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 3iuv_1_A DATA FIRST_RESID 7 DATA SEQUENCE PERRQRIIDA AIRVVGQKGI AGLSHRTVAA EADVPLGSTT YHFATLDDLX DATA SEQUENCE VAALRQANEG FARVVAAHPA LSDPEADLSG ELARVLGEWL GGDRTGVELE DATA SEQUENCE YELYLAALRR PALRPVAAEW AEGVGALLAA RTDPTTARAL VAVLDGICLQ DATA SEQUENCE VLLTDTPYDE EYAREVLTRL IPV 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.293 177.300 -0.012 0.000 1.155 7 P CA 0.000 63.090 63.100 -0.016 0.000 0.800 7 P CB 0.000 31.678 31.700 -0.037 0.000 0.726 8 E N -1.537 118.650 120.200 -0.023 0.000 2.209 8 E HA 0.029 4.379 4.350 0.000 0.000 0.192 8 E C 1.519 178.109 176.600 -0.016 0.000 0.979 8 E CA 0.485 56.879 56.400 -0.010 0.000 1.419 8 E CB 0.746 30.450 29.700 0.006 0.000 3.128 8 E HN 0.199 nan 8.360 nan 0.000 0.975 9 R N 2.424 122.905 120.500 -0.031 0.000 2.061 9 R HA -0.042 4.298 4.340 0.000 0.000 0.230 9 R C 2.291 178.505 176.300 -0.142 0.000 1.140 9 R CA 2.559 58.636 56.100 -0.038 0.000 0.940 9 R CB -0.488 29.831 30.300 0.033 0.000 0.839 9 R HN 0.047 nan 8.270 nan 0.000 0.429 10 R N -0.289 120.004 120.500 -0.344 0.000 2.189 10 R HA -0.054 4.287 4.340 0.000 0.000 0.218 10 R C 2.064 178.333 176.300 -0.052 0.000 1.074 10 R CA 1.356 57.217 56.100 -0.399 0.000 0.991 10 R CB -0.321 29.572 30.300 -0.679 0.000 0.883 10 R HN 0.304 nan 8.270 nan 0.000 0.457 11 Q N 1.359 121.137 119.800 -0.038 0.000 2.046 11 Q HA -0.040 4.300 4.340 0.000 0.000 0.200 11 Q C 1.991 178.007 176.000 0.026 0.000 0.975 11 Q CA 1.820 57.632 55.803 0.015 0.000 0.836 11 Q CB -0.039 28.704 28.738 0.007 0.000 0.896 11 Q HN 0.400 nan 8.270 nan 0.000 0.428 12 R N -0.266 120.244 120.500 0.017 0.000 2.103 12 R HA -0.151 4.189 4.340 0.000 0.000 0.242 12 R C 2.340 178.664 176.300 0.041 0.000 1.142 12 R CA 1.719 57.834 56.100 0.027 0.000 0.960 12 R CB -0.535 29.782 30.300 0.027 0.000 0.858 12 R HN 0.358 nan 8.270 nan 0.000 0.439 13 I N 0.489 121.098 120.570 0.065 0.000 2.113 13 I HA -0.317 3.853 4.170 0.000 0.000 0.238 13 I C 2.325 178.476 176.117 0.057 0.000 1.070 13 I CA 1.492 62.856 61.300 0.107 0.000 1.332 13 I CB -0.308 37.833 38.000 0.234 0.000 1.044 13 I HN 0.141 nan 8.210 nan 0.000 0.402 14 I N 0.629 121.238 120.570 0.065 0.000 2.194 14 I HA -0.346 3.824 4.170 0.000 0.000 0.246 14 I C 2.127 178.230 176.117 -0.023 0.000 1.093 14 I CA 1.445 62.731 61.300 -0.024 0.000 1.355 14 I CB -0.565 37.452 38.000 0.029 0.000 1.046 14 I HN 0.294 nan 8.210 nan 0.000 0.413 15 D N 0.974 121.378 120.400 0.007 0.000 2.117 15 D HA -0.153 4.487 4.640 0.000 0.000 0.197 15 D C 2.259 178.557 176.300 -0.004 0.000 0.987 15 D CA 1.627 55.630 54.000 0.005 0.000 0.829 15 D CB -0.121 40.688 40.800 0.015 0.000 0.961 15 D HN 0.376 nan 8.370 nan 0.000 0.460 16 A N 1.212 124.032 122.820 0.000 0.000 1.902 16 A HA -0.060 4.260 4.320 0.000 0.000 0.217 16 A C 2.357 179.927 177.584 -0.023 0.000 1.181 16 A CA 2.238 54.274 52.037 -0.003 0.000 0.623 16 A CB -0.730 18.278 19.000 0.012 0.000 0.818 16 A HN 0.234 nan 8.150 nan 0.000 0.443 17 A N -0.021 122.771 122.820 -0.047 0.000 1.883 17 A HA -0.163 4.157 4.320 0.000 0.000 0.217 17 A C 2.140 179.687 177.584 -0.061 0.000 1.186 17 A CA 1.641 53.629 52.037 -0.081 0.000 0.624 17 A CB -0.690 18.219 19.000 -0.152 0.000 0.822 17 A HN 0.502 nan 8.150 nan 0.000 0.444 18 I N -0.756 119.785 120.570 -0.048 0.000 2.113 18 I HA -0.359 3.811 4.170 0.000 0.000 0.242 18 I C 2.865 178.968 176.117 -0.023 0.000 1.064 18 I CA 1.948 63.230 61.300 -0.029 0.000 1.320 18 I CB -0.245 37.747 38.000 -0.013 0.000 1.028 18 I HN 0.344 nan 8.210 nan 0.000 0.406 19 R N -0.280 120.209 120.500 -0.018 0.000 2.092 19 R HA -0.107 4.233 4.340 0.000 0.000 0.231 19 R C 2.185 178.475 176.300 -0.017 0.000 1.119 19 R CA 1.227 57.318 56.100 -0.015 0.000 0.970 19 R CB -0.543 29.752 30.300 -0.009 0.000 0.864 19 R HN 0.238 nan 8.270 nan 0.000 0.440 20 V N 1.386 121.287 119.914 -0.021 0.000 2.380 20 V HA -0.250 3.870 4.120 0.000 0.000 0.251 20 V C 2.436 178.516 176.094 -0.024 0.000 1.063 20 V CA 2.103 64.390 62.300 -0.022 0.000 1.055 20 V CB -0.519 31.288 31.823 -0.027 0.000 0.657 20 V HN 0.311 nan 8.190 nan 0.000 0.455 21 V N -1.247 118.650 119.914 -0.028 0.000 2.426 21 V HA 0.192 4.312 4.120 0.000 0.000 0.242 21 V C 2.432 178.513 176.094 -0.021 0.000 1.036 21 V CA 1.661 63.944 62.300 -0.027 0.000 1.044 21 V CB -1.448 30.356 31.823 -0.032 0.000 0.688 21 V HN 0.384 nan 8.190 nan 0.000 0.462 22 G N -0.999 107.789 108.800 -0.020 0.000 2.535 22 G HA2 -0.175 3.785 3.960 0.000 0.000 0.218 22 G HA3 -0.175 3.785 3.960 0.000 0.000 0.218 22 G C 1.533 176.421 174.900 -0.020 0.000 1.122 22 G CA 0.899 45.987 45.100 -0.020 0.000 0.769 22 G HN 0.499 nan 8.290 nan 0.000 0.549 23 Q N -0.917 118.872 119.800 -0.019 0.000 2.280 23 Q HA 0.164 4.504 4.340 0.000 0.000 0.228 23 Q C 1.068 177.059 176.000 -0.015 0.000 0.857 23 Q CA 0.319 56.112 55.803 -0.017 0.000 0.939 23 Q CB 0.488 29.218 28.738 -0.015 0.000 1.114 23 Q HN 0.210 nan 8.270 nan 0.000 0.514 24 K N -0.797 119.593 120.400 -0.016 0.000 2.608 24 K HA 0.219 4.540 4.320 0.000 0.000 0.209 24 K C 0.154 176.744 176.600 -0.017 0.000 1.369 24 K CA 0.636 56.914 56.287 -0.015 0.000 1.029 24 K CB 1.395 33.887 32.500 -0.013 0.000 1.139 24 K HN 0.239 nan 8.250 nan 0.000 0.623 25 G N 1.937 110.726 108.800 -0.018 0.000 2.796 25 G HA2 -0.320 3.640 3.960 0.000 0.000 0.226 25 G HA3 -0.320 3.640 3.960 0.000 0.000 0.226 25 G C 0.728 175.615 174.900 -0.022 0.000 1.381 25 G CA -0.054 45.035 45.100 -0.018 0.000 0.867 25 G HN 0.145 nan 8.290 nan 0.000 0.552 26 I N 0.021 120.578 120.570 -0.021 0.000 2.300 26 I HA -0.018 4.152 4.170 0.000 0.000 0.252 26 I C 2.612 178.715 176.117 -0.025 0.000 1.119 26 I CA 3.354 64.639 61.300 -0.025 0.000 1.384 26 I CB -0.406 37.582 38.000 -0.020 0.000 1.062 26 I HN 1.391 nan 8.210 nan 0.000 0.426 27 A N -0.401 122.408 122.820 -0.019 0.000 2.238 27 A HA 0.445 4.765 4.320 0.000 0.000 0.210 27 A C 2.088 