 0.000 0.771 192 G HN 0.408 nan 8.290 nan 0.000 0.545 193 L N 0.376 121.582 121.223 -0.028 0.000 2.017 193 L HA -0.114 4.229 4.340 0.004 0.000 0.208 193 L C 3.182 180.046 176.870 -0.010 0.000 1.073 193 L CA 1.827 56.657 54.840 -0.016 0.000 0.745 193 L CB -0.465 41.544 42.059 -0.083 0.000 0.894 193 L HN 0.230 nan 8.230 nan 0.000 0.432 194 T N -1.142 113.388 114.554 -0.040 0.000 2.867 194 T HA -0.162 4.191 4.350 0.004 0.000 0.268 194 T C 1.940 176.663 174.700 0.038 0.000 1.057 194 T CA 0.912 63.003 62.100 -0.014 0.000 1.136 194 T CB -0.135 68.705 68.868 -0.047 0.000 0.874 194 T HN 0.288 nan 8.240 nan 0.000 0.466 195 R N 0.412 120.934 120.500 0.037 0.000 2.075 195 R HA 0.080 4.423 4.340 0.004 0.000 0.232 195 R C 2.440 178.833 176.300 0.154 0.000 1.126 195 R CA 0.931 57.086 56.100 0.092 0.000 0.963 195 R CB -0.507 29.837 30.300 0.073 0.000 0.858 195 R HN 0.356 nan 8.270 nan 0.000 0.435 196 L N 0.105 121.391 121.223 0.105 0.000 2.046 196 L HA -0.224 4.118 4.340 0.004 0.000 0.208 196 L C 2.698 179.624 176.870 0.093 0.000 1.077 196 L CA 1.357 56.259 54.840 0.102 0.000 0.747 196 L CB -0.513 41.590 42.059 0.072 0.000 0.896 196 L HN 0.257 nan 8.230 nan 0.000 0.432 197 S N -0.185 115.560 115.700 0.076 0.000 2.365 197 S HA -0.281 4.191 4.470 0.004 0.000 0.225 197 S C 1.996 176.628 174.600 0.052 0.000 1.039 197 S CA 1.638 59.869 58.200 0.051 0.000 1.033 197 S CB -0.414 62.810 63.200 0.041 0.000 0.887 197 S HN 0.400 nan 8.310 nan 0.000 0.447 198 F N 2.124 122.051 119.950 -0.038 0.000 2.113 198 F HA 0.081 4.609 4.527 0.002 0.000 0.297 198 F C 2.388 178.168 175.800 -0.033 0.000 1.103 198 F CA 1.248 59.197 58.000 -0.086 0.000 1.248 198 F CB -0.920 37.986 39.000 -0.157 0.000 0.999 198 F HN 0.290 nan 8.300 nan 0.000 0.475 199 A N 0.798 123.739 122.820 0.201 0.000 1.883 199 A HA -0.191 4.131 4.320 0.004 0.000 0.217 199 A C 2.281 179.902 177.584 0.062 0.000 1.186 199 A CA 2.089 54.264 52.037 0.232 0.000 0.624 199 A CB -1.299 17.867 19.000 0.276 0.000 0.822 199 A HN 0.506 nan 8.150 nan 0.000 0.444 200 I N -0.442 120.141 120.570 0.022 0.000 2.286 200 I HA -0.228 3.945 4.170 0.004 0.000 0.248 200 I C 1.953 178.032 176.117 -0.064 0.000 1.115 200 I CA 1.054 62.350 61.300 -0.007 0.000 1.392 200 I CB -0.260 37.741 38.000 0.001 0.000 1.065 200 I HN 0.272 nan 8.210 nan 0.000 0.418 201 L N 0.105 121.237 121.223 -0.151 0.000 2.554 201 L HA 0.029 4.371 4.340 0.004 0.000 0.226 201 L C 0.389 177.099 176.870 -0.266 0.000 1.137 201 L CA 0.594 55.312 54.840 -0.203 0.000 0.863 201 L CB -0.264 41.648 42.059 -0.246 0.000 0.985 201 L HN 0.301 nan 8.230 nan 0.000 0.451 202 N N 0.193 118.718 118.700 -0.291 0.000 2.679 202 N HA 0.144 4.887 4.740 0.004 0.000 0.302 202 N C -1.945 173.609 175.510 0.074 0.000 1.941 202 N CA -0.694 52.236 53.050 -0.200 0.000 0.875 202 N CB 1.116 39.273 38.487 -0.551 0.000 1.278 202 N HN 0.024 nan 8.380 nan 0.000 0.490 203 P HA -0.188 nan 4.420 nan 0.000 0.216 203 P C 1.424 178.778 177.300 0.090 0.000 1.150 203 P CA 1.123 64.268 63.100 0.074 0.000 0.837 203 P CB 0.714 32.432 31.700 0.031 0.000 0.786 204 K N -0.745 119.707 120.400 0.087 0.000 2.026 204 K HA -0.176 4.146 4.320 0.004 0.000 0.208 204 K C 2.120 178.797 176.600 0.129 0.000 1.048 204 K CA 1.446 57.783 56.287 0.083 0.000 0.929 204 K CB -0.724 31.819 32.500 0.072 0.000 0.713 204 K HN 0.032 nan 8.250 nan 0.000 0.439 205 W N 1.941 123.238 121.300 -0.006 0.000 2.387 205 W HA -0.146 4.517 4.660 0.005 0.000 0.272 205 W C -0.190 176.354 176.519 0.042 0.000 1.224 205 W CA 1.608 58.971 57.345 0.030 0.000 1.210 205 W CB 0.173 29.664 29.460 0.052 0.000 1.125 205 W HN 0.120 nan 8.180 nan 0.000 0.572 206 R N 0.000 120.548 120.500 0.080 0.000 2.786 206 R HA 0.000 4.342 4.340 0.004 0.000 0.208 206 R CA 0.000 56.063 56.100 -0.061 0.000 0.921 206 R CB 0.000 30.196 30.300 -0.173 0.000 0.687 206 R HN 0.000 nan 8.270 nan 0.000 0.535