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 1gtv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLIAIEGVDG AGKRTLVEKL SGAFRAAGRS VATLAFPRYG QSVAADIAAE DATA SEQUENCE ALHGEHGDLA SSVYAMATLF ALDRAGAVHT IQGLCRGYDV VILDRYVASN DATA SEQUENCE AAYSAARLHE NAAGKAAAWV QRIEFARLGL PKPDWQVLLA VSAELAGERS DATA SEQUENCE RGRAQRDPGR ARDNYERDAE LQQRTGAVYA ELAAQGWGGR WLVVGADVDP DATA SEQUENCE GRLAATLA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.275 176.300 -0.041 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.571 32.600 -0.048 0.000 1.302 2 L N 6.154 127.366 121.223 -0.018 0.000 2.319 2 L HA 0.754 5.088 4.340 -0.009 0.000 0.281 2 L C -1.445 175.420 176.870 -0.008 0.000 1.005 2 L CA -0.070 54.741 54.840 -0.048 0.000 0.828 2 L CB 1.138 43.156 42.059 -0.067 0.000 1.227 2 L HN 0.658 nan 8.230 nan 0.000 0.415 3 I N 4.681 125.236 120.570 -0.025 0.000 2.465 3 I HA 0.712 4.877 4.170 -0.009 0.000 0.291 3 I C -0.265 175.834 176.117 -0.030 0.000 1.014 3 I CA -0.692 60.626 61.300 0.030 0.000 1.093 3 I CB 2.001 40.036 38.000 0.058 0.000 1.267 3 I HN 0.735 nan 8.210 nan 0.000 0.431 4 A N 7.354 130.161 122.820 -0.021 0.000 2.331 4 A HA 0.769 5.084 4.320 -0.009 0.000 0.320 4 A C -0.712 176.870 177.584 -0.004 0.000 1.138 4 A CA -0.519 51.511 52.037 -0.011 0.000 0.790 4 A CB 0.891 19.927 19.000 0.059 0.000 1.206 4 A HN 0.516 nan 8.150 nan 0.000 0.470 5 I N 2.577 123.163 120.570 0.027 0.000 2.331 5 I HA 0.395 4.560 4.170 -0.009 0.000 0.292 5 I C 0.042 176.187 176.117 0.047 0.000 0.998 5 I CA -0.097 61.215 61.300 0.021 0.000 1.267 5 I CB 0.942 38.955 38.000 0.021 0.000 1.386 5 I HN 0.625 nan 8.210 nan 0.000 0.476 6 E N 3.608 123.816 120.200 0.014 0.000 2.320 6 E HA 0.864 5.208 4.350 -0.009 0.000 0.264 6 E C -0.142 176.321 176.600 -0.228 0.000 0.923 6 E CA -0.732 55.661 56.400 -0.012 0.000 0.796 6 E CB 3.000 32.754 29.700 0.091 0.000 1.262 6 E HN 0.810 nan 8.360 nan 0.000 0.428 7 G N -0.606 107.937 108.800 -0.429 0.000 2.350 7 G HA2 0.229 4.184 3.960 -0.009 0.000 0.304 7 G HA3 0.229 4.184 3.960 -0.009 0.000 0.304 7 G C -0.423 174.532 174.900 0.092 0.000 1.421 7 G CA -0.374 44.497 45.100 -0.383 0.000 0.934 7 G HN 0.430 nan 8.290 nan 0.000 0.632 8 V N -1.467 118.542 119.914 0.159 0.000 3.441 8 V HA 0.482 4.596 4.120 -0.009 0.000 0.300 8 V C 0.365 176.609 176.094 0.250 0.000 1.091 8 V CA -0.489 61.986 62.300 0.291 0.000 1.099 8 V CB 0.663 32.581 31.823 0.158 0.000 1.138 8 V HN 0.663 nan 8.190 nan 0.000 0.471 9 D N 1.304 121.876 120.400 0.286 0.000 2.425 9 D HA 0.348 4.983 4.640 -0.009 0.000 0.247 9 D C 1.171 177.547 176.300 0.127 0.000 1.147 9 D CA 1.652 55.769 54.000 0.195 0.000 0.879 9 D CB 0.979 41.899 40.800 0.200 0.000 1.179 9 D HN 1.409 nan 8.370 nan 0.000 0.456 10 G N 2.098 110.957 108.800 0.097 0.000 2.143 10 G HA2 -0.314 3.640 3.960 -0.009 0.000 0.248 10 G HA3 -0.314 3.640 3.960 -0.009 0.000 0.248 10 G C 1.013 175.946 174.900 0.055 0.000 0.991 10 G CA 0.399 45.540 45.100 0.069 0.000 0.689 10 G HN 0.658 nan 8.290 nan 0.000 0.522 11 A N -0.511 122.343 122.820 0.057 0.000 2.067 11 A HA 0.536 4.851 4.320 -0.009 0.000 0.217 11 A C 2.514 180.111 177.584 0.022 0.000 1.156 11 A CA 2.079 54.136 52.037 0.034 0.000 0.683 11 A CB -0.270 18.745 19.000 0.025 0.000 0.808 11 A HN 2.485 nan 8.150 nan 0.000 0.455 12 G N -0.890 107.926 108.800 0.027 0.000 2.141 12 G HA2 -0.189 3.765 3.960 -0.009 0.000 0.164 12 G HA3 -0.189 3.765 3.960 -0.009 0.000 0.164 12 G C 0.717 175.626 174.900 0.014 0.000 1.009 12 G CA 0.479 45.590 45.100 0.018 0.000 0.677 12 G HN 0.444 nan 8.290 nan 0.000 0.508 13 K N -0.147 120.266 120.400 0.022 0.000 2.026 13 K HA -0.085 4.229 4.320 -0.009 0.000 0.208 13 K C 2.994 179.603 176.600 0.015 0.000 1.048 13 K CA 2.126 58.425 56.287 0.019 0.000 0.929 13 K CB -0.257 32.263 32.500 0.033 0.000 0.713 13 K HN 0.517 nan 8.250 nan 0.000 0.439 14 R N 1.226 121.738 120.500 0.019 0.000 2.091 14 R HA -0.139 4.196 4.340 -0.009 0.000 0.238 14 R C 2.319 178.622 176.300 0.005 0.000 1.136 14 R CA 2.387 58.494 56.100 0.012 0.000 0.959 14 R CB -1.951 28.359 30.300 0.017 0.000 0.856 14 R HN 0.293 nan 8.270 nan 0.000 0.437 15 T N 0.931 115.489 114.554 0.006 0.000 2.777 15 T HA -0.088 4.256 4.350 -0.009 0.000 0.266 15 T C 1.961 176.657 174.700 -0.007 0.000 1.040 15 T CA 1.316 63.416 62.100 -0.000 0.000 1.141 15 T CB -0.294 68.575 68.868 0.000 0.000 0.868 15 T HN 0.271 nan 8.240 nan 0.000 0.444 16 L N 1.413 122.631 121.223 -0.007 0.000 2.083 16 L HA 0.001 4.335 4.340 -0.009 0.000 0.209 16 L C 2.372 179.235 176.870 -0.012 0.000 1.083 16 L CA 1.370 56.200 54.840 -0.016 0.000 0.752 16 L CB -0.712 41.338 42.059 -0.015 0.000 0.899 16 L HN 0.069 nan 8.230 nan 0.000 0.433 17 V N 0.212 120.125 119.914 -0.002 0.000 2.343 17 V HA -0.273 3.841 4.120 -0.009 0.000 0.247 17 V C 3.008 179.106 176.094 0.006 0.000 1.051 17 V CA 2.081 64.384 62.300 0.006 0.000 1.036 17 V CB -1.396 30.426 31.823 -0.001 0.000 0.654 17 V HN 0.681 nan 8.190 nan 0.000 0.451 18 E N 0.512 120.711 120.200 -0.002 0.000 2.031 18 E HA -0.296 4.048 4.350 -0.009 0.000 0.193 18 E C 2.119 178.715 176.600 -0.007 0.000 0.994 18 E CA 1.769 58.168 56.400 -0.002 0.000 0.800 18 E CB -0.551 29.146 29.700 -0.005 0.000 0.752 18 E HN 0.720 nan 8.360 nan 0.000 0.447 19 K N -0.621 119.767 120.400 -0.020 0.000 2.057 19 K HA -0.019 4.296 4.320 -0.009 0.000 0.207 19 K C 2.284 178.845 176.600 -0.064 0.000 1.049 19 K CA 1.243 57.507 56.287 -0.039 0.000 0.931 19 K CB -0.233 32.239 32.500 -0.047 0.000 0.714 19 K HN 0.265 nan 8.250 nan 0.000 0.440 20 L N 1.241 122.427 121.223 -0.062 0.000 2.046 20 L HA -0.135 4.200 4.340 -0.009 0.000 0.208 20 L C 2.013 178.875 176.870 -0.013 0.000 1.077 20 L CA 1.739 56.511 54.840 -0.112 0.000 0.747 20 L CB -0.496 41.537 42.059 -0.043 0.000 0.896 20 L HN 0.002 nan 8.230 nan 0.000 0.432 21 S N -0.332 115.422 115.700 0.089 0.000 2.382 21 S HA -0.117 4.347 4.470 -0.009 0.000 0.228 21 S C 1.900 176.563 174.600 0.105 0.000 1.027 21 S CA 1.074 59.368 58.200 0.157 0.000 0.991 21 S CB -0.917 62.330 63.200 0.078 0.000 0.823 21 S HN 0.688 nan 8.310 nan 0.000 0.469 22 G N 1.232 110.050 108.800 0.030 0.000 2.422 22 G HA2 -0.038 3.916 3.960 -0.009 0.000 0.218 22 G HA3 -0.038 3.916 3.960 -0.009 0.000 0.218 22 G C 1.546 176.439 174.900 -0.012 0.000 1.146 22 G CA 0.870 45.977 45.100 0.011 0.000 0.769 22 G HN 0.571 nan 8.290 nan 0.000 0.547 23 A N 0.402 123.172 122.820 -0.083 0.000 1.902 23 A HA 0.148 4.463 4.320 -0.009 0.000 0.217 23 A C 2.201 179.708 177.584 -0.129 0.000 1.181 23 A CA 1.184 53.124 52.037 -0.162 0.000 0.623 23 A CB -0.554 18.261 19.000 -0.308 0.000 0.818 23 A HN 0.341 nan 8.150 nan 0.000 0.443 24 F N -0.339 119.598 119.950 -0.023 0.000 2.134 24 F HA -0.155 4.367 4.527 -0.009 0.000 0.299 24 F C 2.682 178.480 175.800 -0.003 0.000 1.097 24 F CA 1.458 59.449 58.000 -0.015 0.000 1.264 24 F CB -0.120 38.872 39.000 -0.013 0.000 1.001 24 F HN 0.100 nan 8.300 nan 0.000 0.479 25 R N -0.018 120.597 120.500 0.191 0.000 2.115 25 R HA -0.084 4.250 4.340 -0.009 0.000 0.230 25 R C 2.300 178.642 176.300 0.070 0.000 1.111 25 R CA 0.960 57.128 56.100 0.113 0.000 0.976 25 R CB -0.542 29.810 30.300 0.086 0.000 0.870 25 R HN 0.238 nan 8.270 nan 0.000 0.445 26 A N 0.761 123.609 122.820 0.046 0.000 2.067 26 A HA 0.022 4.337 4.320 -0.009 0.000 0.219 