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 3d29_1_M DATA FIRST_RESID -8 DATA SEQUENCE TQQPIVTGXT SVISMKYDNG VIIAADTLGS YGSLLRFNGV ERLIPVGDNT DATA SEQUENCE VVGISGDISD MQHIERLLKD LVTENAYLAA AXLEPSYIFE YLATVMYQRR DATA SEQUENCE MNPLWNAIIV AGVQGDQFLR YVNLLGVTYS SPTLATGFGA HMANPLLRKV DATA SEQUENCE XXPKTTVQVA EEAIVNAMRV LYYRDARSSR NFSLAIIDKN XGLTFKKNLQ DATA SEQUENCE VENMKWDFAK DIKGYGTQKI 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 -8 T HA 0.000 nan 4.350 nan 0.000 0.228 -8 T C 0.000 174.753 174.700 0.088 0.000 1.109 -8 T CA 0.000 62.166 62.100 0.111 0.000 1.349 -8 T CB 0.000 68.917 68.868 0.081 0.000 0.612 -7 Q N 1.642 121.516 119.800 0.124 0.000 2.943 -7 Q HA 0.777 5.117 4.340 0.000 0.000 0.341 -7 Q C -1.788 174.035 176.000 -0.295 0.000 0.858 -7 Q CA -1.344 54.443 55.803 -0.028 0.000 0.804 -7 Q CB 1.819 30.567 28.738 0.017 0.000 1.399 -7 Q HN 0.627 nan 8.270 nan 0.000 0.511 -6 Q N -0.443 119.095 119.800 -0.436 0.000 2.284 -6 Q HA 0.555 4.895 4.340 0.000 0.000 0.269 -6 Q C -2.824 172.806 176.000 -0.615 0.000 1.026 -6 Q CA -2.077 53.299 55.803 -0.713 0.000 0.831 -6 Q CB 2.344 30.842 28.738 -0.401 0.000 1.322 -6 Q HN 0.433 nan 8.270 nan 0.000 0.419 -5 P HA 0.029 nan 4.420 nan 0.000 0.268 -5 P C -0.209 176.948 177.300 -0.239 0.000 1.205 -5 P CA -0.172 62.656 63.100 -0.453 0.000 0.771 -5 P CB 1.146 32.567 31.700 -0.465 0.000 0.858 -4 I N 1.803 122.317 120.570 -0.094 0.000 3.904 -4 I HA 0.067 4.237 4.170 0.000 0.000 0.235 -4 I C 0.865 177.025 176.117 0.072 0.000 1.062 -4 I CA 0.409 61.686 61.300 -0.038 0.000 1.574 -4 I CB -0.743 37.297 38.000 0.067 0.000 1.503 -4 I HN 0.035 nan 8.210 nan 0.000 0.463 -3 V N 3.251 123.281 119.914 0.193 0.000 2.461 -3 V HA 0.390 4.510 4.120 0.000 0.000 0.275 -3 V C 0.168 176.371 176.094 0.181 0.000 1.047 -3 V CA -0.135 62.328 62.300 0.271 0.000 0.955 -3 V CB 0.734 32.757 31.823 0.334 0.000 0.988 -3 V HN 0.643 nan 8.190 nan 0.000 0.471 -2 T N 1.803 116.461 114.554 0.173 0.000 2.906 -2 T HA 0.807 5.157 4.350 0.000 0.000 0.295 -2 T C -0.011 174.784 174.700 0.158 0.000 1.061 -2 T CA -0.292 61.900 62.100 0.153 0.000 1.000 -2 T CB 1.965 70.911 68.868 0.130 0.000 1.103 -2 T HN 0.841 nan 8.240 nan 0.000 0.486 2 S N 0.287 116.084 115.700 0.163 0.000 2.542 2 S HA 0.340 4.810 4.470 0.000 0.000 0.287 2 S C -0.378 174.290 174.600 0.114 0.000 1.315 2 S CA -0.160 58.129 58.200 0.149 0.000 1.037 2 S CB 0.187 63.477 63.200 0.150 0.000 0.822 2 S HN 0.621 nan 8.310 nan 0.000 0.513 3 V N 4.096 124.079 119.914 0.114 0.000 2.482 3 V HA 0.475 4.595 4.120 0.000 0.000 0.295 3 V C -0.026 176.125 176.094 0.095 0.000 1.026 3 V CA -0.636 61.723 62.300 0.099 0.000 0.856 3 V CB 1.103 32.989 31.823 0.107 0.000 1.001 3 V HN 0.798 nan 8.190 nan 0.000 0.424 4 I N 2.745 123.354 120.570 0.065 0.000 2.797 4 I HA 1.051 5.221 4.170 0.000 0.000 0.307 4 I C -0.189 175.960 176.117 0.055 0.000 1.033 4 I CA -0.450 60.883 61.300 0.055 0.000 1.071 4 I CB 2.524 40.539 38.000 0.025 0.000 1.255 4 I HN 0.683 nan 8.210 nan 0.000 0.445 5 S N 4.812 120.546 115.700 0.056 0.000 2.595 5 S HA 0.779 5.249 4.470 0.000 0.000 0.270 5 S C -0.825 173.806 174.600 0.052 0.000 1.145 5 S CA -0.879 57.356 58.200 0.059 0.000 0.825 5 S CB 1.806 65.049 63.200 0.072 0.000 1.107 5 S HN 1.163 nan 8.310 nan 0.000 0.461 6 M N -0.230 119.407 119.600 0.061 0.000 2.732 6 M HA 0.641 5.121 4.480 0.000 0.000 0.272 6 M C -2.300 174.044 176.300 0.075 0.000 1.203 6 M CA -0.899 54.434 55.300 0.055 0.000 0.841 6 M CB 1.987 34.623 32.600 0.060 0.000 1.685 6 M HN 0.823 nan 8.290 nan 0.000 0.492 7 K N 0.650 121.075 120.400 0.042 0.000 2.203 7 K HA 0.768 5.088 4.320 0.000 0.000 0.251 7 K C -1.598 175.035 176.600 0.056 0.000 0.944 7 K CA -0.676 55.607 56.287 -0.007 0.000 0.829 7 K CB 1.717 34.163 32.500 -0.090 0.000 1.125 7 K HN 0.753 nan 8.250 nan 0.000 0.430 8 Y N -1.862 118.436 120.300 -0.002 0.000 2.968 8 Y HA 0.338 4.888 4.550 0.000 0.000 0.316 8 Y C -0.809 175.089 175.900 -0.002 0.000 1.359 8 Y CA -1.610 56.488 58.100 -0.002 0.000 1.107 8 Y CB -0.479 37.981 38.460 0.001 0.000 1.374 8 Y HN 0.667 nan 8.280 nan 0.000 0.621 9 D N 1.236 121.740 120.400 0.174 0.000 2.383 9 D HA -0.044 4.596 4.640 0.000 0.000 0.275 9 D C 0.748 177.003 176.300 -0.075 0.000 1.344 9 D CA 0.385 54.416 54.000 0.051 0.000 0.984 9 D CB -0.413 40.458 40.800 0.119 0.000 1.104 9 D HN 0.753 nan 8.370 nan 0.000 0.524 10 N N 1.705 120.390 118.700 -0.026 0.000 1.894 10 N HA -0.305 4.435 4.740 0.000 0.000 0.214 10 N C 0.549 176.050 175.510 -0.016 0.000 1.218 10 N CA 2.161 55.202 53.050 -0.015 0.000 0.917 10 N CB -0.937 37.544 38.487 -0.009 0.000 1.324 10 N HN 0.598 nan 8.380 nan 0.000 0.697 11 G N -1.637 106.463 108.800 -1.167 0.000 3.247 11 G HA2 0.690 4.650 3.960 0.000 0.000 0.226 11 G HA3 0.690 4.650 3.960 0.000 0.000 0.226 11 G C -0.919 173.474 174.900 -0.845 0.000 1.220 11 G CA -0.103 44.503 45.100 -0.823 0.000 0.875 11 G HN 0.881 nan 8.290 nan 0.000 0.606 12 V N -2.301 117.468 119.914 -0.243 0.000 3.078 12 V HA 0.713 4.833 4.120 0.000 0.000 0.311 12 V C -0.060 176.170 176.094 0.227 0.000 1.138 12 V CA -0.782 61.528 62.300 0.016 0.000 1.007 12 V CB 1.759 33.587 31.823 0.010 0.000 1.045 12 V HN 0.721 nan 8.190 nan 0.000 0.432 13 I N 1.175 121.871 120.570 0.210 0.000 4.398 13 I HA 0.413 4.583 4.170 0.000 0.000 0.310 13 I C -0.304 175.865 176.117 0.088 0.000 1.232 13 I CA 0.412 61.801 61.300 0.148 0.000 1.312 13 I CB 1.105 39.181 38.000 0.128 0.000 1.347 13 I HN 0.437 nan 8.210 nan 0.000 0.454 14 I N 1.097 121.669 120.570 0.004 0.000 2.802 14 I HA 0.731 4.901 4.170 0.000 0.000 0.298 14 I C -0.466 175.665 176.117 0.022 0.000 1.176 14 I CA -0.732 60.574 61.300 0.009 0.000 1.025 14 I CB 1.619 39.607 38.000 -0.020 0.000 1.243 14 I HN 0.140 nan 8.210 nan 0.000 0.424 15 A N 3.325 126.167 122.820 0.037 0.000 2.621 15 A HA 0.655 4.975 4.320 0.000 0.000 0.413 15 A C -1.757 175.867 177.584 0.066 0.000 0.733 15 A CA -0.192 51.881 52.037 0.060 0.000 0.506 15 A CB -0.429 18.616 19.000 0.075 0.000 2.054 15 A HN 2.157 nan 8.150 nan 0.000 0.439 16 A N 0.746 123.636 122.820 0.116 0.000 2.565 16 A HA 0.655 4.975 4.320 0.000 0.000 0.298 16 A C -0.807 176.882 177.584 0.176 0.000 1.062 16 A CA 0.217 52.320 52.037 0.112 0.000 0.723 16 A CB 0.904 19.971 19.000 0.111 0.000 1.282 16 A HN 2.176 nan 8.150 nan 0.000 0.400 17 D N 2.543 123.032 120.400 0.150 0.000 2.745 17 D HA 0.313 4.953 4.640 0.000 0.000 0.229 17 D C 1.159 177.558 176.300 0.166 0.000 1.088 17 D CA 1.043 55.161 54.000 0.196 0.000 1.054 17 D CB -0.981 39.903 40.800 0.139 0.000 1.132 17 D HN 1.638 nan 8.370 nan 0.000 0.464 18 T N -1.512 113.074 114.554 0.052 0.000 13.889 18 T HA -0.401 3.949 4.350 0.000 0.000 0.419 18 T C 0.478 175.207 174.700 0.048 0.000 1.441 18 T CA 0.693 62.821 62.100 0.048 0.000 2.341 18 T CB -1.720 67.180 68.868 0.053 0.000 2.774 18 T HN 0.616 nan 8.240 nan 0.000 0.402 19 L N 4.007 125.313 121.223 0.137 0.000 2.749 19 L HA 0.381 4.721 4.340 0.000 0.000 0.313 19 L C 0.909 177.880 176.870 0.168 0.000 1.251 19 L CA 1.373 56.300 54.840 0.145 0.000 0.867 19 L CB -0.434 41.702 42.059 0.128 0.000 1.122 19 L HN 1.292 nan 8.230 nan 0.000 0.513 20 G N 4.203 113.131 108.800 0.213 0.000 3.114 20 G HA2 0.494 4.454 3.960 0.000 0.000 