179.663 177.584 -0.014 0.000 1.179 27 A CA 0.492 52.521 52.037 -0.015 0.000 0.827 27 A CB -0.896 18.098 19.000 -0.010 0.000 0.856 27 A HN 0.497 nan 8.150 nan 0.000 0.488 28 G N -0.715 108.074 108.800 -0.018 0.000 3.233 28 G HA2 0.417 4.377 3.960 0.000 0.000 0.234 28 G HA3 0.417 4.377 3.960 0.000 0.000 0.234 28 G C 0.114 175.002 174.900 -0.021 0.000 1.137 28 G CA 0.091 45.181 45.100 -0.015 0.000 0.763 28 G HN 0.493 nan 8.290 nan 0.000 0.549 29 L N 1.379 122.582 121.223 -0.032 0.000 2.342 29 L HA 0.760 5.100 4.340 0.000 0.000 0.276 29 L C -0.554 176.277 176.870 -0.065 0.000 0.997 29 L CA -0.528 54.282 54.840 -0.050 0.000 0.838 29 L CB 1.980 43.998 42.059 -0.068 0.000 1.224 29 L HN 0.032 nan 8.230 nan 0.000 0.416 30 S N 0.454 116.121 115.700 -0.055 0.000 2.588 30 S HA 0.405 4.876 4.470 0.000 0.000 0.275 30 S C 0.677 175.252 174.600 -0.041 0.000 1.130 30 S CA -0.606 57.559 58.200 -0.057 0.000 0.855 30 S CB 1.235 64.445 63.200 0.017 0.000 1.116 30 S HN 0.806 nan 8.310 nan 0.000 0.472 31 H N 0.927 120.014 119.070 0.029 0.000 2.337 31 H HA -0.185 4.371 4.556 0.000 0.000 0.288 31 H C 2.235 177.592 175.328 0.048 0.000 1.117 31 H CA 2.763 58.842 56.048 0.052 0.000 1.205 31 H CB -0.067 29.735 29.762 0.066 0.000 1.353 31 H HN 0.625 nan 8.280 nan 0.000 0.480 32 R N -0.212 120.386 120.500 0.165 0.000 2.090 32 R HA -0.078 4.262 4.340 0.000 0.000 0.228 32 R C 1.876 178.215 176.300 0.066 0.000 1.110 32 R CA 1.749 57.911 56.100 0.103 0.000 0.973 32 R CB 0.142 30.488 30.300 0.078 0.000 0.869 32 R HN 0.353 nan 8.270 nan 0.000 0.440 33 T N -0.656 113.925 114.554 0.045 0.000 2.937 33 T HA -0.008 4.342 4.350 0.000 0.000 0.260 33 T C 1.774 176.485 174.700 0.018 0.000 1.051 33 T CA 0.962 63.077 62.100 0.023 0.000 1.141 33 T CB 0.018 68.890 68.868 0.007 0.000 0.879 33 T HN -0.005 nan 8.240 nan 0.000 0.459 34 V N 2.090 122.011 119.914 0.013 0.000 2.427 34 V HA -0.108 4.012 4.120 0.000 0.000 0.248 34 V C 3.001 179.125 176.094 0.050 0.000 1.051 34 V CA 1.507 63.815 62.300 0.012 0.000 1.048 34 V CB -1.416 30.396 31.823 -0.019 0.000 0.666 34 V HN 0.526 nan 8.190 nan 0.000 0.456 35 A N 0.467 123.333 122.820 0.076 0.000 1.858 35 A HA -0.113 4.207 4.320 0.000 0.000 0.216 35 A C 2.491 180.111 177.584 0.060 0.000 1.190 35 A CA 2.275 54.364 52.037 0.087 0.000 0.617 35 A CB -1.011 18.049 19.000 0.100 0.000 0.827 35 A HN 0.575 nan 8.150 nan 0.000 0.443 36 A N -0.593 122.256 122.820 0.048 0.000 1.859 36 A HA -0.254 4.066 4.320 0.000 0.000 0.218 36 A C 1.989 179.591 177.584 0.030 0.000 1.209 36 A CA 2.097 54.155 52.037 0.035 0.000 0.639 36 A CB -0.686 18.331 19.000 0.028 0.000 0.835 36 A HN 0.425 nan 8.150 nan 0.000 0.450 37 E N -0.360 119.855 120.200 0.025 0.000 2.160 37 E HA -0.132 4.218 4.350 0.000 0.000 0.195 37 E C 2.032 178.646 176.600 0.024 0.000 0.991 37 E CA 1.255 57.666 56.400 0.019 0.000 0.810 37 E CB -0.417 29.289 29.700 0.010 0.000 0.742 37 E HN 0.562 nan 8.360 nan 0.000 0.466 38 A N 0.432 123.272 122.820 0.034 0.000 2.218 38 A HA -0.034 4.286 4.320 0.000 0.000 0.209 38 A C 0.339 177.948 177.584 0.041 0.000 1.168 38 A CA 0.645 52.706 52.037 0.040 0.000 0.804 38 A CB 0.038 19.072 19.000 0.057 0.000 0.834 38 A HN 0.167 nan 8.150 nan 0.000 0.482 39 D N -0.998 119.425 120.400 0.039 0.000 2.803 39 D HA -0.123 4.517 4.640 0.000 0.000 0.233 39 D C -0.782 175.545 176.300 0.045 0.000 1.182 39 D CA 0.955 54.977 54.000 0.037 0.000 0.726 39 D CB -1.233 39.584 40.800 0.029 0.000 0.987 39 D HN 0.217 nan 8.370 nan 0.000 0.412 40 V N 1.714 121.662 119.914 0.057 0.000 2.932 40 V HA 0.517 4.637 4.120 0.000 0.000 0.307 40 V C -2.065 174.075 176.094 0.077 0.000 1.147 40 V CA -1.534 60.810 62.300 0.072 0.000 0.951 40 V CB 2.505 34.385 31.823 0.094 0.000 1.031 40 V HN 0.098 nan 8.190 nan 0.000 0.426 41 P HA 0.104 nan 4.420 nan 0.000 0.267 41 P C 0.661 178.015 177.300 0.089 0.000 1.200 41 P CA -0.117 63.022 63.100 0.065 0.000 0.772 41 P CB 0.613 32.342 31.700 0.048 0.000 0.855 42 L N 3.900 125.170 121.223 0.078 0.000 2.043 42 L HA -0.160 4.181 4.340 0.000 0.000 0.212 42 L C 2.213 179.140 176.870 0.095 0.000 1.075 42 L CA 2.684 57.580 54.840 0.094 0.000 0.752 42 L CB -1.585 40.512 42.059 0.063 0.000 0.891 42 L HN 0.560 nan 8.230 nan 0.000 0.432 43 G N -2.020 106.817 108.800 0.061 0.000 2.442 43 G HA2 -0.289 3.671 3.960 0.000 0.000 0.219 43 G HA3 -0.289 3.671 3.960 0.000 0.000 0.219 43 G C 1.678 176.635 174.900 0.095 0.000 1.141 43 G CA 0.946 46.073 45.100 0.045 0.000 0.763 43 G HN 0.467 nan 8.290 nan 0.000 0.554 44 S N -0.289 115.488 115.700 0.129 0.000 2.353 44 S HA -0.139 4.331 4.470 0.000 0.000 0.222 44 S C 2.552 177.349 174.600 0.328 0.000 1.035 44 S CA 1.825 60.166 58.200 0.235 0.000 1.025 44 S CB -0.590 62.747 63.200 0.228 0.000 0.902 44 S HN 0.448 nan 8.310 nan 0.000 0.440 45 T N 1.421 116.149 114.554 0.289 0.000 2.653 45 T HA -0.171 4.179 4.350 0.000 0.000 0.268 45 T C 2.150 177.091 174.700 0.401 0.000 1.035 45 T CA 2.182 64.502 62.100 0.367 0.000 1.154 45 T CB -0.677 68.378 68.868 0.311 0.000 0.862 45 T HN 0.781 nan 8.240 nan 0.000 0.441 46 T N -1.133 113.567 114.554 0.243 0.000 3.014 46 T HA -0.019 4.331 4.350 0.000 0.000 0.263 46 T C 1.750 176.508 174.700 0.098 0.000 1.078 46 T CA 0.665 62.846 62.100 0.136 0.000 1.135 46 T CB -0.581 68.251 68.868 -0.061 0.000 0.895 46 T HN 0.434 nan 8.240 nan 0.000 0.480 47 Y N 2.058 122.311 120.300 -0.078 0.000 2.224 47 Y HA -0.126 4.423 4.550 -0.000 0.000 0.289 47 Y C 2.289 177.954 175.900 -0.391 0.000 1.146 47 Y CA 1.357 59.313 58.100 -0.240 0.000 1.182 47 Y CB -0.514 37.758 38.460 -0.312 0.000 0.983 47 Y HN 0.388 nan 8.280 nan 0.000 0.524 48 H N -2.119 116.789 119.070 -0.271 0.000 2.547 48 H HA 0.186 4.742 4.556 -0.000 0.000 0.272 48 H C -0.516 174.237 175.328 -0.957 0.000 0.971 48 H CA 0.628 56.251 56.048 -0.708 0.000 1.245 48 H CB 0.155 29.482 29.762 -0.726 0.000 1.440 48 H HN 0.192 nan 8.280 nan 0.000 0.540 49 F N -0.430 