26 A C 1.999 179.598 177.584 0.025 0.000 1.158 26 A CA 1.402 53.451 52.037 0.020 0.000 0.661 26 A CB -0.158 18.838 19.000 -0.007 0.000 0.801 26 A HN 0.348 nan 8.150 nan 0.000 0.452 27 A N -1.975 120.874 122.820 0.048 0.000 2.308 27 A HA 0.451 4.766 4.320 -0.009 0.000 0.217 27 A C 1.619 179.241 177.584 0.064 0.000 1.216 27 A CA 1.024 53.094 52.037 0.055 0.000 0.864 27 A CB -0.659 18.387 19.000 0.077 0.000 0.902 27 A HN 1.747 nan 8.150 nan 0.000 0.499 28 G N -0.024 108.813 108.800 0.063 0.000 2.157 28 G HA2 -0.216 3.738 3.960 -0.009 0.000 0.239 28 G HA3 -0.216 3.738 3.960 -0.009 0.000 0.239 28 G C 0.116 175.049 174.900 0.054 0.000 0.982 28 G CA 0.094 45.224 45.100 0.050 0.000 0.650 28 G HN 0.678 nan 8.290 nan 0.000 0.527 29 R N 0.870 121.420 120.500 0.083 0.000 2.428 29 R HA 0.658 4.993 4.340 -0.009 0.000 0.294 29 R C 0.445 176.784 176.300 0.065 0.000 1.000 29 R CA -0.038 56.098 56.100 0.061 0.000 0.960 29 R CB 0.846 31.178 30.300 0.052 0.000 1.076 29 R HN 0.707 nan 8.270 nan 0.000 0.475 30 S N 0.398 116.128 115.700 0.050 0.000 2.565 30 S HA 0.456 4.920 4.470 -0.009 0.000 0.276 30 S C 0.223 174.928 174.600 0.175 0.000 1.326 30 S CA -0.747 57.519 58.200 0.111 0.000 1.045 30 S CB 1.166 64.388 63.200 0.038 0.000 0.918 30 S HN 0.386 nan 8.310 nan 0.000 0.505 31 V N 1.442 121.489 119.914 0.221 0.000 2.709 31 V HA 0.851 4.965 4.120 -0.009 0.000 0.308 31 V C 0.002 176.026 176.094 -0.117 0.000 1.062 31 V CA -0.656 61.682 62.300 0.063 0.000 0.901 31 V CB 1.603 33.449 31.823 0.038 0.000 1.003 31 V HN 1.264 nan 8.190 nan 0.000 0.425 32 A N 2.575 125.156 122.820 -0.398 0.000 2.401 32 A HA 0.997 5.312 4.320 -0.009 0.000 0.310 32 A C -0.205 177.179 177.584 -0.333 0.000 1.075 32 A CA -0.355 51.293 52.037 -0.650 0.000 0.746 32 A CB 2.024 20.270 19.000 -1.256 0.000 1.277 32 A HN 1.053 nan 8.150 nan 0.000 0.425 33 T N -0.900 113.498 114.554 -0.260 0.000 2.906 33 T HA 0.744 5.089 4.350 -0.009 0.000 0.295 33 T C -1.118 173.465 174.700 -0.195 0.000 1.061 33 T CA -0.660 61.331 62.100 -0.181 0.000 1.000 33 T CB 1.418 70.214 68.868 -0.119 0.000 1.103 33 T HN 1.425 nan 8.240 nan 0.000 0.486 34 L N 1.061 122.162 121.223 -0.204 0.000 2.513 34 L HA 0.852 5.187 4.340 -0.009 0.000 0.261 34 L C -1.292 175.366 176.870 -0.353 0.000 0.945 34 L CA -0.654 54.008 54.840 -0.296 0.000 0.848 34 L CB 1.844 43.701 42.059 -0.335 0.000 1.334 34 L HN 1.236 nan 8.230 nan 0.000 0.407 35 A N 3.538 126.103 122.820 -0.424 0.000 2.342 35 A HA 0.855 5.170 4.320 -0.009 0.000 0.323 35 A C -1.570 175.688 177.584 -0.543 0.000 1.125 35 A CA -0.297 51.532 52.037 -0.347 0.000 0.785 35 A CB 0.708 19.601 19.000 -0.178 0.000 1.221 35 A HN 0.475 nan 8.150 nan 0.000 0.463 36 F N 1.726 121.636 119.950 -0.067 0.000 2.480 36 F HA 0.559 5.081 4.527 -0.009 0.000 0.329 36 F C -2.149 173.533 175.800 -0.198 0.000 1.091 36 F CA -2.157 55.781 58.000 -0.103 0.000 0.972 36 F CB 1.881 40.878 39.000 -0.005 0.000 1.150 36 F HN 0.314 nan 8.300 nan 0.000 0.467 37 P HA 0.228 nan 4.420 nan 0.000 0.275 37 P C -0.641 176.398 177.300 -0.434 0.000 1.228 37 P CA -0.493 62.483 63.100 -0.207 0.000 0.786 37 P CB 0.552 32.027 31.700 -0.376 0.000 0.927 38 R N 2.259 122.668 120.500 -0.150 0.000 4.138 38 R HA 0.165 4.499 4.340 -0.009 0.000 0.206 38 R C -0.161 176.118 176.300 -0.035 0.000 1.667 38 R CA -0.261 55.751 56.100 -0.146 0.000 1.481 38 R CB -0.803 29.465 30.300 -0.053 0.000 1.388 38 R HN 0.580 nan 8.270 nan 0.000 0.776 39 Y N 0.368 120.699 120.300 0.052 0.000 2.810 39 Y HA -0.119 4.425 4.550 -0.010 0.000 0.332 39 Y C 1.856 177.769 175.900 0.021 0.000 1.243 39 Y CA 0.765 58.891 58.100 0.044 0.000 1.537 39 Y CB 0.552 39.035 38.460 0.038 0.000 1.265 39 Y HN 0.739 nan 8.280 nan 0.000 0.572 40 G N 1.973 110.887 108.800 0.190 0.000 2.268 40 G HA2 -0.308 3.646 3.960 -0.009 0.000 0.240 40 G HA3 -0.308 3.646 3.960 -0.009 0.000 0.240 40 G C 0.752 175.693 174.900 0.069 0.000 1.010 40 G CA 0.461 45.621 45.100 0.101 0.000 0.618 40 G HN 0.633 nan 8.290 nan 0.000 0.516 41 Q N -0.399 119.442 119.800 0.068 0.000 2.317 41 Q HA 0.426 4.761 4.340 -0.009 0.000 0.220 41 Q C 0.682 176.714 176.000 0.053 0.000 0.873 41 Q CA 0.856 56.687 55.803 0.046 0.000 0.936 41 Q CB 1.125 29.879 28.738 0.026 0.000 1.105 41 Q HN 0.413 nan 8.270 nan 0.000 0.520 42 S N -0.328 115.415 115.700 0.073 0.000 2.614 42 S HA 0.258 4.722 4.470 -0.009 0.000 0.288 42 S C 0.639 175.280 174.600 0.068 0.000 1.137 42 S CA -0.574 57.668 58.200 0.069 0.000 0.992 42 S CB 1.718 64.970 63.200 0.087 0.000 1.026 42 S HN -0.014 nan 8.310 nan 0.000 0.486 43 V N 4.932 124.868 119.914 0.037 0.000 2.427 43 V HA -0.088 4.027 4.120 -0.009 0.000 0.248 43 V C 2.742 178.838 176.094 0.004 0.000 1.051 43 V CA 2.351 64.662 62.300 0.019 0.000 1.048 43 V CB -1.160 30.661 31.823 -0.002 0.000 0.666 43 V HN 0.937 nan 8.190 nan 0.000 0.456 44 A N 0.143 122.963 122.820 -0.001 0.000 1.902 44 A HA -0.121 4.194 4.320 -0.009 0.000 0.217 44 A C 2.438 180.007 177.584 -0.025 0.000 1.181 44 A CA 2.083 54.099 52.037 -0.035 0.000 0.623 44 A CB -0.740 18.241 19.000 -0.031 0.000 0.818 44 A HN 0.556 nan 8.150 nan 0.000 0.443 45 A N 0.131 122.992 122.820 0.069 0.000 1.877 45 A HA -0.169 4.145 4.320 -0.009 0.000 0.216 45 A C 1.755 179.519 177.584 0.300 0.000 1.186 45 A CA 1.904 54.051 52.037 0.184 0.000 0.620 45 A CB -0.602 18.519 19.000 0.201 0.000 0.822 45 A HN 0.457 nan 8.150 nan 0.000 0.443 46 D N 0.076 120.611 120.400 0.225 0.000 2.117 46 D HA -0.104 4.531 4.640 -0.009 0.000 0.197 46 D C 1.822 178.172 176.300 0.082 0.000 0.987 46 D CA 1.083 55.174 54.000 0.152 0.000 0.829 46 D CB -0.366 40.491 40.800 0.094 0.000 0.961 46 D HN 0.519 nan 8.370 nan 0.000 0.460 47 I N 0.984 121.564 120.570 0.017 0.000 2.315 47 I HA -0.226 3.939 4.170 -0.009 0.000 0.248 47 I C 2.416 178.528 176.117 -0.009 0.000 1.117 47 I CA 0.812 62.071 61.300 -0.068 0.000 1.404 47 I CB -0.182 37.667 38.000 -0.252 0.000 1.071 47 I HN -0.071 nan 8.210 nan 0.000 0.419 48 A N 0.908 123.687 122.820 -0.069 0.000 1.877 48 A HA -0.200 4.115 4.320 -0.009 0.000 0.216 48 A C 2.562 180.157 177.584 0.020 0.000 1.186 48 A CA 1.996 53.938 52.037 -0.159 0.000 0.620 48 A CB -0.889 17.784 19.000 -0.544 0.000 0.822 48 A HN 0.424 nan 8.150 nan 0.000 0.443 49 A N -0.277 122.631 122.820 0.147 0.000 1.902 49 A HA -0.187 4.128 4.320 -0.009 0.000 0.217 49 A C 1.907 179.587 177.584 0.160 0.000 1.181 49 A CA 1.778 53.906 52.037 0.150 0.000 0.623 49 A CB -0.601 18.352 19.000 -0.079 0.000 0.818 49 A HN 0.636 nan 8.150 nan 0.000 0.443 50 E N -0.271 119.999 120.200 0.117 0.000 2.110 50 E HA -0.094 4.250 4.350 -0.009 0.000 0.193 50 E C 2.252 178.920 176.600 0.113 0.000 0.988 50 E CA 0.974 57.441 56.400 0.112 0.000 0.804 50 E CB -0.285 29.512 29.700 0.162 0.000 0.745 50 E HN 0.631 nan 8.360 nan 0.000 0.458 51 A N 0.977 123.904 122.820 0.179 0.000 1.933 51 A HA -0.126 4.189 4.320 -0.009 0.000 0.218 51 A C 2.092 179.683 177.584 0.011 0.000 1.175 51 A CA 0.935 53.038 52.037 0.111 0.000 0.628 51 A CB -0.497 18.564 19.000 0.101 0.000 0.814 51 A HN 0.158 nan 8.150 nan 0.000 0.444 52 L N -1.420 119.781 121.223 -0.036 0.000 2.465 52 L HA -0.083 4.251 4.340 -0.009 0.000 0.224 52 L C 1.343 178.057 176.870 -0.260 0.000 1.145 52 L CA 0.755 55.487 54.840 -0.179 0.000 0.834 52 L CB -0.387 41.490 42.059 -0.304 0.000 0.944 