0.320 20 G HA3 0.494 4.454 3.960 0.000 0.000 0.320 20 G C -0.423 174.619 174.900 0.238 0.000 1.453 20 G CA -0.271 44.993 45.100 0.274 0.000 1.084 20 G HN 0.781 nan 8.290 nan 0.000 0.516 21 S N 0.614 116.419 115.700 0.175 0.000 2.593 21 S HA 0.302 4.772 4.470 0.000 0.000 0.269 21 S C -0.774 173.944 174.600 0.195 0.000 1.334 21 S CA -0.021 58.261 58.200 0.135 0.000 1.015 21 S CB 0.975 64.239 63.200 0.106 0.000 0.912 21 S HN 0.581 nan 8.310 nan 0.000 0.541 22 Y N 1.362 121.650 120.300 -0.020 0.000 2.592 22 Y HA 0.467 5.017 4.550 -0.000 0.000 0.354 22 Y C 0.635 176.520 175.900 -0.024 0.000 1.063 22 Y CA 0.506 58.592 58.100 -0.023 0.000 1.205 22 Y CB -0.339 38.072 38.460 -0.081 0.000 1.106 22 Y HN 0.990 nan 8.280 nan 0.000 0.649 23 G N 1.835 110.569 108.800 -0.110 0.000 2.523 23 G HA2 -0.385 3.575 3.960 0.000 0.000 0.271 23 G HA3 -0.385 3.575 3.960 0.000 0.000 0.271 23 G C 0.932 175.818 174.900 -0.023 0.000 1.146 23 G CA 0.376 45.405 45.100 -0.118 0.000 0.961 23 G HN 1.116 nan 8.290 nan 0.000 0.549 24 S N -0.254 115.436 115.700 -0.015 0.000 2.575 24 S HA 0.501 4.971 4.470 0.000 0.000 0.215 24 S C 0.785 175.397 174.600 0.020 0.000 0.966 24 S CA 1.044 59.248 58.200 0.007 0.000 0.911 24 S CB 0.431 63.632 63.200 0.001 0.000 0.780 24 S HN 1.499 nan 8.310 nan 0.000 0.514 25 L N 2.569 123.817 121.223 0.041 0.000 2.278 25 L HA 0.454 4.794 4.340 0.000 0.000 0.287 25 L C -0.244 176.638 176.870 0.021 0.000 1.072 25 L CA -0.520 54.343 54.840 0.040 0.000 0.819 25 L CB 0.406 42.515 42.059 0.083 0.000 1.176 25 L HN 0.248 nan 8.230 nan 0.000 0.435 26 L N 6.469 127.692 121.223 0.000 0.000 2.391 26 L HA 0.239 4.579 4.340 0.000 0.000 0.249 26 L C 1.652 178.480 176.870 -0.070 0.000 1.308 26 L CA -0.034 54.806 54.840 0.000 0.000 1.209 26 L CB -0.657 41.417 42.059 0.026 0.000 1.401 26 L HN 0.797 nan 8.230 nan 0.000 0.416 27 R N 1.562 121.958 120.500 -0.173 0.000 2.070 27 R HA -0.053 4.287 4.340 0.000 0.000 0.233 27 R C -0.040 175.903 176.300 -0.595 0.000 1.137 27 R CA 1.386 57.191 56.100 -0.492 0.000 0.945 27 R CB 0.216 30.017 30.300 -0.832 0.000 0.845 27 R HN 0.221 nan 8.270 nan 0.000 0.430 28 F N -0.780 119.189 119.950 0.032 0.000 2.495 28 F HA 0.328 4.855 4.527 0.000 0.000 0.327 28 F C 0.351 176.176 175.800 0.040 0.000 1.103 28 F CA -0.968 57.048 58.000 0.026 0.000 0.949 28 F CB 1.947 40.961 39.000 0.024 0.000 1.142 28 F HN -0.086 nan 8.300 nan 0.000 0.457 29 N N 0.144 118.979 118.700 0.225 0.000 2.181 29 N HA 0.169 4.909 4.740 0.000 0.000 0.207 29 N C 0.935 176.514 175.510 0.116 0.000 1.182 29 N CA 0.033 53.168 53.050 0.142 0.000 0.893 29 N CB 0.925 39.469 38.487 0.096 0.000 1.032 29 N HN 0.765 nan 8.380 nan 0.000 0.513 30 G N 0.500 109.369 108.800 0.114 0.000 4.486 30 G HA2 0.298 4.258 3.960 0.000 0.000 0.306 30 G HA3 0.298 4.258 3.960 0.000 0.000 0.306 30 G C -0.590 174.350 174.900 0.067 0.000 1.331 30 G CA -0.139 45.005 45.100 0.074 0.000 1.113 30 G HN -0.030 nan 8.290 nan 0.000 0.594 31 V N 0.978 120.948 119.914 0.092 0.000 2.348 31 V HA 0.235 4.355 4.120 0.000 0.000 0.270 31 V C -0.046 176.107 176.094 0.098 0.000 1.037 31 V CA -0.879 61.471 62.300 0.084 0.000 0.872 31 V CB 1.175 33.063 31.823 0.109 0.000 1.002 31 V HN 0.399 nan 8.190 nan 0.000 0.464 32 E N 4.734 124.986 120.200 0.087 0.000 2.180 32 E HA 0.249 4.599 4.350 0.000 0.000 0.283 32 E C 0.716 177.392 176.600 0.127 0.000 1.061 32 E CA 0.096 56.572 56.400 0.126 0.000 0.861 32 E CB 0.598 30.364 29.700 0.110 0.000 1.056 32 E HN 0.492 nan 8.360 nan 0.000 0.407 33 R N 3.740 124.329 120.500 0.150 0.000 2.397 33 R HA 0.279 4.619 4.340 0.000 0.000 0.241 33 R C -0.114 176.274 176.300 0.147 0.000 0.914 33 R CA -0.147 56.033 56.100 0.133 0.000 1.071 33 R CB 0.342 30.717 30.300 0.124 0.000 1.116 33 R HN 0.389 nan 8.270 nan 0.000 0.524 34 L N 1.893 123.241 121.223 0.208 0.000 2.280 34 L HA 0.428 4.768 4.340 0.000 0.000 0.287 34 L C -0.712 176.332 176.870 0.290 0.000 1.023 34 L CA -0.823 54.163 54.840 0.244 0.000 0.819 34 L CB 1.498 43.699 42.059 0.238 0.000 1.212 34 L HN -0.096 nan 8.230 nan 0.000 0.420 35 I N 5.865 126.550 120.570 0.192 0.000 2.354 35 I HA 0.361 4.531 4.170 0.000 0.000 0.286 35 I C -2.275 173.919 176.117 0.128 0.000 1.007 35 I CA -1.773 59.605 61.300 0.130 0.000 1.167 35 I CB 1.544 39.588 38.000 0.073 0.000 1.320 35 I HN 0.293 nan 8.210 nan 0.000 0.458 36 P HA 0.308 nan 4.420 nan 0.000 0.285 36 P C -1.039 176.282 177.300 0.034 0.000 1.259 36 P CA -0.392 62.765 63.100 0.096 0.000 0.794 36 P CB 1.129 32.879 31.700 0.082 0.000 0.940 37 V N 3.368 123.300 119.914 0.030 0.000 2.376 37 V HA 0.647 4.767 4.120 0.000 0.000 0.287 37 V C 0.828 176.918 176.094 -0.007 0.000 1.015 37 V CA 0.237 62.537 62.300 0.001 0.000 0.834 37 V CB 0.401 32.224 31.823 -0.001 0.000 1.001 37 V HN 0.994 nan 8.190 nan 0.000 0.428 38 G N 5.468 114.258 108.800 -0.017 0.000 2.539 38 G HA2 -0.223 3.737 3.960 0.000 0.000 0.256 38 G HA3 -0.223 3.737 3.960 0.000 0.000 0.256 38 G C -0.042 174.857 174.900 -0.002 0.000 1.233 38 G CA 0.548 45.638 45.100 -0.017 0.000 0.936 38 G HN 1.093 nan 8.290 nan 0.000 0.571 39 D N -0.782 119.619 120.400 0.000 0.000 2.582 39 D HA 0.195 4.835 4.640 0.000 0.000 0.246 39 D C 0.812 177.123 176.300 0.019 0.000 1.334 39 D CA 0.547 54.558 54.000 0.017 0.000 0.805 39 D CB -0.807 40.002 40.800 0.013 0.000 1.087 39 D HN 0.830 nan 8.370 nan 0.000 0.499 40 N N -0.790 117.912 118.700 0.003 0.000 2.160 40 N HA 0.086 4.826 4.740 0.000 0.000 0.226 40 N C -0.638 174.868 175.510 -0.006 0.000 1.256 40 N CA -0.402 52.644 53.050 -0.007 0.000 0.890 40 N CB 0.854 39.317 38.487 -0.039 0.000 1.116 40 N HN -0.154 nan 8.380 nan 0.000 0.517 41 T N 0.694 115.255 114.554 0.013 0.000 2.993 41 T HA 0.378 4.728 4.350 0.000 0.000 0.312 41 T C -1.259 173.483 174.700 0.070 0.000 1.115 41 T CA -0.469 61.646 62.100 0.025 0.000 1.027 41 T CB 2.854 71.712 68.868 -0.017 0.000 1.116 41 T HN -0.115 nan 8.240 nan 0.000 0.464 42 V N 2.750 122.723 119.914 0.098 0.000 2.577 42 V HA 0.512 4.632 4.120 0.000 0.000 0.303 42 V C -0.586 175.584 176.094 0.126 0.000 1.042 42 V CA -0.765 61.612 62.300 0.130 0.000 0.872 42 V CB 2.062 33.971 31.823 0.144 0.000 0.998 42 V HN 0.772 nan 8.190 nan 0.000 0.423 43 V N 3.977 123.964 119.914 0.122 0.000 2.347 43 V HA 0.665 4.785 4.120 0.000 0.000 0.280 43 V C 0.782 176.941 176.094 0.109 0.000 1.021 43 V CA -0.304 62.063 62.300 0.112 0.000 0.847 43 V CB 1.538 33.414 31.823 0.090 0.000 0.990 43 V HN 0.941 nan 8.190 nan 0.000 0.444 44 G N 5.474 114.336 108.800 0.102 0.000 2.332 44 G HA2 0.726 4.686 3.960 0.000 0.000 0.310 44 G HA3 0.726 4.686 3.960 0.000 0.000 0.310 44 G C -0.753 174.190 174.900 0.072 0.000 1.123 44 G CA -0.414 44.743 45.100 0.095 0.000 0.873 44 G HN 0.617 nan 8.290 nan 0.000 0.460 45 I N 1.677 122.293 120.570 0.076 0.000 2.545 45 I HA 0.435 4.605 4.170 0.000 0.000 0.292 45 I C 0.171 176.337 176.117 0.081 0.000 1.040 45 I CA -0.765 60.571 61.300 0.060 0.000 1.068 45 I CB 2.406 40.441 38.000 0.058 0.000 1.251 45 I HN 0.586 nan 8.210 nan 0.000 0.424 46 S N 3.455 119.201 115.700 0.077 0.000 2.638 46 S HA 1.010 5.480 4.470 0.000 0.000 0.302 46 S C -0.060 174.617 174.600 0.127 0.000 1.096 46 S CA -0.091 58.176 58.200 0.111 0.000 0.953 46 S CB 2.271 65.545 63.200 