119.609 119.950 0.148 0.000 2.828 49 F HA 0.428 4.955 4.527 0.000 0.000 0.355 49 F C 0.795 176.733 175.800 0.229 0.000 1.200 49 F CA -0.612 57.483 58.000 0.158 0.000 1.062 49 F CB 1.302 40.394 39.000 0.153 0.000 1.351 49 F HN -0.081 nan 8.300 nan 0.000 0.504 50 A N 1.428 124.398 122.820 0.250 0.000 1.825 50 A HA -0.015 4.305 4.320 0.000 0.000 0.214 50 A C 1.511 179.245 177.584 0.250 0.000 1.206 50 A CA 1.697 53.836 52.037 0.170 0.000 0.609 50 A CB -0.805 18.245 19.000 0.083 0.000 0.851 50 A HN 0.634 nan 8.150 nan 0.000 0.445 51 T N -2.558 112.127 114.554 0.218 0.000 2.860 51 T HA 0.314 4.664 4.350 0.000 0.000 0.299 51 T C 1.018 175.850 174.700 0.221 0.000 1.045 51 T CA -0.382 61.835 62.100 0.196 0.000 1.071 51 T CB 0.664 69.600 68.868 0.114 0.000 0.985 51 T HN 0.135 nan 8.240 nan 0.000 0.537 52 L N 0.852 122.164 121.223 0.149 0.000 2.275 52 L HA 0.006 4.346 4.340 0.000 0.000 0.215 52 L C 1.770 178.604 176.870 -0.061 0.000 1.119 52 L CA 1.577 56.392 54.840 -0.043 0.000 0.790 52 L CB -1.441 40.599 42.059 -0.031 0.000 0.919 52 L HN 0.747 nan 8.230 nan 0.000 0.443 53 D N 0.055 120.459 120.400 0.006 0.000 2.084 53 D HA -0.175 4.465 4.640 0.000 0.000 0.196 53 D C 1.678 177.971 176.300 -0.012 0.000 0.985 53 D CA 1.281 55.278 54.000 -0.005 0.000 0.826 53 D CB -0.013 40.800 40.800 0.022 0.000 0.978 53 D HN 0.344 nan 8.370 nan 0.000 0.456 54 D N 0.732 121.166 120.400 0.057 0.000 2.158 54 D HA -0.117 4.523 4.640 0.000 0.000 0.197 54 D C 1.547 177.814 176.300 -0.056 0.000 0.995 54 D CA 0.255 54.333 54.000 0.130 0.000 0.846 54 D CB -0.103 40.889 40.800 0.320 0.000 0.941 54 D HN 0.233 nan 8.370 nan 0.000 0.456 58 A N 0.765 123.567 122.820 -0.031 0.000 1.873 58 A HA 0.057 4.378 4.320 0.000 0.000 0.215 58 A C 2.289 179.852 177.584 -0.034 0.000 1.186 58 A CA 2.802 54.846 52.037 0.012 0.000 0.616 58 A CB -0.807 18.242 19.000 0.083 0.000 0.823 58 A HN 1.041 nan 8.150 nan 0.000 0.442 59 A N -0.251 122.496 122.820 -0.121 0.000 1.915 59 A HA -0.193 4.127 4.320 0.000 0.000 0.220 59 A C 2.211 179.783 177.584 -0.020 0.000 1.198 59 A CA 1.969 53.952 52.037 -0.090 0.000 0.647 59 A CB -0.618 18.305 19.000 -0.129 0.000 0.825 59 A HN 0.592 nan 8.150 nan 0.000 0.456 60 L N -0.813 120.403 121.223 -0.012 0.000 2.049 60 L HA -0.033 4.307 4.340 0.000 0.000 0.203 60 L C 2.451 179.352 176.870 0.053 0.000 1.074 60 L CA 2.231 57.086 54.840 0.025 0.000 0.749 60 L CB -1.065 41.001 42.059 0.012 0.000 0.907 60 L HN 0.538 nan 8.230 nan 0.000 0.439 61 R N -0.022 120.503 120.500 0.042 0.000 2.204 61 R HA -0.300 4.040 4.340 0.000 0.000 0.253 61 R C 2.328 178.667 176.300 0.066 0.000 1.172 61 R CA 2.331 58.462 56.100 0.053 0.000 0.994 61 R CB -0.199 30.129 30.300 0.046 0.000 0.874 61 R HN 0.642 nan 8.270 nan 0.000 0.462 62 Q N -0.421 119.419 119.800 0.066 0.000 2.046 62 Q HA -0.159 4.181 4.340 0.000 0.000 0.200 62 Q C 1.938 178.012 176.000 0.122 0.000 0.975 62 Q CA 1.781 57.632 55.803 0.080 0.000 0.836 62 Q CB -0.254 28.523 28.738 0.065 0.000 0.896 62 Q HN 0.401 nan 8.270 nan 0.000 0.428 63 A N 1.522 124.428 122.820 0.144 0.000 1.859 63 A HA -0.334 3.986 4.320 0.000 0.000 0.218 63 A C 1.918 179.661 177.584 0.266 0.000 1.209 63 A CA 2.062 54.249 52.037 0.249 0.000 0.639 63 A CB -1.359 17.783 19.000 0.237 0.000 0.835 63 A HN 0.598 nan 8.150 nan 0.000 0.450 64 N N 0.049 118.856 118.700 0.178 0.000 2.133 64 N HA -0.204 4.536 4.740 0.000 0.000 0.193 64 N C 1.567 177.123 175.510 0.077 0.000 1.012 64 N CA 1.918 55.038 53.050 0.117 0.000 0.871 64 N CB -0.463 38.077 38.487 0.088 0.000 1.011 64 N HN 0.747 nan 8.380 nan 0.000 0.435 65 E N -0.802 119.447 120.200 0.082 0.000 2.216 65 E HA 0.027 4.378 4.350 0.000 0.000 0.192 65 E C 2.009 178.648 176.600 0.064 0.000 0.988 65 E CA 0.636 57.066 56.400 0.050 0.000 0.834 65 E CB -0.136 29.592 29.700 0.046 0.000 0.772 65 E HN 0.406 nan 8.360 nan 0.000 0.479 66 G N 1.108 109.996 108.800 0.146 0.000 2.404 66 G HA2 -0.278 3.682 3.960 0.000 0.000 0.215 66 G HA3 -0.278 3.682 3.960 0.000 0.000 0.215 66 G C 1.345 176.360 174.900 0.193 0.000 1.174 66 G CA 0.379 45.609 45.100 0.216 0.000 0.780 66 G HN 0.251 nan 8.290 nan 0.000 0.537 67 F N 2.450 122.319 119.950 -0.135 0.000 2.134 67 F HA 0.118 4.645 4.527 0.000 0.000 0.299 67 F C 2.701 178.268 175.800 -0.388 0.000 1.097 67 F CA 1.318 58.953 58.000 -0.609 0.000 1.264 67 F CB -0.210 37.914 39.000 -1.461 0.000 1.001 67 F HN 0.204 nan 8.300 nan 0.000 0.479 68 A N 0.081 122.727 122.820 -0.289 0.000 2.178 68 A HA -0.120 4.200 4.320 0.000 0.000 0.218 68 A C 2.188 179.623 177.584 -0.247 0.000 1.157 68 A CA 1.321 53.172 52.037 -0.310 0.000 0.689 68 A CB -0.691 18.222 19.000 -0.145 0.000 0.787 68 A HN 0.504 nan 8.150 nan 0.000 0.465 69 R N -1.368 119.028 120.500 -0.173 0.000 2.223 69 R HA 0.103 4.443 4.340 0.000 0.000 0.198 69 R C 1.670 177.911 176.300 -0.099 0.000 0.984 69 R CA 0.721 56.763 56.100 -0.096 0.000 1.018 69 R CB 0.066 30.354 30.300 -0.020 0.000 0.945 69 R HN 0.381 nan 8.270 nan 0.000 0.479 70 V N -0.092 119.717 119.914 -0.175 0.000 2.379 70 V HA -0.165 3.955 4.120 0.000 0.000 0.245 70 V C 2.129 178.109 176.094 -0.190 0.000 1.044 70 V CA 1.318 63.533 62.300 -0.141 0.000 1.036 70 V CB -0.164 31.537 31.823 -0.205 0.000 0.664 70 V HN 0.067 nan 8.190 nan 0.000 0.453 71 V N 0.586 120.221 119.914 -0.465 0.000 2.237 71 V HA -0.234 3.886 4.120 0.000 0.000 0.245 71 V C 2.738 178.729 176.094 -0.173 0.000 1.046 71 V CA 2.107 64.159 62.300 -0.413 0.000 1.007 71 V CB -1.095 30.381 31.823 -0.577 0.000 0.638 71 V HN 0.546 nan 8.190 nan 0.000 0.445 72 A N -0.285 122.436 122.820 -0.166 0.000 2.131 72 A HA -0.046 4.274 4.320 0.000 0.000 0.220 72 A C 2.126 179.676 177.584 -0.056 0.000 1.158 72 A CA 1.751 53.730 52.037 -0.096 0.000 0.665 72 A CB -0.537 18.408 19.000 -0.091 0.000 0.795 72 A HN 0.620 nan 8.150 nan 0.000 0.460 73 A N -1.495 121.310 122.820 -0.026 0.000 2.251 73 A HA 0.144 4.464 4.320 0.000 0.000 