52 L HN 0.479 nan 8.230 nan 0.000 0.451 53 H N -0.898 118.139 119.070 -0.055 0.000 2.505 53 H HA 0.253 4.804 4.556 -0.008 0.000 0.286 53 H C 1.312 176.607 175.328 -0.055 0.000 1.072 53 H CA 0.520 56.536 56.048 -0.053 0.000 1.141 53 H CB 0.638 30.361 29.762 -0.065 0.000 1.550 53 H HN 0.247 nan 8.280 nan 0.000 0.547 54 G N 0.056 108.860 108.800 0.007 0.000 2.179 54 G HA2 -0.228 3.726 3.960 -0.009 0.000 0.220 54 G HA3 -0.228 3.726 3.960 -0.009 0.000 0.220 54 G C 0.183 175.050 174.900 -0.054 0.000 0.990 54 G CA -0.160 44.932 45.100 -0.014 0.000 0.646 54 G HN 0.433 nan 8.290 nan 0.000 0.517 55 E N -0.509 119.623 120.200 -0.112 0.000 2.284 55 E HA 0.586 4.930 4.350 -0.009 0.000 0.255 55 E C 0.428 176.889 176.600 -0.232 0.000 1.052 55 E CA -0.930 55.301 56.400 -0.282 0.000 0.904 55 E CB 0.459 29.827 29.700 -0.553 0.000 1.217 55 E HN 0.337 nan 8.360 nan 0.000 0.438 56 H N -0.447 118.622 119.070 -0.003 0.000 2.819 56 H HA -0.191 4.359 4.556 -0.010 0.000 0.315 56 H C 0.851 176.177 175.328 -0.004 0.000 1.242 56 H CA 0.626 56.671 56.048 -0.006 0.000 1.157 56 H CB -2.130 27.625 29.762 -0.012 0.000 1.451 56 H HN 0.942 nan 8.280 nan 0.000 0.430 57 G N 1.458 110.296 108.800 0.063 0.000 2.672 57 G HA2 -0.440 3.514 3.960 -0.009 0.000 0.324 57 G HA3 -0.440 3.514 3.960 -0.009 0.000 0.324 57 G C 0.858 175.784 174.900 0.042 0.000 1.286 57 G CA 1.415 46.541 45.100 0.044 0.000 1.004 57 G HN 0.620 nan 8.290 nan 0.000 0.548 58 D N 0.765 121.188 120.400 0.039 0.000 2.325 58 D HA 0.266 4.901 4.640 -0.009 0.000 0.225 58 D C 2.063 178.386 176.300 0.039 0.000 1.096 58 D CA 0.574 54.595 54.000 0.035 0.000 0.844 58 D CB 0.220 41.035 40.800 0.025 0.000 0.925 58 D HN 0.453 nan 8.370 nan 0.000 0.513 59 L N 1.491 122.744 121.223 0.050 0.000 1.971 59 L HA -0.085 4.249 4.340 -0.009 0.000 0.215 59 L C 2.243 179.138 176.870 0.041 0.000 1.072 59 L CA 2.328 57.192 54.840 0.040 0.000 0.758 59 L CB -1.077 41.011 42.059 0.048 0.000 0.889 59 L HN 0.119 nan 8.230 nan 0.000 0.433 60 A N -1.091 121.759 122.820 0.050 0.000 2.070 60 A HA -0.168 4.146 4.320 -0.009 0.000 0.220 60 A C 2.365 180.006 177.584 0.094 0.000 1.159 60 A CA 1.639 53.715 52.037 0.065 0.000 0.656 60 A CB -1.046 17.983 19.000 0.050 0.000 0.800 60 A HN 0.718 nan 8.150 nan 0.000 0.453 61 S N -0.827 114.915 115.700 0.070 0.000 2.515 61 S HA 0.035 4.500 4.470 -0.009 0.000 0.231 61 S C 1.004 175.643 174.600 0.065 0.000 0.987 61 S CA 0.698 58.938 58.200 0.067 0.000 0.936 61 S CB -0.474 62.754 63.200 0.045 0.000 0.766 61 S HN 0.481 nan 8.310 nan 0.000 0.528 62 S N 0.593 116.331 115.700 0.064 0.000 2.438 62 S HA 0.430 4.895 4.470 -0.009 0.000 0.293 62 S C 0.989 175.637 174.600 0.081 0.000 1.141 62 S CA -0.771 57.467 58.200 0.064 0.000 1.080 62 S CB 1.109 64.338 63.200 0.047 0.000 0.978 62 S HN 0.163 nan 8.310 nan 0.000 0.479 63 V N 6.049 126.014 119.914 0.085 0.000 2.343 63 V HA -0.128 3.987 4.120 -0.009 0.000 0.247 63 V C 1.563 177.618 176.094 -0.064 0.000 1.051 63 V CA 1.785 64.104 62.300 0.032 0.000 1.036 63 V CB -1.018 30.801 31.823 -0.007 0.000 0.654 63 V HN 0.949 nan 8.190 nan 0.000 0.451 64 Y N 0.416 120.609 120.300 -0.177 0.000 2.373 64 Y HA 0.014 4.558 4.550 -0.011 0.000 0.293 64 Y C 2.439 178.255 175.900 -0.141 0.000 1.129 64 Y CA 0.865 58.773 58.100 -0.320 0.000 1.226 64 Y CB -0.756 37.417 38.460 -0.478 0.000 1.000 64 Y HN 0.180 nan 8.280 nan 0.000 0.549 65 A N -0.281 122.577 122.820 0.064 0.000 1.898 65 A HA -0.170 4.144 4.320 -0.009 0.000 0.216 65 A C 2.193 179.778 177.584 0.002 0.000 1.181 65 A CA 1.613 53.675 52.037 0.040 0.000 0.620 65 A CB -0.520 18.495 19.000 0.025 0.000 0.819 65 A HN 0.233 nan 8.150 nan 0.000 0.442 66 M N -0.273 119.332 119.600 0.009 0.000 2.117 66 M HA -0.093 4.382 4.480 -0.009 0.000 0.262 66 M C 2.521 178.833 176.300 0.019 0.000 1.065 66 M CA 1.595 56.874 55.300 -0.035 0.000 1.114 66 M CB -1.589 31.101 32.600 0.149 0.000 1.361 66 M HN 0.481 nan 8.290 nan 0.000 0.408 67 A N -0.279 122.617 122.820 0.126 0.000 1.933 67 A HA -0.144 4.171 4.320 -0.009 0.000 0.218 67 A C 2.326 180.073 177.584 0.272 0.000 1.175 67 A CA 2.264 54.445 52.037 0.240 0.000 0.628 67 A CB -1.134 17.920 19.000 0.089 0.000 0.814 67 A HN 0.493 nan 8.150 nan 0.000 0.444 68 T N 0.482 115.178 114.554 0.237 0.000 2.746 68 T HA -0.074 4.271 4.350 -0.009 0.000 0.267 68 T C 1.789 176.531 174.700 0.070 0.000 1.039 68 T CA 1.405 63.651 62.100 0.243 0.000 1.142 68 T CB -0.363 68.646 68.868 0.236 0.000 0.866 68 T HN 0.381 nan 8.240 nan 0.000 0.444 69 L N -0.342 120.844 121.223 -0.061 0.000 2.046 69 L HA -0.030 4.305 4.340 -0.009 0.000 0.208 69 L C 2.272 179.050 176.870 -0.152 0.000 1.077 69 L CA 1.514 56.248 54.840 -0.176 0.000 0.747 69 L CB -0.615 41.233 42.059 -0.352 0.000 0.896 69 L HN 0.279 nan 8.230 nan 0.000 0.432 70 F N -0.246 119.723 119.950 0.031 0.000 2.234 70 F HA -0.166 4.355 4.527 -0.010 0.000 0.299 70 F C 2.594 178.359 175.800 -0.057 0.000 1.087 70 F CA 0.668 58.667 58.000 -0.003 0.000 1.340 70 F CB -0.377 38.621 39.000 -0.004 0.000 1.031 70 F HN 0.035 nan 8.300 nan 0.000 0.500 71 A N 0.220 123.109 122.820 0.116 0.000 1.929 71 A HA -0.075 4.240 4.320 -0.009 0.000 0.216 71 A C 2.129 179.690 177.584 -0.037 0.000 1.176 71 A CA 1.042 53.069 52.037 -0.018 0.000 0.628 71 A CB -0.897 18.085 19.000 -0.029 0.000 0.816 71 A HN 0.384 nan 8.150 nan 0.000 0.444 72 L N -0.448 120.773 121.223 -0.003 0.000 2.201 72 L HA -0.158 4.177 4.340 -0.009 0.000 0.212 72 L C 2.330 179.205 176.870 0.008 0.000 1.105 72 L CA 1.483 56.318 54.840 -0.009 0.000 0.775 72 L CB -0.457 41.598 42.059 -0.007 0.000 0.913 72 L HN 0.462 nan 8.230 nan 0.000 0.440 73 D N 0.435 120.859 120.400 0.040 0.000 2.097 73 D HA -0.187 4.447 4.640 -0.009 0.000 0.197 73 D C 2.291 178.656 176.300 0.109 0.000 0.984 73 D CA 1.445 55.505 54.000 0.101 0.000 0.826 73 D CB 0.103 41.011 40.800 0.180 0.000 0.973 73 D HN 0.050 nan 8.370 nan 0.000 0.460 74 R N -0.169 120.318 120.500 -0.022 0.000 2.115 74 R HA 0.033 4.368 4.340 -0.009 0.000 0.230 74 R C 2.344 178.621 176.300 -0.039 0.000 1.111 74 R CA 0.977 56.984 56.100 -0.155 0.000 0.976 74 R CB -0.277 29.742 30.300 -0.467 0.000 0.870 74 R HN 0.209 nan 8.270 nan 0.000 0.445 75 A N 0.556 123.345 122.820 -0.051 0.000 1.940 75 A HA -0.109 4.206 4.320 -0.009 0.000 0.219 75 A C 2.250 179.809 177.584 -0.042 0.000 1.176 75 A CA 1.790 53.798 52.037 -0.048 0.000 0.631 75 A CB -0.925 18.042 19.000 -0.055 0.000 0.814 75 A HN 0.467 nan 8.150 nan 0.000 0.446 76 G N -1.477 107.314 108.800 -0.014 0.000 2.679 76 G HA2 0.223 4.178 3.960 -0.009 0.000 0.212 76 G HA3 0.223 4.178 3.960 -0.009 0.000 0.212 76 G C 1.096 175.994 174.900 -0.004 0.000 1.137 76 G CA 0.926 46.007 45.100 -0.032 0.000 0.787 76 G HN 0.838 nan 8.290 nan 0.000 0.534 77 A N -0.234 122.636 122.820 0.083 0.000 2.387 77 A HA 0.529 4.843 4.320 -0.009 0.000 0.234 77 A C 2.080 179.755 177.584 0.152 0.000 1.253 77 A CA 0.196 52.329 52.037 0.161 0.000 0.894 77 A CB 0.203 19.429 19.000 0.376 0.000 0.963 77 A HN 0.105 nan 8.150 nan 0.000 0.508 78 V N -0.122 119.840 119.914 0.079 0.000 2.255 78 V HA -0.342 3.773 4.120 -0.009 0.000 0.247 78 V C 2.248 178.467 176.094 0.208 0.000 1.051 78 V CA 2.527 64.902 62.300 0.125 0.000 1.018 78 V CB -1.219 30.655 31.823 0.085 0.000 0.641 78 V HN 0.766 nan 8.190 nan 0.000 0.445 79 H N -0.371 118.740 119.070 0.069 0.000 2.352 79 H HA -0.156 4.395 4.556 -0.009 0.000 0.299 79 H C 2.502 177.864 175.328 0.056 0.000 1.097 79 H CA 1.537 57.617 56.048 0.055 0.000 1.311 79 H CB -0.165 29.623 29.762 0.045 0.000 1.377 79 H HN 0.406 nan 8.280 nan 0.000 0.504 80 T N 1.094 115.763 114.554 0.191 0.000 2.708 80 T HA -0.136 4.208 4.350 -0.009 0.000 0.266 80 T C 2.172 176.930 174.700 0.097 0.000 1.037 80 T CA 1.217 63.388 62.100 0.118 0.000 1.146 80 T CB -0.242 68.677 68.868 0.085 0.000 0.865 80 T HN 0.241 nan 8.240 nan 0.000 0.435 81 I N 1.086 121.728 120.570 0.120 0.000 2.226 81 I HA -0.235 3.930 4.170 -0.009 0.000 0.245 81 I C 2.805 178.969 176.117 0.078 0.000 1.100 81 I CA 1.427 62.783 61.300 0.094 0.000 1.374 81 I CB -0.452 37.632 38.000 0.140 0.000 1.057 81 I HN 0.335 nan 8.210 nan 0.000 0.413 82 Q N 0.403 120.264 119.800 0.102 0.000 2.119 82 Q HA -0.119 4.215 4.340 -0.009 0.000 0.201 82 Q C 2.393 178.430 176.000 0.063 0.000 0.972 82 Q CA 1.530 57.379 55.803 0.077 0.000 0.847 82 Q CB -0.401 28.386 28.738 0.082 0.000 0.903 82 Q HN 0.637 nan 8.270 nan 0.000 0.433 83 G N 1.004 109.848 108.800 0.073 0.000 2.402 83 G HA2 -0.196 3.759 3.960 -0.009 0.000 0.216 83 G HA3 -0.196 3.759 3.960 -0.009 0.000 0.216 83 G C 1.420 176.379 174.900 0.098 0.000 1.162 83 G CA 0.391 45.533 45.100 0.070 0.000 0.777 83 G HN 0.152 nan 8.290 nan 0.000 0.539 84 L N 0.049 121.328 121.223 0.095 0.000 2.093 84 L HA -0.090 4.244 4.340 -0.009 0.000 0.208 84 L C 2.903 179.861 176.870 0.147 0.000 1.085 84 L CA 0.606 55.520 54.840 0.124 0.000 0.755 84 L CB -0.451 41.590 42.059 -0.029 0.000 0.904 84 L HN 0.238 nan 8.230 nan 0.000 0.435 85 C N 0.091 119.434 119.300 0.072 0.000 2.432 85 C HA -0.093 4.362 4.460 -0.009 0.000 0.280 85 C C 2.606 177.629 174.990 0.054 0.000 1.353 85 C CA 0.647 59.695 59.018 0.050 0.000 1.766 85 C CB -1.030 26.724 27.740 0.022 0.000 1.924 85 C HN 0.532 nan 8.230 nan 0.000 0.509 86 R N 0.414 120.947 120.500 0.055 0.000 2.334 86 R HA 0.192 4.526 4.340 -0.009 0.000 0.216 86 R C 1.601 177.912 176.300 0.019 0.000 0.905 86 R CA 1.040 57.157 56.100 0.028 0.000 1.064 86 R CB -0.287 30.023 30.300 0.017 0.000 1.046 86 R HN 0.426 nan 8.270 nan 0.000 0.508 87 G N -0.238 108.599 108.800 0.062 0.000 2.759 87 G HA2 0.136 4.090 3.960 -0.009 0.000 0.208 87 G HA3 0.136 4.090 3.960 -0.009 0.000 0.208 87 G C -0.433 174.348 174.900 -0.198 0.000 1.076 87 G CA -0.057 45.020 45.100 -0.039 0.000 0.789 87 G HN 0.108 nan 8.290 nan 0.000 0.546 88 Y N 0.337 120.614 120.300 -0.037 0.000 2.562 88 Y HA 0.399 4.944 4.550 -0.009 0.000 0.343 88 Y C 0.616 176.475 175.900 -0.067 0.000 1.025 88 Y CA -1.288 56.782 58.100 -0.050 0.000 1.082 88 Y CB 1.749 40.174 38.460 -0.058 0.000 1.264 88 Y HN -0.134 nan 8.280 nan 0.000 0.478 89 D N 0.409 120.849 120.400 0.067 0.000 2.149 89 D HA 0.003 4.638 4.640 -0.009 0.000 0.201 89 D C -0.265 175.987 176.300 -0.080 0.000 0.972 89 D CA 1.418 55.407 54.000 -0.017 0.000 0.835 89 D CB 0.368 41.146 40.800 -0.037 0.000 0.966 89 D HN 0.117 nan 8.370 nan 0.000 0.476 90 V N 0.788 120.636 119.914 -0.110 0.000 2.760 90 V HA 0.334 4.449 4.120 -0.009 0.000 0.309 90 V C -0.361 175.627 176.094 -0.176 0.000 1.077 90 V CA -0.850 61.299 62.300 -0.253 0.000 0.910 90 V CB 3.001 34.435 31.823 -0.647 0.000 1.008 90 V HN -0.293 nan 8.190 nan 0.000 0.424 91 V N 5.695 125.511 119.914 -0.163 0.000 2.444 91 V HA 0.550 4.664 4.120 -0.009 0.000 0.294 91 V C -0.411 175.598 176.094 -0.142 0.000 1.022 91 V CA -0.330 61.874 62.300 -0.159 0.000 0.850 91 V CB 1.722 33.470 31.823 -0.125 0.000 0.992 91 V HN 0.699 nan 8.190 nan 0.000 0.426 92 I N 5.907 126.400 120.570 -0.129 0.000 2.404 92 I HA 0.497 4.662 4.170 -0.009 0.000 0.293 92 I C -0.643 175.422 176.117 -0.087 0.000 0.992 92 I CA -0.503 60.750 61.300 -0.078 0.000 1.149 92 I CB 1.723 39.711 38.000 -0.020 0.000 1.315 92 I HN 0.333 nan 8.210 nan 0.000 0.446 93 L N 4.981 126.162 121.223 -0.070 0.000 2.322 93 L HA 0.418 4.752 4.340 -0.009 0.000 0.281 93 L C -0.416 176.469 176.870 0.025 0.000 1.014 93 L CA -0.661 54.157 54.840 -0.037 0.000 0.815 93 L CB 1.620 43.660 42.059 -0.032 0.000 1.247 93 L HN 0.504 nan 8.230 nan 0.000 0.421 94 D N 5.458 125.869 120.400 0.017 0.000 2.441 94 D HA 0.292 4.927 4.640 -0.009 0.000 0.221 94 D C -0.190 176.184 176.300 0.123 0.000 1.156 94 D CA 0.013 54.038 54.000 0.041 0.000 0.896 94 D CB 0.218 41.015 40.800 -0.005 0.000 1.028 94 D HN 0.427 nan 8.370 nan 0.000 0.509 95 R N 1.109 121.714 120.500 0.175 0.000 0.930 95 R HA -0.220 4.115 4.340 -0.009 0.000 0.432 95 R C -1.504 175.045 176.300 0.415 0.000 1.364 95 R CA 0.070 56.319 56.100 0.249 0.000 1.105 95 R CB -0.860 29.551 30.300 0.184 0.000 3.282 95 R HN 0.540 nan 8.270 nan 0.000 0.518 96 Y N 0.511 120.901 120.300 0.150 0.000 3.133 96 Y HA 0.338 4.883 4.550 -0.008 0.000 0.279 96 Y C 1.081 176.987 175.900 0.010 0.000 1.930 96 Y CA -0.083 58.050 58.100 0.054 0.000 1.059 96 Y CB 0.192 38.718 38.460 0.111 0.000 1.966 96 Y HN 0.165 nan 8.280 nan 0.000 0.435 97 V N 1.416 121.039 119.914 -0.486 0.000 2.380 97 V HA -0.298 3.817 4.120 -0.009 0.000 0.251 97 V C 2.255 178.384 176.094 0.059 0.000 1.063 97 V CA 2.654 64.720 62.300 -0.389 0.000 1.055 97 V CB -1.664 29.675 31.823 -0.805 0.000 0.657 97 V HN 0.744 nan 8.190 nan 0.000 0.455 98 A N -0.569 122.447 122.820 0.327 0.000 2.024 98 A HA -0.212 4.103 4.320 -0.009 0.000 0.220 98 A C 2.473 180.150 177.584 0.155 0.000 1.164 98 A CA 2.059 54.298 52.037 0.337 0.000 0.643 98 A CB -0.617 18.805 19.000 0.703 0.000 0.806 98 A HN 0.509 nan 8.150 nan 0.000 0.451 99 S N 0.208 116.044 115.700 0.228 0.000 2.370 99 S HA -0.171 4.293 4.470 -0.009 0.000 0.226 99 S C 2.004 176.650 174.600 0.076 0.000 1.033 99 S CA 1.473 59.804 58.200 0.219 0.000 1.011 99 S CB -0.410 62.886 63.200 0.160 0.000 0.852 99 S HN 0.702 nan 8.310 nan 0.000 0.457 100 N N 1.433 120.131 118.700 -0.004 0.000 2.188 100 N HA 0.049 4.783 4.740 -0.009 0.000 0.184 100 N C 1.684 177.166 175.510 -0.048 0.000 1.018 100 N CA 1.259 54.312 53.050 0.006 0.000 0.858 100 N CB -0.487 38.020 38.487 0.033 0.000 0.989 100 N HN 0.373 nan 8.380 nan 0.000 0.426 101 A N 0.378 123.103 122.820 -0.159 0.000 1.873 101 A HA 0.071 4.386 4.320 -0.009 0.000 0.215 101 A C 2.311 179.667 177.584 -0.380 0.000 1.186 101 A CA 1.873 53.718 52.037 -0.321 0.000 0.616 101 A CB -1.006 17.524 19.000 -0.783 0.000 0.823 101 A HN 0.331 nan 8.150 nan 0.000 0.442 102 A N -1.267 121.267 122.820 -0.477 0.000 1.858 102 A HA -0.076 4.239 4.320 -0.009 0.000 0.216 102 A C 2.114 179.378 177.584 -0.535 0.000 1.190 102 A CA 1.618 53.252 52.037 -0.671 0.000 0.617 102 A CB -0.896 17.283 19.000 -1.370 0.000 0.827 102 A HN 0.564 nan 8.150 nan 0.000 0.443 103 Y N 0.704 120.774 120.300 -0.382 0.000 2.242 103 Y HA -0.137 4.406 4.550 -0.011 0.000 0.291 103 Y C 3.063 178.790 175.900 -0.289 0.000 1.137 103 Y CA 1.548 59.462 58.100 -0.310 0.000 1.181 103 Y CB -0.325 38.007 38.460 -0.215 0.000 0.989 103 Y HN 0.272 nan 8.280 nan 0.000 0.527 104 S N -0.209 115.433 115.700 -0.098 0.000 2.355 104 S HA -0.214 4.251 4.470 -0.009 0.000 0.222 104 S C 2.354 176.838 174.600 -0.193 0.000 1.031 104 S CA 1.012 59.114 58.200 -0.164 0.000 0.993 104 S CB -0.692 62.379 63.200 -0.214 0.000 0.859 104 S HN 0.514 nan 8.310 nan 0.000 0.453 105 A N 1.732 124.426 122.820 -0.210 0.000 1.877 105 A HA 0.074 4.389 4.320 -0.009 0.000 0.216 105 A C 2.375 179.841 177.584 -0.198 0.000 1.186 105 A CA 1.783 53.708 52.037 -0.187 0.000 0.620 105 A CB -1.175 17.693 19.000 -0.219 0.000 0.822 105 A HN 0.518 nan 8.150 nan 0.000 0.443 106 A N -0.306 122.350 122.820 -0.274 0.000 1.933 106 A HA -0.170 4.144 4.320 -0.009 0.000 0.218 106 A C 2.227 179.636 177.584 -0.291 0.000 1.175 106 A CA 1.515 53.362 52.037 -0.316 0.000 0.628 106 A CB -0.474 18.288 19.000 -0.397 0.000 0.814 106 A HN 0.552 nan 8.150 nan 0.000 0.444 107 R N -0.793 119.573 120.500 -0.224 0.000 2.152 107 R HA 0.021 4.355 4.340 -0.009 0.000 0.232 107 R C 1.298 177.601 176.300 0.006 0.000 1.117 107 R CA 1.165 57.180 56.100 -0.142 0.000 0.981 107 R CB -0.336 29.879 30.300 -0.142 0.000 0.870 107 R HN 0.494 nan 8.270 nan 0.000 0.451 108 L N -0.428 120.792 121.223 -0.004 0.000 2.592 108 L HA 0.106 4.441 4.340 -0.009 0.000 0.227 108 L C -0.061 176.912 176.870 0.173 0.000 1.127 108 L CA 0.018 54.907 54.840 0.082 0.000 0.884 108 L CB -0.204 41.874 42.059 0.032 0.000 1.065 108 L HN 0.340 nan 8.230 nan 0.000 0.457 109 H N -0.282 118.741 119.070 -0.078 0.000 2.839 109 H HA -0.153 4.401 4.556 -0.003 0.000 0.298 109 H C 0.112 175.401 175.328 -0.065 0.000 1.224 109 H CA 0.388 56.393 56.048 -0.072 0.000 1.144 109 H CB -1.280 28.450 29.762 -0.053 0.000 1.372 109 H HN 0.576 nan 8.280 nan 0.000 0.408 110 E N 0.734 120.930 120.200 -0.007 0.000 2.243 110 E HA 0.289 4.634 4.350 -0.009 0.000 0.260 110 E C 0.493 177.050 176.600 -0.073 0.000 0.985 110 E CA -0.819 55.567 56.400 -0.024 0.000 0.858 110 E CB 0.964 30.651 29.700 -0.022 0.000 1.210 110 E HN 0.397 nan 8.360 nan 0.000 0.411 111 N N -0.622 118.041 118.700 -0.062 0.000 2.604 111 N HA 0.314 5.049 4.740 -0.009 0.000 0.297 111 N C 0.267 175.714 175.510 -0.105 0.000 1.266 111 N CA -0.362 52.634 53.050 -0.089 0.000 0.961 111 N CB 0.246 38.696 38.487 -0.061 0.000 1.166 111 N HN 0.417 nan 8.380 nan 0.000 0.601 112 A N -1.116 121.627 122.820 -0.129 0.000 2.070 112 A HA 0.114 4.429 4.320 -0.009 0.000 0.220 112 A C 1.705 179.256 177.584 -0.055 0.000 1.159 112 A CA 1.548 53.490 52.037 -0.158 0.000 0.656 112 A CB -1.289 17.600 19.000 -0.184 0.000 0.800 112 A HN 0.823 nan 8.150 nan 0.000 0.453 113 A N -0.516 122.297 122.820 -0.011 0.000 2.337 113 A HA 0.512 4.827 4.320 -0.009 0.000 0.227 113 A C 1.238 178.852 177.584 0.049 0.000 1.259 113 A CA 0.529 52.591 52.037 0.043 0.000 0.870 113 A CB -0.729 18.292 19.000 0.035 0.000 0.927 113 A HN 0.605 nan 8.150 nan 0.000 0.497 114 G N -1.018 107.799 108.800 0.027 0.000 2.535 114 G HA2 0.350 4.305 3.960 -0.009 0.000 0.282 114 G HA3 0.350 4.305 3.960 -0.009 0.000 0.282 114 G C 0.773 175.723 174.900 0.084 0.000 1.350 114 G CA -0.442 44.682 45.100 0.041 0.000 1.039 114 G HN 0.072 nan 8.290 nan 0.000 0.509 115 K N -0.222 120.234 120.400 0.094 0.000 2.026 115 K HA -0.090 4.224 4.320 -0.009 0.000 0.208 115 K C 2.812 179.539 176.600 0.211 0.000 1.048 115 K CA 1.452 57.830 56.287 0.151 0.000 0.929 115 K CB -0.765 31.817 32.500 0.138 0.000 0.713 115 K HN 0.406 nan 8.250 nan 0.000 0.439 116 A N 1.514 124.413 122.820 0.132 0.000 1.877 116 A HA -0.093 4.222 4.320 -0.009 0.000 0.216 116 A C 2.438 180.109 177.584 0.145 0.000 1.186 116 A CA 2.145 54.220 52.037 0.062 0.000 0.620 116 A CB -0.648 18.274 19.000 -0.129 0.000 0.822 116 A HN 0.314 nan 8.150 nan 0.000 0.443 117 A N -0.213 122.654 122.820 0.078 0.000 1.933 117 A HA 0.162 4.476 4.320 -0.009 0.000 0.218 117 A C 2.477 180.286 177.584 0.375 0.000 1.175 117 A CA 2.071 54.164 52.037 0.093 0.000 0.628 117 A CB -0.942 18.001 19.000 -0.095 0.000 0.814 117 A HN 1.059 nan 8.150 nan 0.000 0.444 118 A N -1.722 121.295 122.820 0.329 0.000 1.930 118 A HA -0.126 4.189 4.320 -0.009 0.000 0.217 118 A C 1.968 179.747 177.584 0.326 0.000 1.175 118 A CA 1.430 53.664 52.037 0.329 0.000 0.627 118 A CB -0.821 18.325 19.000 0.243 0.000 0.815 118 A HN 0.854 nan 8.150 nan 0.000 0.443 119 W N 0.534 121.929 121.300 0.159 0.000 2.358 119 W HA -0.159 4.500 4.660 -0.002 0.000 0.303 119 W C 1.900 178.486 176.519 0.112 0.000 1.208 119 W CA 2.115 59.549 57.345 0.149 0.000 1.274 119 W CB -0.234 29.357 29.460 0.219 0.000 1.138 119 W HN 0.092 nan 8.180 nan 0.000 0.515 120 V N 0.904 121.035 119.914 0.362 0.000 2.343 120 V HA -0.358 3.756 4.120 -0.009 0.000 0.247 120 V C 2.339 178.432 176.094 -0.001 0.000 1.051 120 V CA 2.365 64.745 62.300 0.133 0.000 1.036 120 V CB -1.215 30.767 31.823 0.265 0.000 0.654 120 V HN 0.289 nan 8.190 nan 0.000 0.451 121 Q N 0.574 120.506 119.800 0.222 0.000 2.030 121 Q HA -0.213 4.122 4.340 -0.009 0.000 0.204 121 Q C 2.330 178.327 176.000 -0.005 0.000 0.986 121 Q CA 2.000 57.879 55.803 0.128 0.000 0.843 121 Q CB -0.294 28.547 28.738 0.171 0.000 0.904 121 Q HN 0.546 nan 8.270 nan 0.000 0.420 122 R N -0.418 120.052 120.500 -0.049 0.000 2.081 122 R HA -0.088 4.246 4.340 -0.009 0.000 0.235 122 R C 2.182 178.345 176.300 -0.229 0.000 1.131 122 R CA 1.394 57.427 56.100 -0.113 0.000 0.960 122 R CB -0.347 29.893 30.300 -0.101 0.000 0.856 122 R HN 0.338 nan 8.270 nan 0.000 0.436 123 I N 1.129 121.437 120.570 -0.436 0.000 2.235 123 I HA -0.154 4.011 4.170 -0.009 0.000 0.241 123 I C 2.182 178.080 176.117 -0.365 0.000 1.085 123 I CA 1.469 62.462 61.300 -0.511 0.000 1.378 123 I CB -1.006 36.410 38.000 -0.972 0.000 1.076 123 I HN 0.205 nan 8.210 nan 0.000 0.415 124 E N 0.181 120.134 120.200 -0.412 0.000 2.051 124 E HA -0.106 4.238 4.350 -0.009 0.000 0.189 124 E C 2.338 178.739 176.600 -0.332 0.000 0.979 124 E CA 1.077 57.217 56.400 -0.433 0.000 0.803 124 E CB -0.155 29.163 29.700 -0.637 0.000 0.761 124 E HN 0.397 nan 8.360 nan 0.000 0.451 125 F N 1.009 120.854 119.950 -0.175 0.000 2.179 125 F HA 0.006 4.528 4.527 -0.008 0.000 0.292 125 F C 2.569 178.297 175.800 -0.121 0.000 1.089 125 F CA 0.521 58.429 58.000 -0.154 0.000 1.295 125 F CB -0.068 38.817 39.000 -0.192 0.000 1.041 125 F HN 0.014 nan 8.300 nan 0.000 0.487 126 A N 0.242 123.103 122.820 0.067 0.000 1.843 126 A HA -0.091 4.224 4.320 -0.009 0.000 0.213 126 A C 2.116 179.685 177.584 -0.025 0.000 1.202 126 A CA 1.257 53.298 52.037 0.007 0.000 0.607 126 A CB -0.688 18.303 19.000 -0.014 0.000 0.847 126 A HN 0.250 nan 8.150 nan 0.000 0.445 127 R N -0.438 120.022 120.500 -0.067 0.000 2.057 127 R HA 0.077 4.412 4.340 -0.009 0.000 0.229 127 R C 1.756 178.019 176.300 -0.061 0.000 1.136 127 R CA 1.336 57.392 56.100 -0.073 0.000 0.952 127 R CB -0.311 29.921 30.300 -0.114 0.000 0.848 127 R HN 0.474 nan 8.270 nan 0.000 0.430 128 L N -0.385 120.788 121.223 -0.084 0.000 2.492 128 L HA 0.187 4.522 4.340 -0.009 0.000 0.223 128 L C 1.136 177.993 176.870 -0.022 0.000 1.132 128 L CA 0.580 55.381 54.840 -0.066 0.000 0.850 128 L CB 0.150 42.145 42.059 -0.108 0.000 0.966 128 L HN 0.656 nan 8.230 nan 0.000 0.454 129 G N 0.358 109.159 108.800 0.001 0.000 2.160 129 G HA2 -0.242 3.712 3.960 -0.009 0.000 0.251 129 G HA3 -0.242 3.712 3.960 -0.009 0.000 0.251 129 G C 0.232 175.182 174.900 0.083 0.000 1.008 129 G CA -0.354 44.772 45.100 0.043 0.000 0.724 129 G HN 0.101 nan 8.290 nan 0.000 0.514 130 L N 1.664 122.941 121.223 0.090 0.000 2.455 130 L HA 0.259 4.593 4.340 -0.009 0.000 0.272 130 L C -1.046 176.002 176.870 0.296 0.000 1.174 130 L CA -0.921 54.016 54.840 0.162 0.000 