0.123 0.000 1.107 46 S HN 1.340 nan 8.310 nan 0.000 0.503 47 G N 0.953 109.853 108.800 0.167 0.000 2.451 47 G HA2 -0.055 3.905 3.960 0.000 0.000 0.208 47 G HA3 -0.055 3.905 3.960 0.000 0.000 0.208 47 G C -0.880 174.142 174.900 0.203 0.000 1.248 47 G CA -0.175 45.060 45.100 0.225 0.000 0.989 47 G HN 1.114 nan 8.290 nan 0.000 0.559 48 D N 0.703 121.246 120.400 0.238 0.000 2.451 48 D HA 0.277 4.917 4.640 0.000 0.000 0.254 48 D C 1.988 178.374 176.300 0.142 0.000 1.204 48 D CA -0.163 53.937 54.000 0.167 0.000 0.896 48 D CB 0.231 41.136 40.800 0.175 0.000 1.136 48 D HN 0.368 nan 8.370 nan 0.000 0.499 49 I N 2.849 123.496 120.570 0.129 0.000 2.315 49 I HA -0.216 3.954 4.170 0.000 0.000 0.248 49 I C 2.394 178.563 176.117 0.088 0.000 1.117 49 I CA 0.993 62.359 61.300 0.110 0.000 1.404 49 I CB -1.465 36.603 38.000 0.115 0.000 1.071 49 I HN 0.552 nan 8.210 nan 0.000 0.419 50 S N 0.526 116.277 115.700 0.085 0.000 2.399 50 S HA -0.189 4.281 4.470 0.000 0.000 0.231 50 S C 1.610 176.265 174.600 0.092 0.000 1.022 50 S CA 1.348 59.590 58.200 0.070 0.000 0.983 50 S CB -0.325 62.909 63.200 0.057 0.000 0.803 50 S HN 0.344 nan 8.310 nan 0.000 0.480 51 D N 1.068 121.531 120.400 0.104 0.000 2.183 51 D HA 0.018 4.658 4.640 0.000 0.000 0.203 51 D C 1.859 178.248 176.300 0.147 0.000 0.969 51 D CA 1.070 55.145 54.000 0.126 0.000 0.842 51 D CB -0.382 40.495 40.800 0.128 0.000 0.957 51 D HN 0.502 nan 8.370 nan 0.000 0.484 52 M N 0.365 120.034 119.600 0.116 0.000 2.086 52 M HA -0.216 4.264 4.480 0.000 0.000 0.261 52 M C 1.831 178.181 176.300 0.083 0.000 1.067 52 M CA 1.499 56.856 55.300 0.094 0.000 1.116 52 M CB 0.016 32.668 32.600 0.087 0.000 1.348 52 M HN -0.096 nan 8.290 nan 0.000 0.407 53 Q N -1.204 118.645 119.800 0.081 0.000 2.170 53 Q HA -0.268 4.072 4.340 0.000 0.000 0.203 53 Q C 1.915 177.960 176.000 0.075 0.000 0.976 53 Q CA 1.954 57.792 55.803 0.060 0.000 0.858 53 Q CB -0.476 28.288 28.738 0.044 0.000 0.907 53 Q HN 0.716 nan 8.270 nan 0.000 0.433 54 H N 0.688 119.771 119.070 0.022 0.000 2.357 54 H HA -0.034 4.522 4.556 -0.000 0.000 0.301 54 H C 1.730 177.074 175.328 0.027 0.000 1.082 54 H CA 1.485 57.547 56.048 0.023 0.000 1.342 54 H CB -0.033 29.743 29.762 0.024 0.000 1.389 54 H HN 0.138 nan 8.280 nan 0.000 0.511 55 I N 0.202 120.770 120.570 -0.004 0.000 2.493 55 I HA -0.163 4.007 4.170 0.000 0.000 0.254 55 I C 2.343 178.433 176.117 -0.045 0.000 1.160 55 I CA 1.123 62.395 61.300 -0.047 0.000 1.445 55 I CB -0.255 37.761 38.000 0.027 0.000 1.086 55 I HN 0.438 nan 8.210 nan 0.000 0.433 56 E N 0.852 121.038 120.200 -0.024 0.000 2.072 56 E HA -0.245 4.105 4.350 0.000 0.000 0.191 56 E C 2.329 178.902 176.600 -0.045 0.000 0.985 56 E CA 0.950 57.339 56.400 -0.017 0.000 0.801 56 E CB 0.053 29.751 29.700 -0.003 0.000 0.750 56 E HN 0.321 nan 8.360 nan 0.000 0.452 57 R N 0.459 120.913 120.500 -0.077 0.000 2.075 57 R HA -0.109 4.231 4.340 0.000 0.000 0.232 57 R C 2.476 178.716 176.300 -0.099 0.000 1.126 57 R CA 0.890 56.938 56.100 -0.086 0.000 0.963 57 R CB -0.161 30.081 30.300 -0.096 0.000 0.858 57 R HN 0.163 nan 8.270 nan 0.000 0.435 58 L N 0.636 121.774 121.223 -0.141 0.000 2.042 58 L HA -0.244 4.096 4.340 0.000 0.000 0.210 58 L C 2.422 179.285 176.870 -0.010 0.000 1.076 58 L CA 1.307 56.113 54.840 -0.057 0.000 0.749 58 L CB -0.457 41.596 42.059 -0.009 0.000 0.893 58 L HN 0.299 nan 8.230 nan 0.000 0.432 59 L N -0.451 120.769 121.223 -0.006 0.000 2.027 59 L HA -0.219 4.121 4.340 0.000 0.000 0.206 59 L C 2.648 179.482 176.870 -0.060 0.000 1.074 59 L CA 1.439 56.271 54.840 -0.013 0.000 0.745 59 L CB -0.428 41.635 42.059 0.008 0.000 0.898 59 L HN 0.203 nan 8.230 nan 0.000 0.433 60 K N -0.261 120.103 120.400 -0.060 0.000 2.097 60 K HA -0.158 4.162 4.320 0.000 0.000 0.205 60 K C 1.668 178.208 176.600 -0.100 0.000 1.050 60 K CA 1.324 57.567 56.287 -0.073 0.000 0.938 60 K CB -0.141 32.323 32.500 -0.060 0.000 0.718 60 K HN 0.242 nan 8.250 nan 0.000 0.442 61 D N 1.159 121.499 120.400 -0.100 0.000 2.178 61 D HA -0.140 4.500 4.640 0.000 0.000 0.201 61 D C 1.793 177.986 176.300 -0.178 0.000 0.980 61 D CA 0.662 54.590 54.000 -0.120 0.000 0.842 61 D CB -0.082 40.667 40.800 -0.086 0.000 0.948 61 D HN 0.093 nan 8.370 nan 0.000 0.472 62 L N 0.421 121.527 121.223 -0.195 0.000 2.017 62 L HA -0.159 4.181 4.340 0.000 0.000 0.208 62 L C 2.253 178.994 176.870 -0.216 0.000 1.073 62 L CA 0.933 55.616 54.840 -0.262 0.000 0.745 62 L CB -0.130 41.742 42.059 -0.311 0.000 0.894 62 L HN -0.052 nan 8.230 nan 0.000 0.432 63 V N -0.447 119.366 119.914 -0.168 0.000 2.407 63 V HA -0.297 3.823 4.120 0.000 0.000 0.248 63 V C 2.528 178.501 176.094 -0.202 0.000 1.055 63 V CA 2.289 64.501 62.300 -0.148 0.000 1.049 63 V CB -0.624 31.135 31.823 -0.106 0.000 0.662 63 V HN 0.515 nan 8.190 nan 0.000 0.455 64 T N -0.767 113.638 114.554 -0.249 0.000 2.737 64 T HA -0.201 4.149 4.350 0.000 0.000 0.265 64 T C 1.909 176.182 174.700 -0.712 0.000 1.038 64 T CA 1.706 63.577 62.100 -0.380 0.000 1.144 64 T CB -0.163 68.518 68.868 -0.312 0.000 0.866 64 T HN 0.466 nan 8.240 nan 0.000 0.434 65 E N 1.471 121.320 120.200 -0.585 0.000 2.077 65 E HA -0.138 4.212 4.350 0.000 0.000 0.193 65 E C 2.028 178.414 176.600 -0.357 0.000 0.989 65 E CA 1.151 57.212 56.400 -0.564 0.000 0.800 65 E CB -0.332 29.215 29.700 -0.254 0.000 0.746 65 E HN 0.409 nan 8.360 nan 0.000 0.452 66 N N -0.554 117.995 118.700 -0.252 0.000 2.364 66 N HA -0.123 4.617 4.740 0.000 0.000 0.183 66 N C 1.306 176.751 175.510 -0.107 0.000 1.022 66 N CA 1.290 54.253 53.050 -0.144 0.000 0.883 66 N CB -0.147 38.273 38.487 -0.113 0.000 0.965 66 N HN 0.220 nan 8.380 nan 0.000 0.438 67 A N -0.861 121.859 122.820 -0.167 0.000 2.067 67 A HA -0.001 4.319 4.320 0.000 0.000 0.217 67 A C 0.606 178.216 177.584 0.043 0.000 1.156 67 A CA 0.263 52.254 52.037 -0.077 0.000 0.683 67 A CB -0.697 18.244 19.000 -0.099 0.000 0.808 67 A HN 0.379 nan 8.150 nan 0.000 0.455 68 Y N 0.956 121.239 120.300 -0.029 0.000 2.711 68 Y HA 0.010 4.560 4.550 0.000 0.000 0.359 68 Y C 1.040 176.925 175.900 -0.024 0.000 1.199 68 Y CA -0.661 57.423 58.100 -0.026 0.000 1.275 68 Y CB -1.866 36.576 38.460 -0.030 0.000 1.235 68 Y HN 0.278 nan 8.280 nan 0.000 0.472 69 L N -0.904 120.326 121.223 0.010 0.000 4.571 69 L HA -0.335 4.005 4.340 0.000 0.000 0.543 69 L C 1.156 178.031 176.870 0.010 0.000 0.906 69 L CA 0.561 55.407 54.840 0.010 0.000 0.931 69 L CB -1.521 40.545 42.059 0.012 0.000 1.866 69 L HN 0.388 nan 8.230 nan 0.000 1.040 70 A N -0.300 122.523 122.820 0.006 0.000 2.569 70 A HA 0.360 4.680 4.320 0.000 0.000 0.288 70 A C 0.983 178.565 177.584 -0.002 0.000 1.326 70 A CA 1.208 53.244 52.037 -0.001 0.000 0.978 70 A CB -0.195 18.800 19.000 -0.008 0.000 1.054 70 A HN 0.665 nan 8.150 nan 0.000 0.558 71 A N 2.364 125.218 122.820 0.057 0.000 1.868 71 A HA 0.678 4.998 4.320 0.000 0.000 0.132 71 A C 1.267 178.898 177.584 0.080 0.000 1.440 71 A CA 0.867 52.927 52.037 0.038 0.000 2.235 71 A CB -1.064 17.940 19.000 0.006 0.000 2.253 71 A HN 2.329 nan 8.150 nan 0.000 1.206 75 E N 2.722 122.706 120.200 -0.361 0.000 2.248 75 E HA 0.335 4.685 4.350 0.000 0.000 0.272 75 E C -1.900 174.388 176.600 -0.520 0.000 1.008 75 E CA -1.829 54.184 56.400 -0.645 0.000 0.856 75 E CB 1.892 30.800 