0.209 73 A C 0.649 178.147 177.584 -0.145 0.000 1.187 73 A CA -0.035 51.973 52.037 -0.049 0.000 0.823 73 A CB -0.263 18.720 19.000 -0.028 0.000 0.846 73 A HN 0.628 nan 8.150 nan 0.000 0.486 74 H N -0.410 118.601 119.070 -0.099 0.000 2.541 74 H HA 0.174 4.731 4.556 0.000 0.000 0.246 74 H C -2.148 173.132 175.328 -0.079 0.000 1.341 74 H CA -1.616 54.385 56.048 -0.078 0.000 1.469 74 H CB 1.114 30.828 29.762 -0.080 0.000 1.472 74 H HN 0.222 nan 8.280 nan 0.000 0.503 75 P HA -0.113 nan 4.420 nan 0.000 0.218 75 P C 1.712 179.009 177.300 -0.005 0.000 1.149 75 P CA 0.970 64.059 63.100 -0.017 0.000 0.817 75 P CB 0.278 31.959 31.700 -0.033 0.000 0.785 76 A N -0.013 122.811 122.820 0.008 0.000 2.042 76 A HA -0.223 4.097 4.320 0.000 0.000 0.222 76 A C 2.163 179.754 177.584 0.012 0.000 1.167 76 A CA 1.556 53.602 52.037 0.014 0.000 0.649 76 A CB -1.806 17.211 19.000 0.029 0.000 0.809 76 A HN 0.170 nan 8.150 nan 0.000 0.457 77 L N 0.168 121.398 121.223 0.012 0.000 2.079 77 L HA -0.212 4.129 4.340 0.000 0.000 0.210 77 L C 2.638 179.497 176.870 -0.019 0.000 1.081 77 L CA 1.676 56.509 54.840 -0.012 0.000 0.752 77 L CB -0.440 41.595 42.059 -0.040 0.000 0.896 77 L HN 0.573 nan 8.230 nan 0.000 0.433 78 S N -2.532 113.156 115.700 -0.020 0.000 2.558 78 S HA -0.009 4.461 4.470 0.000 0.000 0.217 78 S C 0.559 175.150 174.600 -0.015 0.000 0.975 78 S CA -0.312 57.875 58.200 -0.022 0.000 0.912 78 S CB -0.256 62.928 63.200 -0.027 0.000 0.776 78 S HN 0.284 nan 8.310 nan 0.000 0.526 79 D N 2.791 123.184 120.400 -0.010 0.000 2.316 79 D HA 0.321 4.962 4.640 0.000 0.000 0.245 79 D C -1.948 174.349 176.300 -0.005 0.000 1.171 79 D CA -2.456 51.539 54.000 -0.008 0.000 0.856 79 D CB 1.544 42.341 40.800 -0.006 0.000 1.090 79 D HN -0.037 nan 8.370 nan 0.000 0.476 80 P HA -0.064 nan 4.420 nan 0.000 0.223 80 P C 0.808 178.107 177.300 -0.002 0.000 1.151 80 P CA 0.630 63.727 63.100 -0.004 0.000 0.787 80 P CB 0.417 32.114 31.700 -0.005 0.000 0.788 81 E N -0.469 119.730 120.200 -0.002 0.000 2.358 81 E HA 0.066 4.416 4.350 0.000 0.000 0.195 81 E C 1.017 177.618 176.600 0.002 0.000 1.010 81 E CA 0.219 56.618 56.400 -0.000 0.000 0.856 81 E CB -0.419 29.280 29.700 -0.001 0.000 0.795 81 E HN 0.159 nan 8.360 nan 0.000 0.504 82 A N 1.571 124.393 122.820 0.003 0.000 2.302 82 A HA 0.127 4.447 4.320 0.000 0.000 0.285 82 A C -0.178 177.411 177.584 0.009 0.000 1.105 82 A CA -0.510 51.531 52.037 0.007 0.000 0.816 82 A CB 0.436 19.442 19.000 0.010 0.000 1.067 82 A HN -0.096 nan 8.150 nan 0.000 0.489 83 D N 1.746 122.154 120.400 0.013 0.000 2.348 83 D HA 0.116 4.756 4.640 0.000 0.000 0.259 83 D C 0.936 177.244 176.300 0.013 0.000 1.296 83 D CA -0.314 53.694 54.000 0.013 0.000 0.931 83 D CB 0.265 41.075 40.800 0.016 0.000 1.067 83 D HN 0.327 nan 8.370 nan 0.000 0.503 84 L N 3.761 124.988 121.223 0.007 0.000 1.970 84 L HA -0.187 4.153 4.340 0.000 0.000 0.212 84 L C 2.048 178.921 176.870 0.006 0.000 1.071 84 L CA 1.770 56.612 54.840 0.003 0.000 0.751 84 L CB -1.035 41.023 42.059 -0.000 0.000 0.889 84 L HN 0.419 nan 8.230 nan 0.000 0.432 85 S N -0.006 115.698 115.700 0.007 0.000 2.359 85 S HA -0.207 4.263 4.470 0.000 0.000 0.223 85 S C 1.938 176.550 174.600 0.020 0.000 1.039 85 S CA 1.374 59.580 58.200 0.010 0.000 1.042 85 S CB -1.363 61.839 63.200 0.003 0.000 0.915 85 S HN 0.730 nan 8.310 nan 0.000 0.439 86 G N 1.797 110.610 108.800 0.022 0.000 2.476 86 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 86 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 86 G C 1.345 176.271 174.900 0.042 0.000 1.164 86 G CA 0.921 46.042 45.100 0.035 0.000 0.768 86 G HN 0.383 nan 8.290 nan 0.000 0.560 87 E N 0.273 120.493 120.200 0.032 0.000 2.077 87 E HA -0.027 4.324 4.350 0.000 0.000 0.193 87 E C 2.762 179.330 176.600 -0.054 0.000 0.989 87 E CA 0.483 56.897 56.400 0.023 0.000 0.800 87 E CB -0.312 29.406 29.700 0.030 0.000 0.746 87 E HN 0.452 nan 8.360 nan 0.000 0.452 88 L N 0.394 121.599 121.223 -0.029 0.000 2.046 88 L HA -0.152 4.188 4.340 0.000 0.000 0.208 88 L C 2.515 179.399 176.870 0.024 0.000 1.077 88 L CA 1.159 55.981 54.840 -0.029 0.000 0.747 88 L CB -0.476 41.587 42.059 0.008 0.000 0.896 88 L HN 0.054 nan 8.230 nan 0.000 0.432 89 A N 0.282 123.148 122.820 0.078 0.000 2.019 89 A HA -0.191 4.129 4.320 0.000 0.000 0.219 89 A C 2.624 180.333 177.584 0.208 0.000 1.164 89 A CA 1.921 54.074 52.037 0.194 0.000 0.644 89 A CB -0.677 18.418 19.000 0.157 0.000 0.805 89 A HN 0.425 nan 8.150 nan 0.000 0.449 90 R N -0.889 119.658 120.500 0.079 0.000 2.127 90 R HA 0.274 4.614 4.340 0.000 0.000 0.217 90 R C 2.109 178.343 176.300 -0.110 0.000 1.074 90 R CA 1.197 57.332 56.100 0.058 0.000 0.991 90 R CB -1.524 28.843 30.300 0.111 0.000 0.895 90 R HN 0.339 nan 8.270 nan 0.000 0.450 91 V N 1.234 120.963 119.914 -0.308 0.000 2.261 91 V HA -0.202 3.919 4.120 0.000 0.000 0.246 91 V C 2.589 178.669 176.094 -0.024 0.000 1.047 91 V CA 1.830 63.927 62.300 -0.338 0.000 1.015 91 V CB -0.449 31.132 31.823 -0.404 0.000 0.642 91 V HN 0.497 nan 8.190 nan 0.000 0.446 92 L N 0.196 121.440 121.223 0.034 0.000 2.042 92 L HA -0.163 4.177 4.340 0.000 0.000 0.210 92 L C 2.622 179.359 176.870 -0.222 0.000 1.076 92 L CA 2.020 56.867 54.840 0.012 0.000 0.749 92 L CB -1.312 40.722 42.059 -0.042 0.000 0.893 92 L HN 0.518 nan 8.230 nan 0.000 0.432 93 G N -0.488 108.256 108.800 -0.094 0.000 2.440 93 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 93 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 93 G C 1.418 176.360 174.900 0.070 0.000 1.154 93 G CA 0.685 45.822 45.100 0.062 0.000 0.767 93 G HN 0.438 nan 8.290 nan 0.000 0.552 94 E N -0.855 119.409 120.200 0.106 0.000 2.016 94 E HA -0.083 4.267 4.350 0.000 0.000 0.190 94 E C 2.047 178.762 176.600 0.190 0.000 0.985 94 E CA 0.388 56.873 56.400 0.142 0.000 0.802 94 E CB -0.413 29.386 29.700 0.164 0.000 0.762 94 E HN 0.571 nan 8.360 nan 0.000 0.448 95 W N 1.562 122.885 