0.869 130 L CB 0.090 42.159 42.059 0.017 0.000 1.130 130 L HN 0.108 nan 8.230 nan 0.000 0.474 131 P HA 0.094 nan 4.420 nan 0.000 0.271 131 P C -0.653 176.799 177.300 0.253 0.000 1.216 131 P CA -0.367 62.851 63.100 0.196 0.000 0.776 131 P CB 0.825 32.607 31.700 0.137 0.000 0.881 132 K N 4.032 124.409 120.400 -0.040 0.000 2.298 132 K HA 0.250 4.565 4.320 -0.009 0.000 0.280 132 K C -1.775 174.802 176.600 -0.039 0.000 1.032 132 K CA -1.537 54.603 56.287 -0.245 0.000 0.958 132 K CB 0.049 32.192 32.500 -0.596 0.000 0.978 132 K HN 0.444 nan 8.250 nan 0.000 0.472 133 P HA -0.007 nan 4.420 nan 0.000 0.271 133 P C -0.410 176.841 177.300 -0.081 0.000 1.218 133 P CA -0.100 63.008 63.100 0.014 0.000 0.780 133 P CB 0.816 32.559 31.700 0.072 0.000 0.901 134 D N 0.801 121.158 120.400 -0.071 0.000 2.149 134 D HA -0.060 4.575 4.640 -0.009 0.000 0.201 134 D C 0.022 176.138 176.300 -0.307 0.000 0.972 134 D CA 1.668 55.562 54.000 -0.177 0.000 0.835 134 D CB 0.147 40.902 40.800 -0.075 0.000 0.966 134 D HN 0.464 nan 8.370 nan 0.000 0.476 135 W N 0.329 121.578 121.300 -0.085 0.000 3.138 135 W HA 0.375 5.030 4.660 -0.010 0.000 0.331 135 W C -0.617 175.779 176.519 -0.206 0.000 1.166 135 W CA -0.726 56.556 57.345 -0.105 0.000 1.212 135 W CB 1.478 30.914 29.460 -0.040 0.000 1.399 135 W HN -0.412 nan 8.180 nan 0.000 0.514 136 Q N 1.967 121.711 119.800 -0.093 0.000 2.309 136 Q HA 0.521 4.855 4.340 -0.009 0.000 0.270 136 Q C -1.115 174.735 176.000 -0.250 0.000 1.023 136 Q CA -0.838 54.666 55.803 -0.499 0.000 0.758 136 Q CB 2.676 30.497 28.738 -1.528 0.000 1.247 136 Q HN 0.211 nan 8.270 nan 0.000 0.455 137 V N 3.759 123.627 119.914 -0.077 0.000 2.350 137 V HA 0.252 4.367 4.120 -0.009 0.000 0.276 137 V C -0.539 175.623 176.094 0.112 0.000 1.028 137 V CA -0.700 61.641 62.300 0.068 0.000 0.860 137 V CB 1.157 32.991 31.823 0.018 0.000 0.990 137 V HN 0.568 nan 8.190 nan 0.000 0.453 138 L N 6.851 128.236 121.223 0.269 0.000 2.260 138 L HA 0.493 4.828 4.340 -0.009 0.000 0.289 138 L C -0.422 176.479 176.870 0.052 0.000 1.057 138 L CA -0.222 54.732 54.840 0.191 0.000 0.811 138 L CB 1.101 43.328 42.059 0.280 0.000 1.184 138 L HN 0.610 nan 8.230 nan 0.000 0.429 139 L N 6.356 127.565 121.223 -0.022 0.000 2.328 139 L HA 0.565 4.899 4.340 -0.009 0.000 0.280 139 L C 0.184 177.031 176.870 -0.037 0.000 1.111 139 L CA -0.170 54.657 54.840 -0.021 0.000 0.909 139 L CB 0.018 42.065 42.059 -0.021 0.000 1.277 139 L HN 0.773 nan 8.230 nan 0.000 0.433 140 A N 4.847 127.656 122.820 -0.019 0.000 2.409 140 A HA 0.643 4.958 4.320 -0.009 0.000 0.267 140 A C -0.478 177.100 177.584 -0.009 0.000 1.127 140 A CA -0.235 51.791 52.037 -0.019 0.000 0.795 140 A CB 0.291 19.287 19.000 -0.006 0.000 1.061 140 A HN 0.529 nan 8.150 nan 0.000 0.502 141 V N 2.038 121.949 119.914 -0.006 0.000 3.049 141 V HA 0.436 4.551 4.120 -0.009 0.000 0.309 141 V C 0.409 176.505 176.094 0.003 0.000 1.148 141 V CA -0.404 61.897 62.300 0.001 0.000 0.990 141 V CB 2.314 34.140 31.823 0.006 0.000 1.039 141 V HN 1.142 nan 8.190 nan 0.000 0.430 142 S N 2.144 117.846 115.700 0.003 0.000 2.552 142 S HA 0.299 4.763 4.470 -0.009 0.000 0.289 142 S C 1.329 175.933 174.600 0.007 0.000 1.304 142 S CA 0.227 58.429 58.200 0.003 0.000 1.063 142 S CB 1.227 64.428 63.200 0.002 0.000 0.848 142 S HN 1.438 nan 8.310 nan 0.000 0.499 143 A N 2.954 125.776 122.820 0.003 0.000 1.940 143 A HA 0.010 4.324 4.320 -0.009 0.000 0.219 143 A C 2.406 179.997 177.584 0.012 0.000 1.176 143 A CA 1.993 54.034 52.037 0.006 0.000 0.631 143 A CB -1.879 17.118 19.000 -0.005 0.000 0.814 143 A HN 1.201 nan 8.150 nan 0.000 0.446 144 E N -0.839 119.366 120.200 0.008 0.000 2.051 144 E HA 0.047 4.392 4.350 -0.009 0.000 0.192 144 E C 2.363 178.971 176.600 0.014 0.000 0.991 144 E CA 2.271 58.677 56.400 0.010 0.000 0.799 144 E CB -1.578 28.126 29.700 0.007 0.000 0.748 144 E HN 1.272 nan 8.360 nan 0.000 0.449 145 L N 0.503 121.734 121.223 0.013 0.000 2.056 145 L HA 0.467 4.802 4.340 -0.009 0.000 0.207 145 L C 3.082 179.965 176.870 0.022 0.000 1.078 145 L CA 2.641 57.490 54.840 0.015 0.000 0.749 145 L CB -1.638 40.428 42.059 0.012 0.000 0.901 145 L HN 0.712 nan 8.230 nan 0.000 0.433 146 A N -0.035 122.801 122.820 0.026 0.000 1.902 146 A HA 0.075 4.390 4.320 -0.009 0.000 0.217 146 A C 2.762 180.373 177.584 0.044 0.000 1.181 146 A CA 1.855 53.914 52.037 0.038 0.000 0.623 146 A CB -1.401 17.627 19.000 0.045 0.000 0.818 146 A HN 0.923 nan 8.150 nan 0.000 0.443 147 G N -1.086 107.737 108.800 0.039 0.000 2.422 147 G HA2 -0.011 3.944 3.960 -0.009 0.000 0.218 147 G HA3 -0.011 3.944 3.960 -0.009 0.000 0.218 147 G C 1.474 176.395 174.900 0.036 0.000 1.146 147 G CA 1.740 46.865 45.100 0.041 0.000 0.769 147 G HN 0.714 nan 8.290 nan 0.000 0.547 148 E N 0.782 120.999 120.200 0.029 0.000 2.106 148 E HA -0.098 4.247 4.350 -0.009 0.000 0.192 148 E C 2.309 178.926 176.600 0.027 0.000 0.984 148 E CA 1.485 57.900 56.400 0.025 0.000 0.806 148 E CB -0.552 29.160 29.700 0.019 0.000 0.750 148 E HN 0.588 nan 8.360 nan 0.000 0.458 149 R N 0.594 121.112 120.500 0.030 0.000 2.075 149 R HA -0.133 4.201 4.340 -0.009 0.000 0.232 149 R C 2.764 179.087 176.300 0.039 0.000 1.126 149 R CA 2.035 58.154 56.100 0.032 0.000 0.963 149 R CB -0.283 30.037 30.300 0.033 0.000 0.858 149 R HN 0.524 nan 8.270 nan 0.000 0.435 150 S N 0.279 116.007 115.700 0.047 0.000 2.368 150 S HA -0.135 4.329 4.470 -0.009 0.000 0.225 150 S C 1.986 176.614 174.600 0.047 0.000 1.030 150 S CA 0.885 59.118 58.200 0.055 0.000 0.999 150 S CB -0.347 62.893 63.200 0.067 0.000 0.844 150 S HN 0.401 nan 8.310 nan 0.000 0.459 151 R N 1.133 121.658 120.500 0.040 0.000 2.075 151 R HA 0.042 4.377 4.340 -0.009 0.000 0.232 151 R C 2.786 179.104 176.300 0.030 0.000 1.126 151 R CA 1.166 57.287 56.100 0.034 0.000 0.963 151 R CB -1.035 29.283 30.300 0.029 0.000 0.858 151 R HN 0.589 nan 8.270 nan 0.000 0.435 152 G N 1.033 109.850 108.800 0.028 0.000 2.422 152 G HA2 -0.315 3.640 3.960 -0.009 0.000 0.218 152 G HA3 -0.315 3.640 3.960 -0.009 0.000 0.218 152 G C 1.468 176.382 174.900 0.025 0.000 1.146 152 G CA 0.692 45.806 45.100 0.023 0.000 0.769 152 G HN 0.247 nan 8.290 nan 0.000 0.547 153 R N 0.597 121.115 120.500 0.030 0.000 2.096 153 R HA 0.068 4.402 4.340 -0.009 0.000 0.235 153 R C 2.734 179.053 176.300 0.032 0.000 1.127 153 R CA 1.624 57.744 56.100 0.032 0.000 0.968 153 R CB -0.394 29.931 30.300 0.041 0.000 0.861 153 R HN 0.259 nan 8.270 nan 0.000 0.440 154 A N 0.123 122.964 122.820 0.036 0.000 1.968 154 A HA -0.099 4.215 4.320 -0.009 0.000 0.217 154 A C 1.938 179.538 177.584 0.025 0.000 1.169 154 A CA 0.895 52.953 52.037 0.035 0.000 0.638 154 A CB -0.236 18.790 19.000 0.042 0.000 0.812 154 A HN 0.340 nan 8.150 nan 0.000 0.446 155 Q N -0.212 119.602 119.800 0.023 0.000 2.123 155 Q HA -0.038 4.296 4.340 -0.009 0.000 0.199 155 Q C 1.765 177.773 176.000 0.014 0.000 0.966 155 Q CA 1.213 57.027 55.803 0.017 0.000 0.845 155 Q CB -0.193 28.555 28.738 0.016 0.000 0.907 155 Q HN 0.689 nan 8.270 nan 0.000 0.439 156 R N 0.091 120.599 120.500 0.014 0.000 2.334 156 R HA 0.092 4.427 4.340 -0.009 0.000 0.216 156 R C -0.137 176.169 176.300 0.010 0.000 0.905 156 R CA 0.073 56.180 56.100 0.011 0.000 1.064 156 R CB 0.656 30.963 30.300 0.012 0.000 1.046 156 R HN -0.023 nan 8.270 nan 0.000 0.508 157 D N 0.168 