29.700 -1.319 0.000 1.120 75 E HN 0.236 nan 8.360 nan 0.000 0.397 76 P HA -0.195 nan 4.420 nan 0.000 0.216 76 P C 1.408 178.193 177.300 -0.858 0.000 1.153 76 P CA 1.920 64.681 63.100 -0.565 0.000 0.858 76 P CB 0.196 31.557 31.700 -0.565 0.000 0.789 77 S N -2.134 112.967 115.700 -0.999 0.000 2.400 77 S HA -0.232 4.238 4.470 0.000 0.000 0.232 77 S C 1.816 176.368 174.600 -0.079 0.000 1.025 77 S CA 1.243 59.049 58.200 -0.658 0.000 0.993 77 S CB -1.685 61.353 63.200 -0.271 0.000 0.808 77 S HN 0.057 nan 8.310 nan 0.000 0.478 78 Y N 1.772 122.000 120.300 -0.121 0.000 2.220 78 Y HA 0.229 4.780 4.550 0.000 0.000 0.291 78 Y C 2.370 178.279 175.900 0.016 0.000 1.129 78 Y CA -0.492 57.592 58.100 -0.028 0.000 1.161 78 Y CB -1.065 37.364 38.460 -0.052 0.000 0.997 78 Y HN 0.257 nan 8.280 nan 0.000 0.522 79 I N -1.105 119.538 120.570 0.122 0.000 2.208 79 I HA -0.336 3.834 4.170 0.000 0.000 0.245 79 I C 2.335 178.544 176.117 0.155 0.000 1.097 79 I CA 1.661 63.028 61.300 0.112 0.000 1.363 79 I CB -0.536 37.483 38.000 0.031 0.000 1.051 79 I HN 0.097 nan 8.210 nan 0.000 0.413 80 F N 2.087 122.040 119.950 0.005 0.000 2.060 80 F HA -0.250 4.277 4.527 -0.000 0.000 0.295 80 F C 2.510 178.376 175.800 0.109 0.000 1.120 80 F CA 1.987 60.036 58.000 0.082 0.000 1.205 80 F CB -0.236 38.878 39.000 0.190 0.000 0.986 80 F HN -0.079 nan 8.300 nan 0.000 0.470 81 E N -0.416 119.957 120.200 0.289 0.000 2.097 81 E HA -0.308 4.042 4.350 0.000 0.000 0.196 81 E C 2.028 178.648 176.600 0.033 0.000 1.000 81 E CA 1.895 58.400 56.400 0.175 0.000 0.804 81 E CB -0.837 29.011 29.700 0.246 0.000 0.740 81 E HN 0.633 nan 8.360 nan 0.000 0.454 82 Y N 0.547 120.827 120.300 -0.034 0.000 2.070 82 Y HA -0.200 4.350 4.550 -0.000 0.000 0.280 82 Y C 1.919 177.753 175.900 -0.109 0.000 1.148 82 Y CA 1.974 60.043 58.100 -0.052 0.000 1.125 82 Y CB -0.582 37.858 38.460 -0.032 0.000 0.975 82 Y HN 0.041 nan 8.280 nan 0.000 0.492 83 L N -0.060 120.993 121.223 -0.285 0.000 2.042 83 L HA -0.266 4.074 4.340 0.000 0.000 0.210 83 L C 2.804 179.413 176.870 -0.434 0.000 1.076 83 L CA 1.298 55.891 54.840 -0.412 0.000 0.749 83 L CB -1.169 40.727 42.059 -0.272 0.000 0.893 83 L HN 0.398 nan 8.230 nan 0.000 0.432 84 A N -0.399 122.099 122.820 -0.536 0.000 1.908 84 A HA -0.222 4.098 4.320 0.000 0.000 0.218 84 A C 2.368 179.828 177.584 -0.206 0.000 1.181 84 A CA 2.439 54.209 52.037 -0.445 0.000 0.627 84 A CB -0.947 17.748 19.000 -0.508 0.000 0.818 84 A HN 0.390 nan 8.150 nan 0.000 0.445 85 T N -0.292 114.152 114.554 -0.183 0.000 2.652 85 T HA -0.145 4.205 4.350 0.000 0.000 0.267 85 T C 1.905 176.532 174.700 -0.121 0.000 1.039 85 T CA 1.760 63.805 62.100 -0.092 0.000 1.153 85 T CB -0.526 68.298 68.868 -0.074 0.000 0.863 85 T HN 0.158 nan 8.240 nan 0.000 0.428 86 V N 1.782 121.528 119.914 -0.279 0.000 2.332 86 V HA -0.200 3.920 4.120 0.000 0.000 0.248 86 V C 2.620 178.623 176.094 -0.151 0.000 1.055 86 V CA 1.442 63.592 62.300 -0.251 0.000 1.038 86 V CB -0.587 30.994 31.823 -0.404 0.000 0.651 86 V HN 0.430 nan 8.190 nan 0.000 0.450 87 M N -1.136 118.370 119.600 -0.157 0.000 2.080 87 M HA -0.201 4.279 4.480 0.000 0.000 0.260 87 M C 2.222 178.496 176.300 -0.043 0.000 1.068 87 M CA 1.902 57.138 55.300 -0.107 0.000 1.109 87 M CB -1.318 31.201 32.600 -0.134 0.000 1.342 87 M HN 0.493 nan 8.290 nan 0.000 0.405 88 Y N 0.958 121.185 120.300 -0.122 0.000 2.293 88 Y HA -0.228 4.322 4.550 -0.000 0.000 0.291 88 Y C 2.476 178.337 175.900 -0.065 0.000 1.137 88 Y CA 1.553 59.605 58.100 -0.081 0.000 1.202 88 Y CB 0.019 38.442 38.460 -0.062 0.000 0.990 88 Y HN 0.334 nan 8.280 nan 0.000 0.537 89 Q N -0.431 119.301 119.800 -0.112 0.000 2.079 89 Q HA -0.182 4.158 4.340 0.000 0.000 0.200 89 Q C 2.268 178.166 176.000 -0.171 0.000 0.974 89 Q CA 1.117 56.827 55.803 -0.156 0.000 0.840 89 Q CB -0.084 28.614 28.738 -0.068 0.000 0.898 89 Q HN 0.307 nan 8.270 nan 0.000 0.430 90 R N 1.140 121.563 120.500 -0.129 0.000 2.081 90 R HA -0.093 4.247 4.340 0.000 0.000 0.235 90 R C 1.028 177.252 176.300 -0.127 0.000 1.131 90 R CA 0.909 56.947 56.100 -0.104 0.000 0.960 90 R CB -0.624 29.631 30.300 -0.075 0.000 0.856 90 R HN 0.215 nan 8.270 nan 0.000 0.436 91 R N 1.562 121.958 120.500 -0.172 0.000 2.605 91 R HA 0.057 4.397 4.340 0.000 0.000 0.271 91 R C 0.197 176.369 176.300 -0.213 0.000 1.418 91 R CA 0.381 56.376 56.100 -0.175 0.000 1.102 91 R CB -0.101 30.096 30.300 -0.171 0.000 1.131 91 R HN -0.133 nan 8.270 nan 0.000 0.554 92 M N 2.262 121.826 119.600 -0.061 0.000 2.738 92 M HA 0.155 4.635 4.480 0.000 0.000 0.295 92 M C -0.261 176.038 176.300 -0.001 0.000 1.266 92 M CA 0.145 55.429 55.300 -0.028 0.000 0.985 92 M CB -0.842 31.749 32.600 -0.014 0.000 1.365 92 M HN 0.776 nan 8.290 nan 0.000 0.492 93 N N 1.765 120.458 118.700 -0.011 0.000 2.716 93 N HA 0.208 4.948 4.740 0.000 0.000 0.245 93 N C -2.941 172.574 175.510 0.008 0.000 1.495 93 N CA -0.950 52.109 53.050 0.014 0.000 0.759 93 N CB 2.050 40.534 38.487 -0.005 0.000 1.261 93 N HN -0.026 nan 8.380 nan 0.000 0.515 94 P HA 0.134 nan 4.420 nan 0.000 0.274 94 P C -0.433 176.899 177.300 0.054 0.000 1.237 94 P CA -0.315 62.780 63.100 -0.009 0.000 0.793 94 P CB 1.670 33.312 31.700 -0.096 0.000 0.977 95 L N 2.046 123.274 121.223 0.008 0.000 2.261 95 L HA 0.227 4.567 4.340 0.000 0.000 0.289 95 L C 0.929 177.839 176.870 0.067 0.000 1.059 95 L CA -0.462 54.410 54.840 0.054 0.000 0.816 95 L CB 0.275 42.349 42.059 0.024 0.000 1.191 95 L HN 0.473 nan 8.230 nan 0.000 0.431 96 W N 5.913 127.212 121.300 -0.002 0.000 1.371 96 W HA 0.109 4.769 4.660 -0.000 0.000 0.482 96 W C -0.585 175.944 176.519 0.017 0.000 0.640 96 W CA -0.108 57.243 57.345 0.010 0.000 2.164 96 W CB -0.085 29.385 29.460 0.018 0.000 1.613 96 W HN 0.658 nan 8.180 nan 0.000 0.212 97 N N 1.093 119.799 118.700 0.010 0.000 2.647 97 N HA 0.674 5.414 4.740 0.000 0.000 0.266 97 N C -1.350 174.106 175.510 -0.090 0.000 1.373 97 N CA -0.783 52.277 53.050 0.016 0.000 0.807 97 N CB 1.537 40.038 38.487 0.024 0.000 1.513 97 N HN -0.006 nan 8.380 nan 0.000 0.505 98 A N 0.694 123.465 122.820 -0.081 0.000 2.343 98 A HA 0.802 5.122 4.320 0.000 0.000 0.316 98 A C -1.097 176.339 177.584 -0.247 0.000 1.104 98 A CA -0.435 51.469 52.037 -0.222 0.000 0.768 98 A CB 0.274 19.252 19.000 -0.036 0.000 1.213 98 A HN 0.610 nan 8.150 nan 0.000 0.456 99 I N 2.223 122.526 120.570 -0.444 0.000 2.608 99 I HA 0.495 4.665 4.170 0.000 0.000 0.295 99 I C -0.892 175.099 176.117 -0.211 0.000 1.049 99 I CA -0.500 60.655 61.300 -0.241 0.000 1.063 99 I CB 2.249 40.149 38.000 -0.167 0.000 1.248 99 I HN 0.501 nan 8.210 nan 0.000 0.424 100 I N 5.536 126.104 120.570 -0.003 0.000 2.447 100 I HA 0.362 4.532 4.170 0.000 0.000 0.287 100 I C -0.802 175.417 176.117 0.169 0.000 1.023 100 I CA -0.857 60.511 61.300 0.113 0.000 1.083 100 I CB 2.195 40.278 38.000 0.139 0.000 1.245 100 I HN 0.148 nan 8.210 nan 0.000 0.434 101 V N 5.748 125.829 119.914 0.279 0.000 2.370 101 V HA 0.673 4.793 4.120 0.000 0.000 0.279 101 V C 0.282 176.575 176.094 0.331 0.000 1.029 101 V CA -0.367 62.131 62.300 0.331 0.000 0.870 101 V CB 1.302 33.446 31.823 0.534 0.000 0.984 101 V HN 0.809 nan 8.190 nan 0.000 0.451 102 A N 3.880 126.840 122.820 0.234 0.000 2.342 102 A HA 1.039 5.359 4.320 0.000 