121.300 0.039 0.000 2.336 95 W HA -0.238 4.422 4.660 -0.000 0.000 0.277 95 W C 1.198 177.758 176.519 0.069 0.000 1.211 95 W CA 1.078 58.496 57.345 0.121 0.000 1.187 95 W CB 0.113 29.744 29.460 0.285 0.000 1.132 95 W HN 0.111 nan 8.180 nan 0.000 0.562 96 L N -0.172 121.033 121.223 -0.030 0.000 2.349 96 L HA 0.279 4.619 4.340 0.000 0.000 0.200 96 L C 1.721 178.539 176.870 -0.087 0.000 1.064 96 L CA 0.361 55.106 54.840 -0.158 0.000 0.821 96 L CB -1.333 40.622 42.059 -0.173 0.000 1.027 96 L HN -0.240 nan 8.230 nan 0.000 0.476 97 G N 0.178 108.971 108.800 -0.011 0.000 2.187 97 G HA2 0.336 4.296 3.960 0.000 0.000 0.239 97 G HA3 0.336 4.296 3.960 0.000 0.000 0.239 97 G C 0.505 175.398 174.900 -0.010 0.000 1.200 97 G CA 0.594 45.705 45.100 0.018 0.000 0.888 97 G HN 0.539 nan 8.290 nan 0.000 0.482 98 G N 1.846 110.639 108.800 -0.013 0.000 2.358 98 G HA2 -0.076 3.884 3.960 0.000 0.000 0.198 98 G HA3 -0.076 3.884 3.960 0.000 0.000 0.198 98 G C -0.253 174.620 174.900 -0.045 0.000 1.220 98 G CA 0.231 45.314 45.100 -0.028 0.000 1.187 98 G HN 0.862 nan 8.290 nan 0.000 0.544 99 D N 0.851 121.213 120.400 -0.063 0.000 2.892 99 D HA 0.563 5.203 4.640 0.000 0.000 0.291 99 D C 1.550 177.787 176.300 -0.105 0.000 1.341 99 D CA 1.704 55.663 54.000 -0.068 0.000 0.844 99 D CB -0.175 40.596 40.800 -0.048 0.000 1.093 99 D HN 1.613 nan 8.370 nan 0.000 0.480 100 R N -0.743 119.664 120.500 -0.155 0.000 4.021 100 R HA -0.350 3.990 4.340 0.000 0.000 0.392 100 R C 1.728 177.884 176.300 -0.241 0.000 1.156 100 R CA 2.563 58.528 56.100 -0.225 0.000 1.328 100 R CB -3.360 26.843 30.300 -0.162 0.000 1.863 100 R HN 0.537 nan 8.270 nan 0.000 0.569 101 T N -3.496 110.954 114.554 -0.173 0.000 2.649 101 T HA -0.133 4.217 4.350 0.000 0.000 0.268 101 T C 2.282 176.909 174.700 -0.121 0.000 1.036 101 T CA 2.263 64.293 62.100 -0.118 0.000 1.157 101 T CB -0.920 67.901 68.868 -0.077 0.000 0.861 101 T HN 1.531 nan 8.240 nan 0.000 0.445 102 G N 0.798 109.474 108.800 -0.206 0.000 2.448 102 G HA2 0.226 4.186 3.960 0.000 0.000 0.218 102 G HA3 0.226 4.186 3.960 0.000 0.000 0.218 102 G C 1.812 176.656 174.900 -0.093 0.000 1.135 102 G CA 0.767 45.791 45.100 -0.126 0.000 0.784 102 G HN 0.765 nan 8.290 nan 0.000 0.543 103 V N 0.883 120.593 119.914 -0.339 0.000 2.591 103 V HA -0.016 4.104 4.120 0.000 0.000 0.249 103 V C 2.396 178.594 176.094 0.172 0.000 1.053 103 V CA 2.265 64.551 62.300 -0.022 0.000 1.068 103 V CB -0.369 31.312 31.823 -0.236 0.000 0.689 103 V HN 0.399 nan 8.190 nan 0.000 0.462 104 E N 1.174 121.382 120.200 0.015 0.000 2.038 104 E HA -0.236 4.115 4.350 0.000 0.000 0.195 104 E C 2.428 179.080 176.600 0.086 0.000 1.000 104 E CA 2.055 58.475 56.400 0.034 0.000 0.803 104 E CB -0.785 28.899 29.700 -0.027 0.000 0.750 104 E HN 0.685 nan 8.360 nan 0.000 0.448 105 L N 1.598 122.856 121.223 0.058 0.000 2.013 105 L HA -0.229 4.112 4.340 0.000 0.000 0.212 105 L C 2.695 179.604 176.870 0.064 0.000 1.073 105 L CA 3.345 58.220 54.840 0.057 0.000 0.753 105 L CB -2.370 39.726 42.059 0.061 0.000 0.890 105 L HN 0.436 nan 8.230 nan 0.000 0.432 106 E N -1.826 118.429 120.200 0.091 0.000 2.268 106 E HA -0.193 4.157 4.350 0.000 0.000 0.195 106 E C 1.798 178.231 176.600 -0.279 0.000 0.995 106 E CA 1.310 57.667 56.400 -0.071 0.000 0.836 106 E CB -0.848 28.811 29.700 -0.069 0.000 0.763 106 E HN 0.939 nan 8.360 nan 0.000 0.491 107 Y N -0.476 119.784 120.300 -0.066 0.000 2.396 107 Y HA 0.196 4.746 4.550 0.000 0.000 0.292 107 Y C 2.480 178.341 175.900 -0.066 0.000 1.128 107 Y CA 0.803 58.848 58.100 -0.091 0.000 1.194 107 Y CB 0.336 38.742 38.460 -0.089 0.000 1.124 107 Y HN 0.234 nan 8.280 nan 0.000 0.543 108 E N 0.690 120.956 120.200 0.109 0.000 2.097 108 E HA -0.271 4.079 4.350 0.000 0.000 0.196 108 E C 2.499 179.103 176.600 0.006 0.000 1.000 108 E CA 1.839 58.264 56.400 0.042 0.000 0.804 108 E CB -0.304 29.413 29.700 0.029 0.000 0.740 108 E HN 0.396 nan 8.360 nan 0.000 0.454 109 L N 0.318 121.535 121.223 -0.009 0.000 1.994 109 L HA -0.198 4.142 4.340 0.000 0.000 0.208 109 L C 2.912 179.749 176.870 -0.054 0.000 1.071 109 L CA 2.741 57.561 54.840 -0.034 0.000 0.745 109 L CB -2.426 39.609 42.059 -0.040 0.000 0.892 109 L HN 0.537 nan 8.230 nan 0.000 0.431 110 Y N -0.877 119.367 120.300 -0.094 0.000 2.193 110 Y HA 0.037 4.587 4.550 0.000 0.000 0.285 110 Y C 3.022 178.891 175.900 -0.052 0.000 1.166 110 Y CA 3.879 61.913 58.100 -0.111 0.000 1.181 110 Y CB -1.345 37.001 38.460 -0.190 0.000 0.976 110 Y HN 0.896 nan 8.280 nan 0.000 0.520 111 L N 0.451 121.661 121.223 -0.021 0.000 1.943 111 L HA 0.100 4.440 4.340 0.000 0.000 0.215 111 L C 3.009 179.869 176.870 -0.017 0.000 1.074 111 L CA 3.261 58.095 54.840 -0.010 0.000 0.759 111 L CB -1.925 40.136 42.059 0.003 0.000 0.888 111 L HN 1.002 nan 8.230 nan 0.000 0.433 112 A N -0.846 121.964 122.820 -0.018 0.000 1.986 112 A HA 0.045 4.365 4.320 0.000 0.000 0.220 112 A C 2.759 180.331 177.584 -0.021 0.000 1.171 112 A CA 2.796 54.822 52.037 -0.019 0.000 0.640 112 A CB -1.030 17.956 19.000 -0.022 0.000 0.811 112 A HN 1.501 nan 8.150 nan 0.000 0.451 113 A N -0.369 122.434 122.820 -0.028 0.000 1.835 113 A HA 0.170 4.490 4.320 0.000 0.000 0.215 113 A C 2.557 180.126 177.584 -0.026 0.000 1.199 113 A CA 2.883 54.902 52.037 -0.030 0.000 0.615 113 A CB -1.428 17.546 19.000 -0.044 0.000 0.838 113 A HN 1.353 nan 8.150 nan 0.000 0.444 114 L N -0.664 120.542 121.223 -0.029 0.000 1.965 114 L HA -0.180 4.161 4.340 0.000 0.000 0.226 114 L C 3.073 179.934 176.870 -0.016 0.000 1.083 114 L CA 4.855 59.681 54.840 -0.024 0.000 0.790 114 L CB -2.479 39.566 42.059 -0.022 0.000 0.898 114 L HN 0.844 nan 8.230 nan 0.000 0.439 115 R N -0.109 120.383 120.500 -0.014 0.000 2.113 115 R HA 0.013 4.353 4.340 0.000 0.000 0.244 115 R C 2.040 178.334 176.300 -0.009 0.000 1.142 115 R CA 3.524 59.618 56.100 -0.010 0.000 0.953 115 R CB -1.757 28.537 30.300 -0.009 0.000 0.860 115 R HN 1.527 nan 