120.575 120.400 0.011 0.000 2.479 157 D HA 0.115 4.750 4.640 -0.009 0.000 0.246 157 D C -2.041 174.262 176.300 0.005 0.000 1.336 157 D CA -2.014 51.990 54.000 0.008 0.000 0.967 157 D CB 2.070 42.876 40.800 0.011 0.000 1.275 157 D HN -0.170 nan 8.370 nan 0.000 0.577 158 P HA 0.003 nan 4.420 nan 0.000 0.228 158 P C 1.009 178.298 177.300 -0.018 0.000 1.151 158 P CA 0.448 63.544 63.100 -0.006 0.000 0.770 158 P CB 0.392 32.086 31.700 -0.009 0.000 0.786 159 G N -0.391 108.396 108.800 -0.022 0.000 3.189 159 G HA2 0.018 3.972 3.960 -0.009 0.000 0.225 159 G HA3 0.018 3.972 3.960 -0.009 0.000 0.225 159 G C 1.143 176.021 174.900 -0.038 0.000 1.159 159 G CA -0.230 44.844 45.100 -0.043 0.000 0.763 159 G HN 0.212 nan 8.290 nan 0.000 0.549 160 R N 0.444 120.941 120.500 -0.004 0.000 2.776 160 R HA 0.392 4.726 4.340 -0.009 0.000 0.391 160 R C 0.377 176.714 176.300 0.061 0.000 1.116 160 R CA -0.340 55.776 56.100 0.027 0.000 1.056 160 R CB 0.996 31.316 30.300 0.033 0.000 1.369 160 R HN 0.202 nan 8.270 nan 0.000 0.590 161 A N 1.357 124.220 122.820 0.071 0.000 2.462 161 A HA 0.196 4.510 4.320 -0.009 0.000 0.243 161 A C 0.339 178.032 177.584 0.182 0.000 1.076 161 A CA -0.043 52.060 52.037 0.109 0.000 0.773 161 A CB 0.331 19.396 19.000 0.109 0.000 1.010 161 A HN 0.384 nan 8.150 nan 0.000 0.493 162 R N 0.716 121.278 120.500 0.103 0.000 2.694 162 R HA 0.234 4.569 4.340 -0.009 0.000 0.268 162 R C -0.270 175.995 176.300 -0.059 0.000 1.061 162 R CA 0.305 56.439 56.100 0.057 0.000 1.133 162 R CB 0.350 30.674 30.300 0.040 0.000 1.020 162 R HN 0.914 nan 8.270 nan 0.000 0.475 163 D N -0.050 120.242 120.400 -0.181 0.000 2.549 163 D HA 0.024 4.658 4.640 -0.009 0.000 0.270 163 D C 0.459 176.654 176.300 -0.174 0.000 1.181 163 D CA -0.714 53.015 54.000 -0.452 0.000 1.070 163 D CB 0.268 40.712 40.800 -0.594 0.000 1.154 163 D HN 0.280 nan 8.370 nan 0.000 0.602 164 N N -1.679 116.922 118.700 -0.165 0.000 2.205 164 N HA -0.201 4.534 4.740 -0.009 0.000 0.186 164 N C 1.166 176.806 175.510 0.216 0.000 1.015 164 N CA 1.335 54.398 53.050 0.021 0.000 0.862 164 N CB -0.170 38.339 38.487 0.037 0.000 0.986 164 N HN 0.368 nan 8.380 nan 0.000 0.429 165 Y N 0.786 121.089 120.300 0.005 0.000 2.243 165 Y HA 0.072 4.616 4.550 -0.011 0.000 0.293 165 Y C 2.111 178.055 175.900 0.072 0.000 1.124 165 Y CA 0.669 58.808 58.100 0.065 0.000 1.159 165 Y CB -0.724 37.789 38.460 0.088 0.000 1.008 165 Y HN 0.211 nan 8.280 nan 0.000 0.527 166 E N -0.034 120.295 120.200 0.215 0.000 2.204 166 E HA -0.170 4.175 4.350 -0.009 0.000 0.195 166 E C 2.012 178.670 176.600 0.098 0.000 0.990 166 E CA 0.845 57.330 56.400 0.142 0.000 0.821 166 E CB -0.128 29.630 29.700 0.097 0.000 0.750 166 E HN 0.397 nan 8.360 nan 0.000 0.477 167 R N 0.623 121.172 120.500 0.081 0.000 2.276 167 R HA -0.003 4.331 4.340 -0.009 0.000 0.203 167 R C 0.402 176.737 176.300 0.058 0.000 1.017 167 R CA 0.316 56.450 56.100 0.056 0.000 1.010 167 R CB 0.178 30.501 30.300 0.039 0.000 0.900 167 R HN -0.018 nan 8.270 nan 0.000 0.469 168 D N 0.583 121.028 120.400 0.075 0.000 2.500 168 D HA 0.169 4.803 4.640 -0.009 0.000 0.219 168 D C 0.736 177.055 176.300 0.032 0.000 1.137 168 D CA -0.158 53.873 54.000 0.052 0.000 0.946 168 D CB 1.087 41.920 40.800 0.055 0.000 1.022 168 D HN 0.098 nan 8.370 nan 0.000 0.518 169 A N 3.946 126.780 122.820 0.023 0.000 1.908 169 A HA -0.211 4.104 4.320 -0.009 0.000 0.218 169 A C 1.895 179.471 177.584 -0.013 0.000 1.181 169 A CA 1.347 53.391 52.037 0.011 0.000 0.627 169 A CB -0.248 18.759 19.000 0.011 0.000 0.818 169 A HN 0.618 nan 8.150 nan 0.000 0.445 170 E N -0.876 119.311 120.200 -0.021 0.000 2.106 170 E HA -0.169 4.175 4.350 -0.009 0.000 0.192 170 E C 1.952 178.491 176.600 -0.103 0.000 0.984 170 E CA 1.120 57.490 56.400 -0.051 0.000 0.806 170 E CB -0.258 29.422 29.700 -0.033 0.000 0.750 170 E HN 0.540 nan 8.360 nan 0.000 0.458 171 L N 1.305 122.468 121.223 -0.100 0.000 2.046 171 L HA -0.217 4.118 4.340 -0.009 0.000 0.208 171 L C 2.125 178.892 176.870 -0.173 0.000 1.077 171 L CA 1.757 56.498 54.840 -0.164 0.000 0.747 171 L CB -0.308 41.670 42.059 -0.135 0.000 0.896 171 L HN 0.006 nan 8.230 nan 0.000 0.432 172 Q N -0.262 119.488 119.800 -0.085 0.000 2.124 172 Q HA -0.280 4.054 4.340 -0.009 0.000 0.202 172 Q C 2.148 178.090 176.000 -0.097 0.000 0.977 172 Q CA 2.051 57.814 55.803 -0.067 0.000 0.850 172 Q CB -0.454 28.295 28.738 0.018 0.000 0.901 172 Q HN 0.772 nan 8.270 nan 0.000 0.429 173 Q N 0.824 120.572 119.800 -0.086 0.000 2.020 173 Q HA -0.160 4.175 4.340 -0.009 0.000 0.202 173 Q C 2.024 177.950 176.000 -0.122 0.000 0.982 173 Q CA 1.206 56.960 55.803 -0.081 0.000 0.838 173 Q CB 0.021 28.719 28.738 -0.066 0.000 0.899 173 Q HN 0.275 nan 8.270 nan 0.000 0.423 174 R N -0.387 120.009 120.500 -0.173 0.000 2.120 174 R HA -0.072 4.262 4.340 -0.009 0.000 0.234 174 R C 2.327 178.471 176.300 -0.260 0.000 1.123 174 R CA 1.683 57.652 56.100 -0.218 0.000 0.975 174 R CB -0.280 29.844 30.300 -0.294 0.000 0.866 174 R HN 0.338 nan 8.270 nan 0.000 0.446 175 T N -0.067 114.293 114.554 -0.324 0.000 2.777 175 T HA -0.090 4.255 4.350 -0.009 0.000 0.266 175 T C 1.907 176.454 174.700 -0.255 0.000 1.040 175 T CA 1.438 63.257 62.100 -0.469 0.000 1.141 175 T CB -0.392 68.002 68.868 -0.788 0.000 0.868 175 T HN 0.514 nan 8.240 nan 0.000 0.444 176 G N 1.078 109.818 108.800 -0.100 0.000 2.422 176 G HA2 -0.049 3.906 3.960 -0.009 0.000 0.218 176 G HA3 -0.049 3.906 3.960 -0.009 0.000 0.218 176 G C 1.802 176.699 174.900 -0.005 0.000 1.146 176 G CA 0.887 46.008 45.100 0.035 0.000 0.769 176 G HN 0.576 nan 8.290 nan 0.000 0.547 177 A N 0.123 122.896 122.820 -0.079 0.000 1.898 177 A HA 0.115 4.430 4.320 -0.009 0.000 0.216 177 A C 2.587 180.099 177.584 -0.119 0.000 1.181 177 A CA 1.727 53.710 52.037 -0.089 0.000 0.620 177 A CB -0.562 18.378 19.000 -0.100 0.000 0.819 177 A HN 0.247 nan 8.150 nan 0.000 0.442 178 V N -1.494 118.309 119.914 -0.184 0.000 2.407 178 V HA -0.289 3.826 4.120 -0.009 0.000 0.248 178 V C 2.291 178.245 176.094 -0.232 0.000 1.055 178 V CA 1.828 63.982 62.300 -0.243 0.000 1.049 178 V CB -1.098 30.518 31.823 -0.344 0.000 0.662 178 V HN 0.679 nan 8.190 nan 0.000 0.455 179 Y N 0.446 120.600 120.300 -0.244 0.000 2.165 179 Y HA -0.290 4.256 4.550 -0.008 0.000 0.286 179 Y C 2.579 178.278 175.900 -0.335 0.000 1.155 179 Y CA 1.237 59.184 58.100 -0.255 0.000 1.164 179 Y CB -0.321 38.064 38.460 -0.125 0.000 0.978 179 Y HN 0.245 nan 8.280 nan 0.000 0.513 180 A N 0.137 122.923 122.820 -0.058 0.000 1.933 180 A HA -0.230 4.084 4.320 -0.009 0.000 0.218 180 A C 1.957 179.432 177.584 -0.182 0.000 1.175 180 A CA 1.952 53.919 52.037 -0.117 0.000 0.628 180 A CB -0.569 18.390 19.000 -0.068 0.000 0.814 180 A HN 0.535 nan 8.150 nan 0.000 0.444 181 E N -0.214 119.880 120.200 -0.176 0.000 2.072 181 E HA -0.116 4.229 4.350 -0.009 0.000 0.191 181 E C 1.968 178.426 176.600 -0.237 0.000 0.985 181 E CA 1.031 57.329 56.400 -0.171 0.000 0.801 181 E CB -0.293 29.319 29.700 -0.146 0.000 0.750 181 E HN 0.626 nan 8.360 nan 0.000 0.452 182 L N 0.735 121.750 121.223 -0.347 0.000 2.042 182 L HA -0.218 4.117 4.340 -0.009 0.000 0.210 182 L C 2.615 179.032 176.870 -0.755 0.000 1.076 182 L CA 1.106 55.689 54.840 -0.428 0.000 0.749 182 L CB -0.518 41.250 42.059 -0.485 0.000 0.893 182 L HN 0.151 nan 8.230 