0.000 0.323 102 A C 0.175 177.863 177.584 0.174 0.000 1.125 102 A CA 0.108 52.266 52.037 0.201 0.000 0.785 102 A CB 1.820 20.896 19.000 0.127 0.000 1.221 102 A HN 1.348 nan 8.150 nan 0.000 0.463 103 G N -0.819 108.086 108.800 0.175 0.000 2.321 103 G HA2 0.531 4.491 3.960 0.000 0.000 0.296 103 G HA3 0.531 4.491 3.960 0.000 0.000 0.296 103 G C -1.915 173.032 174.900 0.079 0.000 1.287 103 G CA -0.139 45.018 45.100 0.095 0.000 0.846 103 G HN 1.254 nan 8.290 nan 0.000 0.508 104 V N 1.426 121.352 119.914 0.020 0.000 2.487 104 V HA 0.371 4.491 4.120 0.000 0.000 0.298 104 V C 0.706 176.779 176.094 -0.034 0.000 1.028 104 V CA -0.650 61.650 62.300 -0.001 0.000 0.860 104 V CB 1.491 33.304 31.823 -0.017 0.000 0.991 104 V HN 0.758 nan 8.190 nan 0.000 0.427 105 Q N 3.620 123.404 119.800 -0.027 0.000 1.941 105 Q HA -0.065 4.275 4.340 0.000 0.000 0.201 105 Q C 2.172 178.133 176.000 -0.064 0.000 0.982 105 Q CA 1.915 57.674 55.803 -0.073 0.000 0.839 105 Q CB -0.530 28.186 28.738 -0.036 0.000 0.904 105 Q HN 0.982 nan 8.270 nan 0.000 0.427 106 G N 1.382 110.169 108.800 -0.021 0.000 2.509 106 G HA2 -0.132 3.828 3.960 0.000 0.000 0.218 106 G HA3 -0.132 3.828 3.960 0.000 0.000 0.218 106 G C 0.052 174.935 174.900 -0.029 0.000 1.124 106 G CA 0.177 45.263 45.100 -0.023 0.000 0.776 106 G HN 0.225 nan 8.290 nan 0.000 0.547 107 D N 0.768 121.156 120.400 -0.021 0.000 2.472 107 D HA 0.238 4.878 4.640 0.000 0.000 0.237 107 D C 0.550 176.843 176.300 -0.012 0.000 1.141 107 D CA 0.389 54.378 54.000 -0.019 0.000 0.875 107 D CB 0.637 41.437 40.800 -0.000 0.000 1.192 107 D HN 0.202 nan 8.370 nan 0.000 0.450 108 Q N 0.729 120.505 119.800 -0.041 0.000 2.327 108 Q HA 0.440 4.780 4.340 0.000 0.000 0.254 108 Q C -0.729 175.281 176.000 0.016 0.000 0.952 108 Q CA -0.086 55.690 55.803 -0.044 0.000 0.884 108 Q CB 0.781 29.448 28.738 -0.119 0.000 1.224 108 Q HN 0.403 nan 8.270 nan 0.000 0.422 109 F N 2.688 122.582 119.950 -0.092 0.000 2.518 109 F HA 0.621 5.148 4.527 0.000 0.000 0.323 109 F C -1.819 173.934 175.800 -0.079 0.000 1.129 109 F CA -1.132 56.812 58.000 -0.093 0.000 0.920 109 F CB 1.072 40.018 39.000 -0.090 0.000 1.160 109 F HN 0.438 nan 8.300 nan 0.000 0.440 110 L N 7.003 127.838 121.223 -0.647 0.000 2.528 110 L HA 0.602 4.942 4.340 0.000 0.000 0.267 110 L C -1.377 175.140 176.870 -0.588 0.000 0.961 110 L CA -0.208 54.415 54.840 -0.363 0.000 0.866 110 L CB 1.582 43.538 42.059 -0.171 0.000 1.248 110 L HN 0.778 nan 8.230 nan 0.000 0.404 111 R N 2.834 123.081 120.500 -0.421 0.000 2.707 111 R HA 0.512 4.852 4.340 0.000 0.000 0.272 111 R C -2.069 174.238 176.300 0.012 0.000 1.011 111 R CA -0.716 55.113 56.100 -0.453 0.000 0.893 111 R CB 2.033 31.604 30.300 -1.215 0.000 1.233 111 R HN 0.617 nan 8.270 nan 0.000 0.464 112 Y N 2.220 122.435 120.300 -0.142 0.000 2.524 112 Y HA 0.726 5.276 4.550 -0.000 0.000 0.344 112 Y C -1.600 174.281 175.900 -0.032 0.000 1.012 112 Y CA -0.736 57.299 58.100 -0.108 0.000 1.068 112 Y CB 2.080 40.269 38.460 -0.451 0.000 1.249 112 Y HN 0.344 nan 8.280 nan 0.000 0.468 113 V N 5.941 125.604 119.914 -0.418 0.000 2.891 113 V HA 0.469 4.589 4.120 0.000 0.000 0.304 113 V C -1.886 173.852 176.094 -0.594 0.000 1.171 113 V CA -0.444 61.674 62.300 -0.303 0.000 0.943 113 V CB 1.772 33.444 31.823 -0.251 0.000 1.037 113 V HN 1.046 nan 8.190 nan 0.000 0.427 114 N N 4.585 123.110 118.700 -0.291 0.000 2.815 114 N HA 0.435 5.175 4.740 0.000 0.000 0.315 114 N C 0.938 176.356 175.510 -0.154 0.000 1.320 114 N CA -0.346 52.565 53.050 -0.233 0.000 0.846 114 N CB 0.722 39.207 38.487 -0.003 0.000 1.344 114 N HN 0.798 nan 8.380 nan 0.000 0.593 115 L N -2.378 118.729 121.223 -0.192 0.000 2.447 115 L HA 0.102 4.442 4.340 0.000 0.000 0.225 115 L C 0.736 177.499 176.870 -0.178 0.000 1.148 115 L CA 1.341 56.039 54.840 -0.237 0.000 0.808 115 L CB -0.460 41.320 42.059 -0.465 0.000 0.928 115 L HN 0.440 nan 8.230 nan 0.000 0.448 116 L N 0.357 121.520 121.223 -0.099 0.000 2.529 116 L HA 0.314 4.654 4.340 0.000 0.000 0.223 116 L C 1.655 178.587 176.870 0.103 0.000 1.113 116 L CA 0.566 55.393 54.840 -0.022 0.000 0.861 116 L CB -0.158 41.906 42.059 0.009 0.000 1.012 116 L HN 0.606 nan 8.230 nan 0.000 0.461 117 G N 0.178 109.027 108.800 0.081 0.000 2.176 117 G HA2 -0.244 3.716 3.960 0.000 0.000 0.253 117 G HA3 -0.244 3.716 3.960 0.000 0.000 0.253 117 G C 0.287 175.247 174.900 0.101 0.000 0.979 117 G CA 0.043 45.236 45.100 0.154 0.000 0.641 117 G HN 0.080 nan 8.290 nan 0.000 0.530 118 V N 1.756 121.741 119.914 0.118 0.000 2.715 118 V HA 0.596 4.716 4.120 0.000 0.000 0.299 118 V C 0.981 177.167 176.094 0.153 0.000 1.054 118 V CA 0.961 63.351 62.300 0.151 0.000 1.077 118 V CB 1.306 33.262 31.823 0.222 0.000 0.972 118 V HN 1.028 nan 8.190 nan 0.000 0.484 119 T N 2.420 117.069 114.554 0.159 0.000 2.909 119 T HA 0.833 5.183 4.350 0.000 0.000 0.299 119 T C -1.132 173.649 174.700 0.136 0.000 1.073 119 T CA -0.654 61.523 62.100 0.128 0.000 0.999 119 T CB 2.073 71.127 68.868 0.311 0.000 1.098 119 T HN 0.904 nan 8.240 nan 0.000 0.477 120 Y N -1.692 118.688 120.300 0.132 0.000 2.702 120 Y HA 0.779 5.329 4.550 0.000 0.000 0.336 120 Y C -1.090 174.758 175.900 -0.086 0.000 1.203 120 Y CA -1.296 56.794 58.100 -0.017 0.000 1.072 120 Y CB 0.623 39.048 38.460 -0.060 0.000 1.327 120 Y HN 0.758 nan 8.280 nan 0.000 0.456 121 S N 0.704 116.462 115.700 0.097 0.000 2.570 121 S HA 0.869 5.339 4.470 0.000 0.000 0.286 121 S C -1.192 173.401 174.600 -0.012 0.000 1.099 121 S CA -0.632 57.541 58.200 -0.045 0.000 0.913 121 S CB 1.942 65.018 63.200 -0.206 0.000 1.085 121 S HN 0.874 nan 8.310 nan 0.000 0.480 122 S N 0.331 116.007 115.700 -0.040 0.000 2.587 122 S HA 0.514 4.984 4.470 0.000 0.000 0.269 122 S C -2.551 172.018 174.600 -0.053 0.000 1.154 122 S CA -1.047 57.127 58.200 -0.045 0.000 0.824 122 S CB 1.033 64.212 63.200 -0.034 0.000 1.118 122 S HN 0.322 nan 8.310 nan 0.000 0.462 123 P HA 0.054 nan 4.420 nan 0.000 0.222 123 P C 0.191 177.479 177.300 -0.020 0.000 1.147 123 P CA 1.153 64.230 63.100 -0.039 0.000 0.790 123 P CB -0.020 31.662 31.700 -0.030 0.000 0.780 124 T N -3.076 111.469 114.554 -0.014 0.000 2.900 124 T HA 0.708 5.058 4.350 0.000 0.000 0.295 124 T C -0.979 173.729 174.700 0.013 0.000 1.044 124 T CA -0.841 61.261 62.100 0.003 0.000 0.995 124 T CB 1.431 70.300 68.868 0.002 0.000 1.072 124 T HN -0.215 nan 8.240 nan 0.000 0.473 125 L N 1.107 122.353 121.223 0.040 0.000 2.472 125 L HA 0.844 5.184 4.340 0.000 0.000 0.260 125 L C -0.749 176.177 176.870 0.094 0.000 0.963 125 L CA -1.109 53.778 54.840 0.079 0.000 0.829 125 L CB 2.233 44.365 42.059 0.123 0.000 1.348 125 L HN 1.151 nan 8.230 nan 0.000 0.408 126 A N 0.781 123.661 122.820 0.101 0.000 2.574 126 A HA 0.820 5.140 4.320 0.000 0.000 0.297 126 A C -0.633 177.039 177.584 0.147 0.000 1.062 126 A CA -0.434 51.668 52.037 0.108 0.000 0.686 126 A CB 2.043 21.074 19.000 0.052 0.000 1.285 126 A HN 0.617 nan 8.150 nan 0.000 0.403 127 T N -0.656 114.011 114.554 0.189 0.000 2.945 127 T HA 0.732 5.082 4.350 0.000 0.000 0.286 127 T C 1.049 175.837 174.700 0.147 0.000 1.025 127 T CA 0.637 62.878 62.100 0.235 0.000 1.039 127 T CB 1.167 70.185 68.868 0.250 0.000 1.068 127 T HN 2.669 nan 8.240 nan 0.000 0.497 128 G N 1.523 110.403 108.800 