8.270 nan 0.000 0.438 116 R N -1.113 119.381 120.500 -0.010 0.000 2.541 116 R HA 0.603 4.943 4.340 0.000 0.000 0.263 116 R C -0.738 175.558 176.300 -0.006 0.000 1.112 116 R CA -0.326 55.769 56.100 -0.007 0.000 1.170 116 R CB -0.551 29.744 30.300 -0.008 0.000 1.167 116 R HN 0.400 nan 8.270 nan 0.000 0.582 117 P HA 0.321 nan 4.420 nan 0.000 0.249 117 P C 0.671 177.970 177.300 -0.001 0.000 1.229 117 P CA 1.320 64.419 63.100 -0.001 0.000 0.788 117 P CB 0.017 31.718 31.700 0.002 0.000 1.072 118 A N -0.684 122.134 122.820 -0.003 0.000 2.346 118 A HA 0.277 4.597 4.320 0.000 0.000 0.242 118 A C 1.740 179.319 177.584 -0.009 0.000 1.323 118 A CA 0.198 52.233 52.037 -0.004 0.000 0.940 118 A CB -1.018 17.978 19.000 -0.005 0.000 0.943 118 A HN 0.292 nan 8.150 nan 0.000 0.501 119 L N 0.017 121.233 121.223 -0.011 0.000 1.997 119 L HA -0.227 4.113 4.340 0.000 0.000 0.216 119 L C 2.425 179.286 176.870 -0.015 0.000 1.074 119 L CA 2.129 56.959 54.840 -0.017 0.000 0.763 119 L CB -0.690 41.361 42.059 -0.014 0.000 0.890 119 L HN 0.457 nan 8.230 nan 0.000 0.434 120 R N -0.392 120.105 120.500 -0.006 0.000 2.080 120 R HA -0.137 4.203 4.340 0.000 0.000 0.236 120 R C -0.250 176.053 176.300 0.005 0.000 1.137 120 R CA 1.942 58.042 56.100 0.000 0.000 0.943 120 R CB -2.281 28.022 30.300 0.005 0.000 0.846 120 R HN 0.377 nan 8.270 nan 0.000 0.431 121 P HA -0.142 nan 4.420 nan 0.000 0.213 121 P C 1.296 178.606 177.300 0.017 0.000 1.170 121 P CA 1.124 64.233 63.100 0.015 0.000 0.898 121 P CB -0.054 31.654 31.700 0.014 0.000 0.787 122 V N 0.334 120.248 119.914 0.001 0.000 2.220 122 V HA -0.301 3.819 4.120 0.000 0.000 0.246 122 V C 2.304 178.386 176.094 -0.019 0.000 1.049 122 V CA 2.344 64.635 62.300 -0.015 0.000 1.003 122 V CB -1.869 29.924 31.823 -0.049 0.000 0.634 122 V HN 0.152 nan 8.190 nan 0.000 0.444 123 A N 0.449 123.247 122.820 -0.036 0.000 2.673 123 A HA -0.235 4.085 4.320 0.000 0.000 0.193 123 A C 2.436 180.026 177.584 0.009 0.000 1.078 123 A CA 2.888 54.897 52.037 -0.045 0.000 0.969 123 A CB -1.547 17.433 19.000 -0.033 0.000 0.792 123 A HN 0.723 nan 8.150 nan 0.000 0.564 124 A N -1.438 121.396 122.820 0.023 0.000 1.892 124 A HA -0.261 4.060 4.320 0.000 0.000 0.218 124 A C 2.013 179.651 177.584 0.089 0.000 1.188 124 A CA 2.383 54.451 52.037 0.052 0.000 0.631 124 A CB -0.936 18.082 19.000 0.032 0.000 0.822 124 A HN 0.772 nan 8.150 nan 0.000 0.447 125 E N -1.488 118.754 120.200 0.070 0.000 2.108 125 E HA -0.307 4.043 4.350 0.000 0.000 0.203 125 E C 1.570 178.223 176.600 0.088 0.000 1.022 125 E CA 1.687 58.124 56.400 0.062 0.000 0.823 125 E CB -0.279 29.451 29.700 0.050 0.000 0.744 125 E HN 0.761 nan 8.360 nan 0.000 0.456 126 W N 0.620 121.864 121.300 -0.092 0.000 2.194 126 W HA -0.329 4.332 4.660 0.001 0.000 0.325 126 W C 2.178 178.639 176.519 -0.096 0.000 1.247 126 W CA 2.912 60.169 57.345 -0.147 0.000 1.129 126 W CB -0.779 28.535 29.460 -0.244 0.000 1.146 126 W HN 0.121 nan 8.180 nan 0.000 0.471 127 A N -0.444 122.577 122.820 0.336 0.000 2.238 127 A HA -0.006 4.314 4.320 0.000 0.000 0.208 127 A C 1.541 179.150 177.584 0.042 0.000 1.177 127 A CA 1.376 53.507 52.037 0.156 0.000 0.804 127 A CB -0.671 18.600 19.000 0.451 0.000 0.823 127 A HN 0.424 nan 8.150 nan 0.000 0.482 128 E N 0.502 120.723 120.200 0.035 0.000 2.051 128 E HA -0.081 4.269 4.350 0.000 0.000 0.192 128 E C 2.049 178.634 176.600 -0.026 0.000 0.991 128 E CA 1.732 58.137 56.400 0.009 0.000 0.799 128 E CB -0.598 29.110 29.700 0.013 0.000 0.748 128 E HN 0.424 nan 8.360 nan 0.000 0.449 129 G N -0.407 108.358 108.800 -0.058 0.000 2.396 129 G HA2 -0.136 3.824 3.960 0.000 0.000 0.214 129 G HA3 -0.136 3.824 3.960 0.000 0.000 0.214 129 G C 1.741 176.582 174.900 -0.098 0.000 1.166 129 G CA 0.731 45.785 45.100 -0.076 0.000 0.793 129 G HN 0.219 nan 8.290 nan 0.000 0.533 130 V N 1.747 121.577 119.914 -0.139 0.000 2.233 130 V HA -0.107 4.013 4.120 0.000 0.000 0.247 130 V C 3.177 179.222 176.094 -0.081 0.000 1.050 130 V CA 2.241 64.451 62.300 -0.150 0.000 1.010 130 V CB -1.190 30.478 31.823 -0.257 0.000 0.637 130 V HN 0.412 nan 8.190 nan 0.000 0.444 131 G N -0.547 108.225 108.800 -0.047 0.000 2.446 131 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 131 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 131 G C 1.779 176.669 174.900 -0.017 0.000 1.168 131 G CA 1.227 46.320 45.100 -0.011 0.000 0.771 131 G HN 0.644 nan 8.290 nan 0.000 0.551 132 A N 0.329 123.135 122.820 -0.024 0.000 1.908 132 A HA 0.026 4.347 4.320 0.000 0.000 0.218 132 A C 2.403 179.970 177.584 -0.029 0.000 1.181 132 A CA 1.591 53.614 52.037 -0.023 0.000 0.627 132 A CB -0.430 18.554 19.000 -0.026 0.000 0.818 132 A HN 0.420 nan 8.150 nan 0.000 0.445 133 L N -1.225 119.972 121.223 -0.043 0.000 2.023 133 L HA -0.104 4.236 4.340 0.000 0.000 0.205 133 L C 2.330 179.179 176.870 -0.035 0.000 1.073 133 L CA 1.009 55.822 54.840 -0.045 0.000 0.745 133 L CB -0.237 41.783 42.059 -0.066 0.000 0.900 133 L HN 0.282 nan 8.230 nan 0.000 0.435 134 L N 0.207 121.409 121.223 -0.035 0.000 2.042 134 L HA -0.191 4.149 4.340 0.000 0.000 0.210 134 L C 2.826 179.688 176.870 -0.013 0.000 1.076 134 L CA 2.022 56.849 54.840 -0.022 0.000 0.749 134 L CB -1.685 40.364 42.059 -0.016 0.000 0.893 134 L HN 0.340 nan 8.230 nan 0.000 0.432 135 A N -0.565 122.248 122.820 -0.011 0.000 1.859 135 A HA -0.235 4.085 4.320 0.000 0.000 0.217 135 A C 2.502 180.081 177.584 -0.008 0.000 1.198 135 A CA 2.382 54.415 52.037 -0.006 0.000 0.629 135 A CB -1.149 17.849 19.000 -0.005 0.000 0.830 135 A HN 0.420 nan 8.150 nan 0.000 0.446 136 A N -1.032 121.781 122.820 -0.012 0.000 1.948 136 A HA -0.231 4.089 4.320 0.000 0.000 0.220 136 A C 2.282 179.859 177.584 -0.011 0.000 1.177 136 A CA 1.908 53.938 52.037 -0.012 0.000 0.636 136 A CB -0.477 18.514 19.000 -0.016 0.000 0.815 136 A HN 0.471 nan 8.150 nan 0.000 0.449 137 R N -0.789 119.703 120.500 -0.013 0.000 2.297 137 R HA -0.012 