nan 0.000 0.432 183 A N 0.008 122.176 122.820 -1.087 0.000 1.877 183 A HA -0.161 4.154 4.320 -0.009 0.000 0.216 183 A C 2.533 179.889 177.584 -0.379 0.000 1.186 183 A CA 1.696 53.068 52.037 -1.110 0.000 0.620 183 A CB -0.755 17.904 19.000 -0.568 0.000 0.822 183 A HN 0.396 nan 8.150 nan 0.000 0.443 184 A N -1.052 121.628 122.820 -0.232 0.000 1.972 184 A HA -0.211 4.103 4.320 -0.009 0.000 0.219 184 A C 2.126 179.686 177.584 -0.040 0.000 1.169 184 A CA 1.749 53.733 52.037 -0.088 0.000 0.635 184 A CB -0.445 18.512 19.000 -0.072 0.000 0.810 184 A HN 0.660 nan 8.150 nan 0.000 0.446 185 Q N -1.062 118.708 119.800 -0.051 0.000 2.425 185 Q HA 0.217 4.551 4.340 -0.009 0.000 0.204 185 Q C 0.968 177.031 176.000 0.105 0.000 0.933 185 Q CA 0.658 56.484 55.803 0.037 0.000 0.939 185 Q CB -0.158 28.623 28.738 0.072 0.000 1.044 185 Q HN 0.845 nan 8.270 nan 0.000 0.513 186 G N 1.560 110.427 108.800 0.111 0.000 2.273 186 G HA2 -0.279 3.675 3.960 -0.009 0.000 0.280 186 G HA3 -0.279 3.675 3.960 -0.009 0.000 0.280 186 G C -0.539 174.602 174.900 0.402 0.000 1.047 186 G CA 0.313 45.591 45.100 0.296 0.000 0.869 186 G HN 0.563 nan 8.290 nan 0.000 0.502 187 W N 0.114 121.566 121.300 0.253 0.000 2.397 187 W HA 0.403 5.058 4.660 -0.008 0.000 0.327 187 W C 1.336 178.127 176.519 0.452 0.000 1.421 187 W CA 1.300 58.828 57.345 0.304 0.000 1.288 187 W CB 0.245 29.852 29.460 0.245 0.000 1.312 187 W HN 1.346 nan 8.180 nan 0.000 0.559 188 G N 3.218 111.889 108.800 -0.215 0.000 2.184 188 G HA2 0.056 4.011 3.960 -0.009 0.000 0.264 188 G HA3 0.056 4.011 3.960 -0.009 0.000 0.264 188 G C 0.429 175.199 174.900 -0.215 0.000 0.975 188 G CA 0.131 44.998 45.100 -0.389 0.000 0.642 188 G HN 1.840 nan 8.290 nan 0.000 0.536 189 G N -1.585 107.211 108.800 -0.006 0.000 2.369 189 G HA2 0.476 4.431 3.960 -0.009 0.000 0.295 189 G HA3 0.476 4.431 3.960 -0.009 0.000 0.295 189 G C -0.532 174.415 174.900 0.079 0.000 1.298 189 G CA 0.213 45.276 45.100 -0.061 0.000 0.940 189 G HN 0.872 nan 8.290 nan 0.000 0.536 190 R N -0.790 119.662 120.500 -0.079 0.000 2.543 190 R HA 0.465 4.800 4.340 -0.009 0.000 0.277 190 R C -0.804 175.595 176.300 0.165 0.000 1.074 190 R CA -0.092 56.002 56.100 -0.011 0.000 1.076 190 R CB 0.383 30.449 30.300 -0.390 0.000 0.993 190 R HN 0.475 nan 8.270 nan 0.000 0.459 191 W N 4.046 125.452 121.300 0.177 0.000 2.736 191 W HA 0.542 5.197 4.660 -0.009 0.000 0.355 191 W C -0.831 175.884 176.519 0.326 0.000 1.102 191 W CA -0.553 56.957 57.345 0.274 0.000 1.164 191 W CB 1.234 30.816 29.460 0.204 0.000 1.422 191 W HN 0.303 nan 8.180 nan 0.000 0.572 192 L N 2.182 123.732 121.223 0.546 0.000 2.438 192 L HA 0.622 4.956 4.340 -0.009 0.000 0.270 192 L C -1.460 175.569 176.870 0.265 0.000 0.972 192 L CA -0.941 54.100 54.840 0.335 0.000 0.831 192 L CB 1.539 43.700 42.059 0.169 0.000 1.273 192 L HN 0.130 nan 8.230 nan 0.000 0.405 193 V N 5.488 125.516 119.914 0.190 0.000 2.370 193 V HA 0.499 4.614 4.120 -0.009 0.000 0.279 193 V C 0.040 176.176 176.094 0.071 0.000 1.029 193 V CA -0.453 61.927 62.300 0.133 0.000 0.870 193 V CB 1.547 33.428 31.823 0.096 0.000 0.984 193 V HN 0.546 nan 8.190 nan 0.000 0.451 194 V N 2.481 122.423 119.914 0.048 0.000 3.126 194 V HA 1.080 5.195 4.120 -0.009 0.000 0.314 194 V C 0.272 176.370 176.094 0.006 0.000 1.138 194 V CA -0.319 61.990 62.300 0.015 0.000 1.034 194 V CB 1.805 33.625 31.823 -0.005 0.000 1.075 194 V HN 0.835 nan 8.190 nan 0.000 0.442 195 G N -0.557 108.241 108.800 -0.003 0.000 2.601 195 G HA2 0.622 4.576 3.960 -0.009 0.000 0.317 195 G HA3 0.622 4.576 3.960 -0.009 0.000 0.317 195 G C 0.774 175.668 174.900 -0.010 0.000 1.246 195 G CA -0.370 44.727 45.100 -0.005 0.000 1.012 195 G HN 1.520 nan 8.290 nan 0.000 0.494 196 A N -0.455 122.360 122.820 -0.008 0.000 2.070 196 A HA 0.013 4.327 4.320 -0.009 0.000 0.220 196 A C 1.572 179.148 177.584 -0.013 0.000 1.159 196 A CA 2.059 54.091 52.037 -0.009 0.000 0.656 196 A CB -0.265 18.732 19.000 -0.005 0.000 0.800 196 A HN 0.585 nan 8.150 nan 0.000 0.453 197 D N -0.722 119.669 120.400 -0.014 0.000 2.358 197 D HA 0.152 4.786 4.640 -0.009 0.000 0.224 197 D C 0.293 176.579 176.300 -0.024 0.000 1.123 197 D CA -0.307 53.682 54.000 -0.017 0.000 0.833 197 D CB -0.813 39.979 40.800 -0.014 0.000 0.946 197 D HN 0.097 nan 8.370 nan 0.000 0.505 198 V N 0.804 120.701 119.914 -0.028 0.000 2.740 198 V HA 0.050 4.165 4.120 -0.009 0.000 0.303 198 V C -0.276 175.787 176.094 -0.051 0.000 1.054 198 V CA -0.255 62.021 62.300 -0.039 0.000 1.106 198 V CB 0.884 32.681 31.823 -0.044 0.000 0.957 198 V HN 0.119 nan 8.190 nan 0.000 0.486 199 D N 6.984 127.349 120.400 -0.059 0.000 2.336 199 D HA 0.357 4.992 4.640 -0.009 0.000 0.249 199 D C -1.624 174.617 176.300 -0.098 0.000 1.213 199 D CA -1.516 52.443 54.000 -0.068 0.000 0.870 199 D CB 1.755 42.519 40.800 -0.062 0.000 1.076 199 D HN 0.373 nan 8.370 nan 0.000 0.483 200 P HA -0.100 nan 4.420 nan 0.000 0.216 200 P C 1.319 178.500 177.300 -0.199 0.000 1.150 200 P CA 1.103 64.113 63.100 -0.149 0.000 0.843 200 P CB 0.191 31.819 31.700 -0.121 0.000 0.787 201 G N -0.266 108.442 108.800 -0.153 0.000 2.421 201 G HA2 -0.232 3.723 3.960 -0.009 0.000 0.216 201 G HA3 -0.232 3.723 3.960 -0.009 0.000 0.216 201 G C 1.637 176.438 174.900 -0.164 0.000 1.171 201 G CA 0.503 45.509 45.100 -0.156 0.000 0.775 201 G HN 0.230 nan 8.290 nan 0.000 0.543 202 R N -0.694 119.727 120.500 -0.132 0.000 2.115 202 R HA 0.111 4.445 4.340 -0.009 0.000 0.226 202 R C 2.424 178.629 176.300 -0.159 0.000 1.100 202 R CA 0.639 56.668 56.100 -0.119 0.000 0.980 202 R CB -0.415 29.834 30.300 -0.084 0.000 0.875 202 R HN 0.345 nan 8.270 nan 0.000 0.445 203 L N 0.957 122.068 121.223 -0.187 0.000 2.046 203 L HA -0.092 4.243 4.340 -0.009 0.000 0.208 203 L C 2.202 178.883 176.870 -0.316 0.000 1.077 203 L CA 1.943 56.647 54.840 -0.227 0.000 0.747 203 L CB -0.656 41.281 42.059 -0.203 0.000 0.896 203 L HN 0.109 nan 8.230 nan 0.000 0.432 204 A N -0.567 121.992 122.820 -0.434 0.000 1.933 204 A HA -0.079 4.236 4.320 -0.009 0.000 0.218 204 A C 2.443 179.839 177.584 -0.313 0.000 1.175 204 A CA 1.717 53.313 52.037 -0.736 0.000 0.628 204 A CB -1.097 17.268 19.000 -1.058 0.000 0.814 204 A HN 0.584 nan 8.150 nan 0.000 0.444 205 A N -1.020 121.677 122.820 -0.205 0.000 1.930 205 A HA -0.063 4.251 4.320 -0.009 0.000 0.217 205 A C 2.291 179.836 177.584 -0.066 0.000 1.175 205 A CA 2.213 54.199 52.037 -0.084 0.000 0.627 205 A CB -1.157 17.799 19.000 -0.073 0.000 0.815 205 A HN 0.421 nan 8.150 nan 0.000 0.443 206 T N 0.466 114.936 114.554 -0.141 0.000 2.777 206 T HA -0.050 4.295 4.350 -0.009 0.000 0.266 206 T C 1.809 176.336 174.700 -0.287 0.000 1.040 206 T CA 1.490 63.483 62.100 -0.179 0.000 1.141 206 T CB -0.331 68.380 68.868 -0.261 0.000 0.868 206 T HN 0.376 nan 8.240 nan 0.000 0.444 207 L N 0.557 121.550 121.223 -0.383 0.000 2.023 207 L HA 0.184 4.519 4.340 -0.009 0.000 0.205 207 L C 1.979 178.889 176.870 0.067 0.000 1.073 207 L CA 0.315 54.870 54.840 -0.475 0.000 0.745 207 L CB -0.846 41.042 42.059 -0.285 0.000 0.900 207 L HN 0.189 nan 8.230 nan 0.000 0.435 208 A N 0.000 122.974 122.820 0.256 0.000 2.254 208 A HA 0.000 4.315 4.320 -0.009 0.000 0.244 208 A CA 0.000 52.197 52.037 0.266 0.000 0.836 208 A CB 0.000 19.230 19.000 0.384 0.000 0.831 208 A HN 0.000 nan 8.150 nan 0.000 0.486