0.134 0.000 2.634 128 G HA2 -0.346 3.614 3.960 0.000 0.000 0.309 128 G HA3 -0.346 3.614 3.960 0.000 0.000 0.309 128 G C 0.505 175.457 174.900 0.086 0.000 1.265 128 G CA 0.784 45.966 45.100 0.136 0.000 0.998 128 G HN 0.812 nan 8.290 nan 0.000 0.551 129 F N 2.534 122.558 119.950 0.124 0.000 2.192 129 F HA 0.015 4.542 4.527 -0.000 0.000 0.301 129 F C 2.905 178.761 175.800 0.094 0.000 1.079 129 F CA 2.680 60.777 58.000 0.162 0.000 1.303 129 F CB -0.481 38.600 39.000 0.135 0.000 1.024 129 F HN 0.501 nan 8.300 nan 0.000 0.494 130 G N -1.105 107.826 108.800 0.218 0.000 2.471 130 G HA2 -0.142 3.818 3.960 0.000 0.000 0.219 130 G HA3 -0.142 3.818 3.960 0.000 0.000 0.219 130 G C 1.805 176.714 174.900 0.015 0.000 1.125 130 G CA 0.624 45.797 45.100 0.122 0.000 0.775 130 G HN 0.485 nan 8.290 nan 0.000 0.548 131 A N 0.515 123.271 122.820 -0.106 0.000 1.930 131 A HA 0.015 4.335 4.320 0.000 0.000 0.217 131 A C 2.030 179.460 177.584 -0.257 0.000 1.175 131 A CA 1.690 53.590 52.037 -0.228 0.000 0.627 131 A CB -0.510 18.264 19.000 -0.376 0.000 0.815 131 A HN 0.532 nan 8.150 nan 0.000 0.443 132 H N -1.779 117.260 119.070 -0.052 0.000 2.415 132 H HA 0.207 4.763 4.556 0.000 0.000 0.297 132 H C 1.967 177.284 175.328 -0.019 0.000 1.048 132 H CA 1.502 57.504 56.048 -0.077 0.000 1.365 132 H CB 0.024 29.673 29.762 -0.188 0.000 1.421 132 H HN 0.384 nan 8.280 nan 0.000 0.533 133 M N -0.833 118.852 119.600 0.142 0.000 2.653 133 M HA 0.226 4.706 4.480 0.000 0.000 0.259 133 M C 2.266 178.616 176.300 0.083 0.000 1.244 133 M CA 0.527 55.906 55.300 0.132 0.000 1.163 133 M CB 0.600 33.324 32.600 0.207 0.000 1.309 133 M HN 0.297 nan 8.290 nan 0.000 0.509 134 A N 0.987 123.848 122.820 0.068 0.000 1.874 134 A HA -0.082 4.238 4.320 0.000 0.000 0.214 134 A C 1.803 179.398 177.584 0.019 0.000 1.189 134 A CA 1.325 53.384 52.037 0.038 0.000 0.615 134 A CB -0.656 18.364 19.000 0.034 0.000 0.830 134 A HN 0.382 nan 8.150 nan 0.000 0.443 135 N N 0.334 119.038 118.700 0.005 0.000 2.061 135 N HA -0.136 4.604 4.740 0.000 0.000 0.193 135 N C -0.720 174.786 175.510 -0.006 0.000 1.030 135 N CA 2.019 55.063 53.050 -0.010 0.000 0.856 135 N CB -1.678 36.787 38.487 -0.037 0.000 1.023 135 N HN 0.280 nan 8.380 nan 0.000 0.424 136 P HA -0.108 nan 4.420 nan 0.000 0.216 136 P C 1.660 178.963 177.300 0.005 0.000 1.150 136 P CA 0.974 64.076 63.100 0.003 0.000 0.843 136 P CB 0.006 31.715 31.700 0.014 0.000 0.787 137 L N -1.718 119.511 121.223 0.011 0.000 2.007 137 L HA -0.107 4.233 4.340 0.000 0.000 0.205 137 L C 2.486 179.360 176.870 0.005 0.000 1.073 137 L CA 1.237 56.082 54.840 0.010 0.000 0.744 137 L CB -1.140 40.928 42.059 0.014 0.000 0.898 137 L HN -0.089 nan 8.230 nan 0.000 0.435 138 L N -0.393 120.834 121.223 0.006 0.000 2.127 138 L HA -0.212 4.128 4.340 0.000 0.000 0.211 138 L C 2.695 179.567 176.870 0.003 0.000 1.089 138 L CA 1.262 56.106 54.840 0.007 0.000 0.757 138 L CB -0.610 41.455 42.059 0.010 0.000 0.899 138 L HN 0.245 nan 8.230 nan 0.000 0.434 139 R N 0.161 120.659 120.500 -0.003 0.000 2.237 139 R HA -0.124 4.216 4.340 0.000 0.000 0.219 139 R C 2.115 178.411 176.300 -0.006 0.000 1.080 139 R CA 0.775 56.870 56.100 -0.009 0.000 0.995 139 R CB -0.103 30.186 30.300 -0.017 0.000 0.875 139 R HN 0.321 nan 8.270 nan 0.000 0.462 140 K N 0.049 120.447 120.400 -0.003 0.000 2.288 140 K HA 0.008 4.328 4.320 0.000 0.000 0.201 140 K C 0.602 177.202 176.600 0.000 0.000 1.048 140 K CA 0.428 56.714 56.287 -0.003 0.000 0.956 140 K CB 0.340 32.840 32.500 -0.001 0.000 0.746 140 K HN -0.062 nan 8.250 nan 0.000 0.461 145 K N 0.859 121.276 120.400 0.028 0.000 2.404 145 K HA 0.219 4.539 4.320 0.000 0.000 0.194 145 K C -0.011 176.612 176.600 0.038 0.000 1.023 145 K CA 0.611 56.915 56.287 0.028 0.000 1.094 145 K CB 0.477 32.987 32.500 0.017 0.000 0.841 145 K HN 0.159 nan 8.250 nan 0.000 0.523 146 T N 2.012 116.602 114.554 0.061 0.000 2.767 146 T HA 0.139 4.489 4.350 0.000 0.000 0.284 146 T C 0.226 174.991 174.700 0.108 0.000 0.973 146 T CA -0.639 61.507 62.100 0.076 0.000 0.996 146 T CB 1.504 70.429 68.868 0.095 0.000 0.927 146 T HN 0.201 nan 8.240 nan 0.000 0.456 147 T N -0.394 114.186 114.554 0.043 0.000 2.881 147 T HA 0.362 4.712 4.350 0.000 0.000 0.278 147 T C 1.678 176.281 174.700 -0.163 0.000 0.982 147 T CA -0.889 61.211 62.100 0.000 0.000 0.989 147 T CB 0.710 69.565 68.868 -0.020 0.000 1.058 147 T HN 0.180 nan 8.240 nan 0.000 0.529 148 V N 1.286 120.983 119.914 -0.361 0.000 2.332 148 V HA -0.183 3.937 4.120 0.000 0.000 0.248 148 V C 2.869 178.758 176.094 -0.341 0.000 1.055 148 V CA 1.756 63.638 62.300 -0.697 0.000 1.038 148 V CB -1.381 30.095 31.823 -0.579 0.000 0.651 148 V HN 0.781 nan 8.190 nan 0.000 0.450 149 Q N 0.288 119.975 119.800 -0.189 0.000 2.002 149 Q HA -0.144 4.196 4.340 0.000 0.000 0.204 149 Q C 2.322 178.269 176.000 -0.088 0.000 0.988 149 Q CA 2.098 57.835 55.803 -0.111 0.000 0.843 149 Q CB -0.986 27.712 28.738 -0.067 0.000 0.908 149 Q HN 0.497 nan 8.270 nan 0.000 0.420 150 V N 0.902 120.773 119.914 -0.072 0.000 2.231 150 V HA -0.353 3.767 4.120 0.000 0.000 0.248 150 V C 2.190 178.258 176.094 -0.044 0.000 1.054 150 V CA 2.036 64.311 62.300 -0.041 0.000 1.015 150 V CB -1.329 30.482 31.823 -0.021 0.000 0.638 150 V HN 0.495 nan 8.190 nan 0.000 0.444 151 A N -0.589 122.193 122.820 -0.063 0.000 1.892 151 A HA -0.331 3.989 4.320 0.000 0.000 0.218 151 A C 2.301 179.857 177.584 -0.047 0.000 1.188 151 A CA 2.306 54.319 52.037 -0.039 0.000 0.631 151 A CB -0.678 18.304 19.000 -0.031 0.000 0.822 151 A HN 0.659 nan 8.150 nan 0.000 0.447 152 E N -0.580 119.563 120.200 -0.095 0.000 2.153 152 E HA -0.246 4.104 4.350 0.000 0.000 0.194 152 E C 2.020 178.607 176.600 -0.021 0.000 0.988 152 E CA 1.326 57.693 56.400 -0.056 0.000 0.811 152 E CB -0.122 29.532 29.700 -0.077 0.000 0.746 152 E HN 0.782 nan 8.360 nan 0.000 0.466 153 E N -0.258 119.926 120.200 -0.027 0.000 2.072 153 E HA -0.172 4.178 4.350 0.000 0.000 0.191 153 E C 1.937 178.533 176.600 -0.007 0.000 0.985 153 E CA 0.875 57.268 56.400 -0.011 0.000 0.801 153 E CB -0.110 29.582 29.700 -0.013 0.000 0.750 153 E HN 0.323 nan 8.360 nan 0.000 0.452 154 A N 1.060 123.874 122.820 -0.010 0.000 1.902 154 A HA -0.167 4.153 4.320 0.000 0.000 0.217 154 A C 2.150 179.728 177.584 -0.011 0.000 1.181 154 A CA 1.221 53.255 52.037 -0.006 0.000 0.623 154 A CB -0.572 18.429 19.000 0.001 0.000 0.818 154 A HN 0.334 nan 8.150 nan 0.000 0.443 155 I N -0.638 119.926 120.570 -0.010 0.000 2.315 155 I HA -0.178 3.992 4.170 0.000 0.000 0.248 155 I C 2.276 178.359 176.117 -0.057 0.000 1.117 155 I CA 0.872 62.158 61.300 -0.022 0.000 1.404 155 I CB -0.107 37.893 38.000 0.000 0.000 1.071 155 I HN 0.151 nan 8.210 nan 0.000 0.419 156 V N 1.098 120.999 119.914 -0.022 0.000 2.515 156 V HA -0.289 3.831 4.120 0.000 0.000 0.250 156 V C 2.210 178.261 176.094 -0.072 0.000 1.058 156 V CA 2.082 64.370 62.300 -0.018 0.000 1.064 156 V CB -0.905 30.962 31.823 0.074 0.000 0.675 156 V HN 0.561 nan 8.190 nan 0.000 0.461 157 N N 0.490 119.163 118.700 -0.045 0.000 2.171 157 N HA -0.147 4.593 4.740 0.000 0.000 0.184 157 N C 1.919 177.388 175.510 -0.068 0.000 1.021 157 N CA 1.409 54.432 53.050 -0.044 0.000 0.854 157 N CB 0.023 38.502 38.487 -0.014 0.000 0.994 157 N