4.329 4.340 0.000 0.000 0.197 137 R C 1.179 177.474 176.300 -0.008 0.000 0.943 137 R CA 1.550 57.643 56.100 -0.012 0.000 1.038 137 R CB -0.009 30.282 30.300 -0.015 0.000 0.957 137 R HN 0.778 nan 8.270 nan 0.000 0.484 138 T N -3.155 111.395 114.554 -0.006 0.000 1.910 138 T HA 0.180 4.530 4.350 0.000 0.000 0.167 138 T C -0.629 174.070 174.700 -0.002 0.000 0.725 138 T CA -0.211 61.887 62.100 -0.003 0.000 0.928 138 T CB 0.601 69.468 68.868 -0.002 0.000 3.095 138 T HN 0.196 nan 8.240 nan 0.000 0.393 139 D N 0.237 120.637 120.400 -0.000 0.000 2.579 139 D HA 0.579 5.219 4.640 0.000 0.000 0.257 139 D C -2.453 173.849 176.300 0.003 0.000 1.176 139 D CA -1.749 52.252 54.000 0.001 0.000 0.914 139 D CB 1.561 42.362 40.800 0.001 0.000 1.431 139 D HN 0.157 nan 8.370 nan 0.000 0.454 140 P HA -0.127 nan 4.420 nan 0.000 0.215 140 P C 1.226 178.531 177.300 0.009 0.000 1.157 140 P CA 1.421 64.524 63.100 0.005 0.000 0.863 140 P CB -0.016 31.687 31.700 0.005 0.000 0.787 141 T N -0.521 114.038 114.554 0.008 0.000 2.595 141 T HA -0.158 4.193 4.350 0.000 0.000 0.264 141 T C 1.771 176.478 174.700 0.012 0.000 1.058 141 T CA 2.487 64.593 62.100 0.010 0.000 1.166 141 T CB -1.393 67.480 68.868 0.008 0.000 0.863 141 T HN 0.175 nan 8.240 nan 0.000 0.415 142 T N 2.164 116.724 114.554 0.010 0.000 2.649 142 T HA -0.213 4.137 4.350 0.000 0.000 0.268 142 T C 2.249 176.958 174.700 0.015 0.000 1.036 142 T CA 1.509 63.615 62.100 0.011 0.000 1.157 142 T CB -0.717 68.155 68.868 0.007 0.000 0.861 142 T HN 0.463 nan 8.240 nan 0.000 0.445 143 A N 1.536 124.364 122.820 0.014 0.000 1.877 143 A HA -0.144 4.176 4.320 0.000 0.000 0.216 143 A C 2.402 180.005 177.584 0.031 0.000 1.186 143 A CA 1.766 53.814 52.037 0.017 0.000 0.620 143 A CB -0.561 18.445 19.000 0.010 0.000 0.822 143 A HN 0.452 nan 8.150 nan 0.000 0.443 144 R N -0.513 120.004 120.500 0.029 0.000 2.081 144 R HA -0.060 4.280 4.340 0.000 0.000 0.235 144 R C 2.482 178.807 176.300 0.043 0.000 1.131 144 R CA 1.265 57.388 56.100 0.038 0.000 0.960 144 R CB -0.479 29.837 30.300 0.027 0.000 0.856 144 R HN 0.523 nan 8.270 nan 0.000 0.436 145 A N 1.086 123.926 122.820 0.033 0.000 1.877 145 A HA -0.143 4.177 4.320 0.000 0.000 0.216 145 A C 2.159 179.770 177.584 0.045 0.000 1.186 145 A CA 1.181 53.238 52.037 0.033 0.000 0.620 145 A CB -0.604 18.410 19.000 0.023 0.000 0.822 145 A HN 0.178 nan 8.150 nan 0.000 0.443 146 L N -0.609 120.640 121.223 0.044 0.000 1.989 146 L HA -0.207 4.133 4.340 0.000 0.000 0.211 146 L C 2.595 179.520 176.870 0.092 0.000 1.071 146 L CA 1.479 56.351 54.840 0.053 0.000 0.749 146 L CB -0.666 41.416 42.059 0.038 0.000 0.890 146 L HN 0.256 nan 8.230 nan 0.000 0.431 147 V N 0.085 120.063 119.914 0.106 0.000 2.282 147 V HA -0.376 3.744 4.120 0.000 0.000 0.249 147 V C 2.739 178.944 176.094 0.185 0.000 1.057 147 V CA 2.015 64.429 62.300 0.190 0.000 1.032 147 V CB -0.994 30.937 31.823 0.181 0.000 0.645 147 V HN 0.543 nan 8.190 nan 0.000 0.447 148 A N -0.951 121.932 122.820 0.106 0.000 1.940 148 A HA -0.189 4.132 4.320 0.000 0.000 0.219 148 A C 2.427 180.055 177.584 0.074 0.000 1.176 148 A CA 2.161 54.238 52.037 0.067 0.000 0.631 148 A CB -0.643 18.383 19.000 0.044 0.000 0.814 148 A HN 0.373 nan 8.150 nan 0.000 0.446 149 V N -0.680 119.287 119.914 0.087 0.000 2.649 149 V HA -0.102 4.018 4.120 0.000 0.000 0.248 149 V C 2.326 178.500 176.094 0.133 0.000 1.054 149 V CA 1.581 63.934 62.300 0.089 0.000 1.073 149 V CB -0.463 31.396 31.823 0.060 0.000 0.699 149 V HN 0.483 nan 8.190 nan 0.000 0.463 150 L N 0.266 121.598 121.223 0.181 0.000 1.971 150 L HA -0.244 4.096 4.340 0.000 0.000 0.215 150 L C 2.373 179.386 176.870 0.238 0.000 1.072 150 L CA 2.627 57.625 54.840 0.262 0.000 0.758 150 L CB -0.977 41.326 42.059 0.407 0.000 0.889 150 L HN 0.310 nan 8.230 nan 0.000 0.433 151 D N -0.625 119.858 120.400 0.138 0.000 2.104 151 D HA -0.160 4.480 4.640 0.000 0.000 0.194 151 D C 2.088 178.458 176.300 0.115 0.000 0.994 151 D CA 1.497 55.507 54.000 0.017 0.000 0.830 151 D CB -0.497 40.191 40.800 -0.187 0.000 0.959 151 D HN 0.367 nan 8.370 nan 0.000 0.452 152 G N 0.978 109.832 108.800 0.090 0.000 2.511 152 G HA2 -0.258 3.702 3.960 0.000 0.000 0.216 152 G HA3 -0.258 3.702 3.960 0.000 0.000 0.216 152 G C 1.889 176.856 174.900 0.112 0.000 1.218 152 G CA 0.895 46.046 45.100 0.085 0.000 0.788 152 G HN 0.310 nan 8.290 nan 0.000 0.560 153 I N 0.416 121.081 120.570 0.159 0.000 2.113 153 I HA -0.340 3.830 4.170 0.000 0.000 0.242 153 I C 3.003 179.232 176.117 0.187 0.000 1.057 153 I CA 1.463 62.899 61.300 0.226 0.000 1.314 153 I CB -0.429 37.740 38.000 0.283 0.000 1.022 153 I HN 0.247 nan 8.210 nan 0.000 0.408 154 C N 0.106 119.512 119.300 0.175 0.000 2.413 154 C HA -0.175 4.285 4.460 0.000 0.000 0.276 154 C C 2.690 177.656 174.990 -0.040 0.000 1.236 154 C CA 0.406 59.501 59.018 0.129 0.000 1.735 154 C CB -1.031 26.881 27.740 0.287 0.000 2.031 154 C HN 0.462 nan 8.230 nan 0.000 0.474 155 L N 0.537 121.710 121.223 -0.083 0.000 1.951 155 L HA -0.279 4.061 4.340 0.000 0.000 0.222 155 L C 2.943 179.720 176.870 -0.156 0.000 1.078 155 L CA 1.846 56.529 54.840 -0.260 0.000 0.778 155 L CB -0.842 41.146 42.059 -0.118 0.000 0.893 155 L HN 0.389 nan 8.230 nan 0.000 0.436 156 Q N -0.569 119.204 119.800 -0.046 0.000 2.142 156 Q HA -0.269 4.071 4.340 0.000 0.000 0.213 156 Q C 2.100 178.084 176.000 -0.026 0.000 1.004 156 Q CA 1.942 57.734 55.803 -0.018 0.000 0.883 156 Q CB -1.053 27.709 28.738 0.040 0.000 0.939 156 Q HN 0.450 nan 8.270 nan 0.000 0.413 157 V N 0.599 120.514 119.914 0.002 0.000 2.720 157 V HA -0.215 3.905 4.120 0.000 0.000 0.256 157 V C 2.202 178.267 176.094 -0.049 0.000 1.082 157 V CA 1.308 63.615 62.300 0.011 0.000 1.101 157 V CB -0.386 31.482 31.823 0.075 0.000 0.693 157 V HN 0.244 nan 8.190 nan 0.000 0.479 158 L N -1.717 119.439 121.223 -0.111 0.000 2.286 158 L HA 0.097 4.437 4.340 0.000 0.000 0.203 158 L C 2.184 178.983 