HN 0.433 nan 8.380 nan 0.000 0.426 158 A N 1.561 124.343 122.820 -0.064 0.000 1.933 158 A HA -0.117 4.203 4.320 0.000 0.000 0.218 158 A C 2.246 179.765 177.584 -0.109 0.000 1.175 158 A CA 1.167 53.171 52.037 -0.056 0.000 0.628 158 A CB -0.407 18.570 19.000 -0.038 0.000 0.814 158 A HN 0.313 nan 8.150 nan 0.000 0.444 159 M N -0.845 118.627 119.600 -0.214 0.000 2.159 159 M HA -0.110 4.370 4.480 0.000 0.000 0.263 159 M C 2.183 178.324 176.300 -0.264 0.000 1.063 159 M CA 1.745 56.834 55.300 -0.352 0.000 1.110 159 M CB -1.191 30.919 32.600 -0.816 0.000 1.374 159 M HN 0.618 nan 8.290 nan 0.000 0.411 160 R N 0.258 120.618 120.500 -0.232 0.000 2.066 160 R HA -0.089 4.251 4.340 0.000 0.000 0.232 160 R C 2.087 178.160 176.300 -0.380 0.000 1.131 160 R CA 1.346 57.278 56.100 -0.280 0.000 0.955 160 R CB -0.182 29.956 30.300 -0.269 0.000 0.851 160 R HN 0.163 nan 8.270 nan 0.000 0.432 161 V N 1.808 121.605 119.914 -0.196 0.000 2.324 161 V HA -0.284 3.836 4.120 0.000 0.000 0.250 161 V C 2.392 178.509 176.094 0.040 0.000 1.060 161 V CA 1.873 64.170 62.300 -0.004 0.000 1.042 161 V CB -0.435 31.432 31.823 0.073 0.000 0.650 161 V HN 0.374 nan 8.190 nan 0.000 0.450 162 L N -1.490 119.738 121.223 0.009 0.000 2.191 162 L HA -0.193 4.147 4.340 0.000 0.000 0.212 162 L C 2.444 179.335 176.870 0.035 0.000 1.103 162 L CA 1.576 56.437 54.840 0.034 0.000 0.769 162 L CB -0.628 41.444 42.059 0.023 0.000 0.908 162 L HN 0.411 nan 8.230 nan 0.000 0.438 163 Y N -0.741 119.487 120.300 -0.121 0.000 2.373 163 Y HA -0.202 4.348 4.550 -0.000 0.000 0.293 163 Y C 2.254 178.184 175.900 0.050 0.000 1.129 163 Y CA 0.902 58.960 58.100 -0.071 0.000 1.226 163 Y CB -0.145 38.248 38.460 -0.112 0.000 1.000 163 Y HN 0.051 nan 8.280 nan 0.000 0.549 164 Y N 0.176 120.452 120.300 -0.041 0.000 2.184 164 Y HA -0.075 4.475 4.550 0.000 0.000 0.290 164 Y C 2.083 177.922 175.900 -0.103 0.000 1.129 164 Y CA 1.426 59.459 58.100 -0.110 0.000 1.144 164 Y CB -0.181 38.223 38.460 -0.092 0.000 0.995 164 Y HN 0.001 nan 8.280 nan 0.000 0.513 165 R N -0.569 119.988 120.500 0.095 0.000 2.404 165 R HA 0.124 4.464 4.340 0.000 0.000 0.237 165 R C -0.398 175.793 176.300 -0.182 0.000 0.907 165 R CA 0.152 56.262 56.100 0.018 0.000 1.063 165 R CB -0.172 30.197 30.300 0.115 0.000 1.134 165 R HN 0.157 nan 8.270 nan 0.000 0.529 166 D N 0.896 121.092 120.400 -0.340 0.000 2.359 166 D HA 0.277 4.917 4.640 0.000 0.000 0.230 166 D C 0.535 176.629 176.300 -0.344 0.000 1.118 166 D CA -0.314 53.256 54.000 -0.717 0.000 0.844 166 D CB 1.607 41.953 40.800 -0.758 0.000 1.059 166 D HN 0.069 nan 8.370 nan 0.000 0.493 167 A N 4.874 127.528 122.820 -0.277 0.000 2.239 167 A HA -0.019 4.301 4.320 0.000 0.000 0.209 167 A C 1.354 178.898 177.584 -0.067 0.000 1.171 167 A CA 0.439 52.404 52.037 -0.120 0.000 0.768 167 A CB -0.004 18.958 19.000 -0.065 0.000 0.790 167 A HN 0.410 nan 8.150 nan 0.000 0.478 168 R N 0.306 120.754 120.500 -0.086 0.000 2.613 168 R HA 0.160 4.500 4.340 0.000 0.000 0.361 168 R C 0.101 176.418 176.300 0.029 0.000 1.072 168 R CA 0.555 56.653 56.100 -0.004 0.000 1.089 168 R CB -0.268 30.048 30.300 0.025 0.000 1.343 168 R HN 0.575 nan 8.270 nan 0.000 0.571 169 S N -1.117 114.603 115.700 0.034 0.000 2.745 169 S HA 0.625 5.095 4.470 0.000 0.000 0.292 169 S C 0.079 174.811 174.600 0.219 0.000 1.133 169 S CA -0.572 57.697 58.200 0.116 0.000 0.998 169 S CB 2.474 65.749 63.200 0.125 0.000 1.087 169 S HN 0.023 nan 8.310 nan 0.000 0.551 170 S N -1.108 114.723 115.700 0.218 0.000 2.599 170 S HA 0.471 4.941 4.470 0.000 0.000 0.287 170 S C 0.529 175.098 174.600 -0.050 0.000 1.105 170 S CA -0.895 57.408 58.200 0.171 0.000 0.899 170 S CB 1.758 65.026 63.200 0.115 0.000 1.100 170 S HN 0.835 nan 8.310 nan 0.000 0.482 171 R N 1.412 121.719 120.500 -0.322 0.000 2.193 171 R HA 0.146 4.486 4.340 0.000 0.000 0.213 171 R C -0.413 175.812 176.300 -0.126 0.000 1.055 171 R CA 0.698 56.392 56.100 -0.676 0.000 0.995 171 R CB -0.156 29.758 30.300 -0.644 0.000 0.893 171 R HN 0.632 nan 8.270 nan 0.000 0.459 172 N N 0.013 118.712 118.700 -0.003 0.000 2.456 172 N HA 0.285 5.025 4.740 0.000 0.000 0.288 172 N C -1.090 174.542 175.510 0.203 0.000 1.059 172 N CA -0.416 52.669 53.050 0.059 0.000 0.946 172 N CB 1.185 39.676 38.487 0.005 0.000 1.150 172 N HN 0.074 nan 8.380 nan 0.000 0.479 173 F N -1.969 117.959 119.950 -0.037 0.000 2.745 173 F HA 0.739 5.266 4.527 -0.000 0.000 0.316 173 F C -0.989 174.801 175.800 -0.016 0.000 1.155 173 F CA -1.070 56.919 58.000 -0.017 0.000 0.937 173 F CB 1.059 40.040 39.000 -0.031 0.000 1.361 173 F HN 0.184 nan 8.300 nan 0.000 0.472 174 S N 1.436 117.213 115.700 0.129 0.000 2.568 174 S HA 0.820 5.290 4.470 0.000 0.000 0.302 174 S C -1.448 173.152 174.600 -0.000 0.000 1.082 174 S CA -0.756 57.414 58.200 -0.049 0.000 1.009 174 S CB 1.829 65.040 63.200 0.018 0.000 1.069 174 S HN 0.828 nan 8.310 nan 0.000 0.500 175 L N 1.748 122.851 121.223 -0.200 0.000 2.455 175 L HA 0.867 5.207 4.340 0.000 0.000 0.264 175 L C -1.292 175.374 176.870 -0.340 0.000 0.968 175 L CA -0.426 54.338 54.840 -0.127 0.000 0.827 175 L CB 1.560 43.651 42.059 0.053 0.000 1.317 175 L HN 0.798 nan 8.230 nan 0.000 0.407 176 A N 5.248 127.904 122.820 -0.274 0.000 2.414 176 A HA 0.841 5.161 4.320 0.000 0.000 0.306 176 A C -1.319 176.238 177.584 -0.046 0.000 1.054 176 A CA -0.516 51.372 52.037 -0.248 0.000 0.724 176 A CB 1.447 20.252 19.000 -0.324 0.000 1.267 176 A HN 0.631 nan 8.150 nan 0.000 0.418 177 I N 2.479 123.056 120.570 0.011 0.000 2.433 177 I HA 0.408 4.578 4.170 0.000 0.000 0.292 177 I C -0.885 175.300 176.117 0.113 0.000 1.001 177 I CA -0.492 60.863 61.300 0.091 0.000 1.119 177 I CB 1.877 39.923 38.000 0.077 0.000 1.289 177 I HN 0.382 nan 8.210 nan 0.000 0.438 178 I N 4.856 125.510 120.570 0.139 0.000 2.437 178 I HA 0.308 4.478 4.170 0.000 0.000 0.279 178 I C -0.652 175.524 176.117 0.098 0.000 1.028 178 I CA -0.202 61.157 61.300 0.099 0.000 1.142 178 I CB 0.962 39.005 38.000 0.071 0.000 1.266 178 I HN 0.586 nan 8.210 nan 0.000 0.461 179 D N 6.095 126.562 120.400 0.113 0.000 2.217 179 D HA 0.160 4.800 4.640 0.000 0.000 0.243 179 D C 1.035 177.365 176.300 0.051 0.000 1.054 179 D CA -0.368 53.700 54.000 0.114 0.000 0.838 179 D CB 2.346 43.260 40.800 0.190 0.000 1.162 179 D HN 0.570 nan 8.370 nan 0.000 0.472 180 K N 2.195 122.604 120.400 0.015 0.000 2.519 180 K HA -0.055 4.265 4.320 0.000 0.000 0.196 180 K C 0.176 176.787 176.600 0.020 0.000 1.041 180 K CA 0.604 56.894 56.287 0.005 0.000 0.954 180 K CB 0.190 32.681 32.500 -0.015 0.000 0.774 180 K HN 0.188 nan 8.250 nan 0.000 0.480 184 L N 1.435 122.697 121.223 0.065 0.000 2.264 184 L HA 0.715 5.055 4.340 0.000 0.000 0.289 184 L C -0.640 176.290 176.870 0.100 0.000 1.044 184 L CA -0.372 54.522 54.840 0.089 0.000 0.807 184 L CB 1.568 43.687 42.059 0.100 0.000 1.192 184 L HN 0.475 nan 8.230 nan 0.000 0.425 185 T N 5.348 119.962 114.554 0.101 0.000 2.809 185 T HA 0.318 4.668 4.350 0.000 0.000 0.296 185 T C -0.810 173.957 174.700 0.111 0.000 1.015 185 T CA -0.098 62.059 62.100 0.095 0.000 0.954 185 T CB 0.436 69.336 68.868 0.054 0.000 0.950 185 T HN 0.320 nan 8.240 nan 0.000 0.450 186 F N 4.317 124.276 119.950 0.016 0.000 2.361 186 F HA 0.438 4.965 4.527 -0.000 0.000 0.364 186 F C 0.198 175.997 175.800 -0.003 0.000 1.120 186 F CA -1.059 56.949 58.000 0.014 0.000 1.102 186 F CB 0.625 39.633 39.000 0.012 0.000 1.183 186 F HN 0.271 nan 8.300 nan 0.000 0.476 187 K N 6.522 126.882 120.400 -0.067 0.000 2.240 187 K HA 0.381 4.701 4.320 0.000 0.000 0.271 187 K C -0.555 176.028 176.600 -0.027 0.000 1.018 187 K CA -0.734 55.542 56.287 -0.019 0.000 0.874 187 K CB 1.773 34.217 32.500 -0.092 0.000 1.098 187 K HN 0.551 nan 8.250 nan 0.000 0.458 188 K N 1.404 121.855 120.400 0.083 0.000 2.185 188 K HA 0.249 4.569 4.320 0.000 0.000 0.240 188 K C -0.226 176.338 176.600 -0.061 0.000 0.983 188 K CA -0.820 55.509 56.287 0.070 0.000 0.873 188 K CB 1.098 33.697 32.500 0.165 0.000 1.118 188 K HN 0.560 nan 8.250 nan 0.000 0.441 189 N N 0.020 118.667 118.700 -0.088 0.000 2.747 189 N HA -0.201 4.539 4.740 0.000 0.000 0.249 189 N C -1.079 174.290 175.510 -0.234 0.000 1.107 189 N CA 0.081 53.056 53.050 -0.126 0.000 0.707 189 N CB -1.154 37.294 38.487 -0.066 0.000 1.054 189 N HN 0.203 nan 8.380 nan 0.000 0.555 190 L N 0.445 121.393 121.223 -0.458 0.000 2.475 190 L HA 0.360 4.700 4.340 0.000 0.000 0.253 190 L C 0.785 177.331 176.870 -0.541 0.000 1.198 190 L CA 0.693 55.152 54.840 -0.635 0.000 0.814 190 L CB 0.478 41.805 42.059 -1.220 0.000 1.134 190 L HN 0.191 nan 8.230 nan 0.000 0.478 191 Q N -0.379 119.245 119.800 -0.293 0.000 2.379 191 Q HA 0.445 4.785 4.340 0.000 0.000 0.278 191 Q C -1.512 174.558 176.000 0.117 0.000 1.068 191 Q CA -0.883 54.886 55.803 -0.056 0.000 0.816 191 Q CB 2.794 31.498 28.738 -0.057 0.000 1.387 191 Q HN 0.277 nan 8.270 nan 0.000 0.413 192 V N 3.119 123.099 119.914 0.110 0.000 2.521 192 V HA 0.122 4.242 4.120 0.000 0.000 0.286 192 V C 0.133 176.257 176.094 0.050 0.000 1.034 192 V CA 0.427 62.767 62.300 0.067 0.000 1.045 192 V CB 0.717 32.476 31.823 -0.107 0.000 0.974 192 V HN 0.619 nan 8.190 nan 0.000 0.480 193 E N 3.338 123.578 120.200 0.068 0.000 2.423 193 E HA 0.439 4.789 4.350 0.000 0.000 0.269 193 E C -0.219 176.432 176.600 0.085 0.000 0.948 193 E CA -0.990 55.457 56.400 0.078 0.000 0.802 193 E CB 1.121 30.858 29.700 0.060 0.000 1.339 193 E HN 0.637 nan 8.360 nan 0.000 0.445 194 N N 0.178 118.940 118.700 0.103 0.000 2.758 194 N HA -0.172 4.568 4.740 0.000 0.000 0.248 194 N C -0.453 175.141 175.510 0.139 0.000 1.076 194 N CA 0.755 53.870 53.050 0.107 0.000 0.696 194 N CB -1.363 37.169 38.487 0.076 0.000 0.979 194 N HN 0.456 nan 8.380 nan 0.000 0.550 195 M N 0.409 120.130 119.600 0.203 0.000 2.274 195 M HA 0.207 4.687 4.480 0.000 0.000 0.344 195 M C 0.783 177.210 176.300 0.212 0.000 1.161 195 M CA 0.154 55.611 55.300 0.262 0.000 1.126 195 M CB 1.204 34.052 32.600 0.413 0.000 1.522 195 M HN -0.144 nan 8.290 nan 0.000 0.461 196 K N 1.437 121.896 120.400 0.099 0.000 2.240 196 K HA 0.220 4.540 4.320 0.000 0.000 0.271 196 K C -0.749 175.740 176.600 -0.185 0.000 1.018 196 K CA 0.084 56.411 56.287 0.067 0.000 0.874 196 K CB 1.276 33.850 32.500 0.124 0.000 1.098 196 K HN 0.734 nan 8.250 nan 0.000 0.458 197 W N 0.472 121.784 121.300 0.019 0.000 2.340 197 W HA 0.016 4.676 4.660 -0.000 0.000 0.250 197 W C 1.416 177.686 176.519 -0.415 0.000 0.952 197 W CA -0.342 56.835 57.345 -0.280 0.000 1.219 197 W CB 0.536 29.921 29.460 -0.125 0.000 0.921 197 W HN 0.695 nan 8.180 nan 0.000 0.603 198 D N 1.621 122.053 120.400 0.054 0.000 2.133 198 D HA -0.212 4.428 4.640 0.000 0.000 0.195 198 D C 1.820 178.104 176.300 -0.027 0.000 0.997 198 D CA 2.075 56.096 54.000 0.036 0.000 0.840 198 D CB -0.093 40.771 40.800 0.108 0.000 0.947 198 D HN 0.250 nan 8.370 nan 0.000 0.452 199 F N 0.510 120.497 119.950 0.061 0.000 2.373 199 F HA 0.057 4.584 4.527 -0.000 0.000 0.300 199 F C 2.102 177.933 175.800 0.052 0.000 1.080 199 F CA 0.676 58.697 58.000 0.035 0.000 1.417 199 F CB -0.943 38.055 39.000 -0.003 0.000 1.070 199 F HN -0.077 nan 8.300 nan 0.000 0.546 200 A N 2.255 124.707 122.820 -0.612 0.000 1.972 200 A HA -0.218 4.102 4.320 0.000 0.000 0.219 200 A C 2.438 179.971 177.584 -0.084 0.000 1.169 200 A CA 1.821 53.663 52.037 -0.325 0.000 0.635 200 A CB -0.809 18.036 19.000 -0.260 0.000 0.810 200 A HN 0.657 nan 8.150 nan 0.000 0.446 201 K N -0.773 119.594 120.400 -0.056 0.000 2.211 201 K HA -0.142 4.178 4.320 0.000 0.000 0.203 201 K C 0.293 176.902 176.600 0.015 0.000 1.050 201 K CA 1.563 57.842 56.287 -0.013 0.000 0.945 201 K CB -0.259 32.239 32.500 -0.004 0.000 0.732 201 K HN 0.257 nan 8.250 nan 0.000 0.451 202 D N 0.861 121.287 120.400 0.043 0.000 2.349 202 D HA 0.059 4.699 4.640 0.000 0.000 0.215 202 D C 0.274 176.611 176.300 0.061 0.000 1.016 202 D CA 0.309 54.343 54.000 0.058 0.000 0.870 202 D CB 0.251 41.103 40.800 0.086 0.000 0.917 202 D HN 0.182 nan 8.370 nan 0.000 0.524 203 I N 3.186 123.796 120.570 0.066 0.000 2.301 203 I HA 0.100 4.270 4.170 0.000 0.000 0.292 203 I C 0.507 176.648 176.117 0.041 0.000 1.046 203 I CA -0.301 61.041 61.300 0.070 0.000 1.282 203 I CB 0.227 38.286 38.000 0.098 0.000 1.409 203 I HN -0.153 nan 8.210 nan 0.000 0.484 204 K N 4.897 125.313 120.400 0.026 0.000 2.426 204 K HA 0.761 5.081 4.320 0.000 0.000 0.251 204 K C 0.076 176.665 176.600 -0.018 0.000 0.941 204 K CA -0.449 55.840 56.287 0.005 0.000 0.808 204 K CB 2.313 34.807 32.500 -0.009 0.000 1.265 204 K HN 0.651 nan 8.250 nan 0.000 0.432 205 G N 1.901 110.679 108.800 -0.038 0.000 2.697 205 G HA2 -0.335 3.625 3.960 0.000 0.000 0.240 205 G HA3 -0.335 3.625 3.960 0.000 0.000 0.240 205 G C -0.344 174.538 174.900 -0.031 0.000 1.346 205 G CA 0.474 45.487 45.100 -0.146 0.000 0.887 205 G HN 1.065 nan 8.290 nan 0.000 0.569 206 Y N -1.977 118.331 120.300 0.013 0.000 2.768 206 Y HA 0.617 5.167 4.550 0.000 0.000 0.249 206 Y C 1.287 177.194 175.900 0.011 0.000 1.146 206 Y CA 0.170 58.279 58.100 0.014 0.000 1.171 206 Y CB -0.030 38.438 38.460 0.012 0.000 1.249 206 Y HN 1.785 nan 8.280 nan 0.000 0.567 207 G N 0.643 109.425 108.800 -0.030 0.000 4.444 207 G HA2 -0.120 3.840 3.960 0.000 0.000 0.158 207 G HA3 -0.120 3.840 3.960 0.000 0.000 0.158 207 G C 0.960 175.825 174.900 -0.060 0.000 1.789 207 G CA 0.318 45.417 45.100 -0.002 0.000 0.886 207 G HN 0.393 nan 8.290 nan 0.000 0.284 208 T N -0.813 113.667 114.554 -0.123 0.000 2.990 208 T HA 0.324 4.674 4.350 0.000 0.000 0.249 208 T C 1.040 175.668 174.700 -0.120 0.000 1.039 208 T CA 1.029 63.071 62.100 -0.097 0.000 1.036 208 T CB 0.385 69.210 68.868 -0.072 0.000 0.994 208 T HN 0.467 nan 8.240 nan 0.000 0.489 209 Q N 1.387 121.068 119.800 -0.198 0.000 2.315 209 Q HA 0.110 4.450 4.340 0.000 0.000 0.289 209 Q C 0.589 176.531 176.000 -0.097 0.000 1.044 209 Q CA 0.434 56.140 55.803 -0.162 0.000 0.920 209 Q CB 0.606 29.211 28.738 -0.222 0.000 1.214 209 Q HN 0.371 nan 8.270 nan 0.000 0.392 210 K N 3.890 124.250 120.400 -0.067 0.000 2.370 210 K HA 0.209 4.529 4.320 0.000 0.000 0.194 210 K C 0.612 177.193 176.600 -0.032 0.000 1.070 210 K CA 0.149 56.411 56.287 -0.043 0.000 0.998 210 K CB 0.407 32.887 32.500 -0.032 0.000 0.911 210 K HN 0.650 nan 8.250 nan 0.000 0.533 211 I N 0.000 120.549 120.570 -0.036 0.000 2.984 211 I HA 0.000 4.170 4.170 0.000 0.000 0.288 211 I CA 0.000 61.285 61.300 -0.025 0.000 1.566 211 I CB 0.000 37.987 38.000 -0.021 0.000 1.214 211 I HN 0.000 nan 8.210 nan 0.000 0.494