176.870 -0.120 0.000 1.068 158 L CA 0.609 55.367 54.840 -0.138 0.000 0.811 158 L CB -0.350 41.571 42.059 -0.229 0.000 0.989 158 L HN 0.194 nan 8.230 nan 0.000 0.467 159 L N 0.087 121.232 121.223 -0.130 0.000 2.093 159 L HA -0.137 4.203 4.340 0.000 0.000 0.208 159 L C 2.557 179.386 176.870 -0.067 0.000 1.085 159 L CA 1.881 56.661 54.840 -0.099 0.000 0.755 159 L CB -0.766 41.234 42.059 -0.099 0.000 0.904 159 L HN 0.451 nan 8.230 nan 0.000 0.435 160 T N -5.557 108.961 114.554 -0.059 0.000 3.081 160 T HA -0.002 4.348 4.350 0.000 0.000 0.250 160 T C 0.838 175.513 174.700 -0.042 0.000 1.100 160 T CA 0.411 62.484 62.100 -0.045 0.000 1.038 160 T CB -0.037 68.807 68.868 -0.041 0.000 0.962 160 T HN 0.269 nan 8.240 nan 0.000 0.516 161 D N 0.686 121.058 120.400 -0.046 0.000 3.018 161 D HA -0.174 4.466 4.640 0.000 0.000 0.224 161 D C 0.171 176.455 176.300 -0.026 0.000 1.185 161 D CA 1.354 55.330 54.000 -0.039 0.000 0.858 161 D CB -1.471 39.306 40.800 -0.038 0.000 1.112 161 D HN 0.593 nan 8.370 nan 0.000 0.415 162 T N -0.497 114.043 114.554 -0.023 0.000 2.766 162 T HA 0.425 4.775 4.350 0.000 0.000 0.295 162 T C -2.377 172.329 174.700 0.010 0.000 1.024 162 T CA -1.232 60.858 62.100 -0.016 0.000 1.018 162 T CB 0.896 69.745 68.868 -0.031 0.000 1.002 162 T HN -0.017 nan 8.240 nan 0.000 0.532 163 P HA 0.196 nan 4.420 nan 0.000 0.282 163 P C -1.248 176.112 177.300 0.101 0.000 1.249 163 P CA -0.609 62.526 63.100 0.058 0.000 0.806 163 P CB 0.246 31.968 31.700 0.038 0.000 0.984 164 Y N 1.901 122.214 120.300 0.022 0.000 2.620 164 Y HA 0.065 4.615 4.550 0.000 0.000 0.330 164 Y C 0.174 176.114 175.900 0.067 0.000 1.186 164 Y CA 0.240 58.375 58.100 0.058 0.000 1.467 164 Y CB -0.102 38.406 38.460 0.080 0.000 1.262 164 Y HN 0.255 nan 8.280 nan 0.000 0.550 165 D N 5.617 125.797 120.400 -0.366 0.000 2.412 165 D HA 0.086 4.726 4.640 0.000 0.000 0.224 165 D C 0.569 176.498 176.300 -0.619 0.000 1.093 165 D CA -0.135 53.663 54.000 -0.337 0.000 0.850 165 D CB 0.918 41.627 40.800 -0.152 0.000 1.046 165 D HN 0.892 nan 8.370 nan 0.000 0.507 166 E N 2.538 122.377 120.200 -0.601 0.000 2.158 166 E HA -0.114 4.236 4.350 0.000 0.000 0.191 166 E C 0.970 177.474 176.600 -0.160 0.000 0.982 166 E CA 0.781 56.887 56.400 -0.490 0.000 0.823 166 E CB 0.400 30.019 29.700 -0.136 0.000 0.766 166 E HN 0.534 nan 8.360 nan 0.000 0.468 167 E N -0.235 119.913 120.200 -0.087 0.000 2.077 167 E HA -0.233 4.117 4.350 0.000 0.000 0.193 167 E C 1.815 178.418 176.600 0.005 0.000 0.989 167 E CA 1.264 57.653 56.400 -0.019 0.000 0.800 167 E CB -0.327 29.373 29.700 0.000 0.000 0.746 167 E HN 0.406 nan 8.360 nan 0.000 0.452 168 Y N 1.528 121.757 120.300 -0.118 0.000 2.114 168 Y HA -0.260 4.290 4.550 0.000 0.000 0.284 168 Y C 2.408 178.281 175.900 -0.044 0.000 1.143 168 Y CA 1.677 59.728 58.100 -0.081 0.000 1.135 168 Y CB -0.257 38.143 38.460 -0.100 0.000 0.980 168 Y HN 0.013 nan 8.280 nan 0.000 0.499 169 A N 1.003 123.708 122.820 -0.191 0.000 1.902 169 A HA -0.171 4.149 4.320 0.000 0.000 0.217 169 A C 2.357 179.866 177.584 -0.125 0.000 1.181 169 A CA 1.560 53.491 52.037 -0.176 0.000 0.623 169 A CB -0.795 18.303 19.000 0.163 0.000 0.818 169 A HN 0.514 nan 8.150 nan 0.000 0.443 170 R N -0.484 119.981 120.500 -0.058 0.000 2.094 170 R HA -0.229 4.111 4.340 0.000 0.000 0.239 170 R C 2.238 178.503 176.300 -0.059 0.000 1.137 170 R CA 2.120 58.203 56.100 -0.029 0.000 0.943 170 R CB -0.400 29.895 30.300 -0.008 0.000 0.850 170 R HN 0.641 nan 8.270 nan 0.000 0.433 171 E N 0.070 120.221 120.200 -0.082 0.000 2.070 171 E HA -0.159 4.191 4.350 0.000 0.000 0.197 171 E C 1.890 178.421 176.600 -0.116 0.000 1.004 171 E CA 1.825 58.176 56.400 -0.082 0.000 0.805 171 E CB -0.237 29.425 29.700 -0.064 0.000 0.744 171 E HN 0.143 nan 8.360 nan 0.000 0.451 172 V N 0.572 120.354 119.914 -0.220 0.000 2.270 172 V HA -0.244 3.876 4.120 0.000 0.000 0.245 172 V C 2.538 178.569 176.094 -0.106 0.000 1.043 172 V CA 1.853 64.027 62.300 -0.210 0.000 1.014 172 V CB -0.586 31.021 31.823 -0.360 0.000 0.645 172 V HN 0.300 nan 8.190 nan 0.000 0.447 173 L N -0.171 121.000 121.223 -0.087 0.000 2.013 173 L HA -0.229 4.111 4.340 0.000 0.000 0.212 173 L C 2.646 179.501 176.870 -0.024 0.000 1.073 173 L CA 2.158 56.978 54.840 -0.033 0.000 0.753 173 L CB -1.256 40.797 42.059 -0.009 0.000 0.890 173 L HN 0.343 nan 8.230 nan 0.000 0.432 174 T N -0.646 113.891 114.554 -0.028 0.000 2.737 174 T HA -0.217 4.133 4.350 0.000 0.000 0.269 174 T C 1.969 176.660 174.700 -0.016 0.000 1.040 174 T CA 1.348 63.438 62.100 -0.018 0.000 1.142 174 T CB -0.234 68.623 68.868 -0.017 0.000 0.861 174 T HN 0.316 nan 8.240 nan 0.000 0.456 175 R N 0.355 120.841 120.500 -0.023 0.000 2.189 175 R HA 0.119 4.459 4.340 0.000 0.000 0.223 175 R C 2.024 178.318 176.300 -0.009 0.000 1.092 175 R CA 0.762 56.853 56.100 -0.016 0.000 0.989 175 R CB -0.294 29.994 30.300 -0.020 0.000 0.876 175 R HN 0.386 nan 8.270 nan 0.000 0.457 176 L N 0.353 121.571 121.223 -0.009 0.000 2.509 176 L HA 0.149 4.489 4.340 0.000 0.000 0.222 176 L C 0.602 177.472 176.870 0.000 0.000 1.123 176 L CA 0.173 55.012 54.840 -0.002 0.000 0.856 176 L CB 0.138 42.198 42.059 0.002 0.000 0.985 176 L HN 0.043 nan 8.230 nan 0.000 0.456 177 I N 1.267 121.836 120.570 -0.002 0.000 2.315 177 I HA 0.245 4.415 4.170 0.000 0.000 0.291 177 I C -1.978 174.138 176.117 -0.001 0.000 1.006 177 I CA -1.804 59.496 61.300 -0.001 0.000 1.265 177 I CB 1.097 39.096 38.000 -0.001 0.000 1.387 177 I HN -0.124 nan 8.210 nan 0.000 0.475 178 P HA 0.499 nan 4.420 nan 0.000 0.297 178 P C -0.299 177.001 177.300 0.000 0.000 1.307 178 P CA -0.306 62.794 63.100 0.001 0.000 0.773 178 P CB 0.604 32.305 31.700 0.001 0.000 1.265 179 V N 0.000 119.914 119.914 0.001 0.000 2.409 179 V HA 0.000 4.120 4.120 0.000 0.000 0.244 179 V CA 0.000 62.300 62.300 0.000 0.000 1.235 179 V CB 0.000 31.823 31.823 0.000 0.000 1.184 179 V HN 0.000 nan 8.190 nan 0.000 0.556