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 2bqp_1_A DATA FIRST_RESID 1 DATA SEQUENCE TETTSFLITK FSPDQQNLIF QGDGYTTKEK LTLTKAVKNT VGRALYSSPI DATA SEQUENCE HIWDRETGNV ANFVTSFTFV INAPNSYNVA DGFTFFIAPV DTKPQTGGGY DATA SEQUENCE LGVFNSAEYD KTTQTVAVEF DTFYNAAWDP SNRDRHIGID VNSIKSVNTK DATA SEQUENCE SWKLQNGEEA NVVIAFNAAT NVLTVSLTYP NXXXXXXVTS YTLSDVVSLK DATA SEQUENCE DVVPEWVRIG FSATTGAEYA AHEVLSWSFH SELS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.711 174.700 0.018 0.000 1.109 1 T CA 0.000 62.105 62.100 0.008 0.000 1.349 1 T CB 0.000 68.876 68.868 0.014 0.000 0.612 2 E N 2.897 123.099 120.200 0.004 0.000 2.290 2 E HA 0.366 nan 4.350 nan 0.000 0.274 2 E C -2.226 174.373 176.600 -0.002 0.000 0.889 2 E CA -0.255 56.160 56.400 0.026 0.000 0.760 2 E CB 3.262 32.992 29.700 0.049 0.000 1.206 2 E HN 0.607 8.956 8.360 -0.018 0.000 0.419 3 T N -0.094 114.463 114.554 0.006 0.000 2.903 3 T HA 0.694 nan 4.350 nan 0.000 0.299 3 T C -1.261 173.429 174.700 -0.017 0.000 1.093 3 T CA -1.685 60.382 62.100 -0.056 0.000 1.002 3 T CB 2.412 71.231 68.868 -0.082 0.000 1.127 3 T HN -0.243 8.018 8.240 0.035 0.000 0.488 4 T N 5.480 119.990 114.554 -0.074 0.000 2.971 4 T HA 0.401 nan 4.350 nan 0.000 0.304 4 T C -2.063 172.618 174.700 -0.031 0.000 1.038 4 T CA 0.042 62.176 62.100 0.056 0.000 1.007 4 T CB 2.910 71.905 68.868 0.212 0.000 1.055 4 T HN 0.129 8.234 8.240 -0.224 0.000 0.451 5 S N 3.467 119.212 115.700 0.076 0.000 2.550 5 S HA 0.939 nan 4.470 nan 0.000 0.270 5 S C -1.833 172.843 174.600 0.126 0.000 1.145 5 S CA -0.467 57.745 58.200 0.021 0.000 0.852 5 S CB 3.600 66.855 63.200 0.092 0.000 1.119 5 S HN 0.128 8.523 8.310 0.141 0.000 0.465 6 F N -0.848 119.039 119.950 -0.105 0.000 2.741 6 F HA 0.331 nan 4.527 nan 0.000 0.311 6 F C -2.733 172.983 175.800 -0.140 0.000 1.149 6 F CA -0.792 57.114 58.000 -0.155 0.000 0.930 6 F CB 2.142 40.948 39.000 -0.324 0.000 1.312 6 F HN 0.575 8.599 8.300 -0.460 0.000 0.450 7 L N 1.140 122.437 121.223 0.124 0.000 2.526 7 L HA 0.594 nan 4.340 nan 0.000 0.263 7 L C -1.916 175.017 176.870 0.105 0.000 0.943 7 L CA -0.919 53.953 54.840 0.053 0.000 0.859 7 L CB 2.765 44.831 42.059 0.011 0.000 1.313 7 L HN -0.013 8.347 8.230 0.218 0.000 0.406 8 I N 6.165 126.787 120.570 0.085 0.000 2.503 8 I HA 0.363 nan 4.170 nan 0.000 0.282 8 I C -0.422 175.623 176.117 -0.120 0.000 1.059 8 I CA -0.635 60.627 61.300 -0.063 0.000 1.081 8 I CB 3.119 41.000 38.000 -0.198 0.000 1.210 8 I HN 0.502 8.788 8.210 0.126 0.000 0.450 9 T N 0.874 115.380 114.554 -0.079 0.000 3.107 9 T HA 0.044 nan 4.350 nan 0.000 0.249 9 T C -0.689 173.979 174.700 -0.054 0.000 1.096 9 T CA 0.074 62.158 62.100 -0.027 0.000 1.012 9 T CB 0.163 69.040 68.868 0.016 0.000 0.977 9 T HN 0.058 8.265 8.240 -0.056 0.000 0.527 10 K N -0.483 119.823 120.400 -0.157 0.000 2.543 10 K HA 0.210 nan 4.320 nan 0.000 0.255 10 K C -1.897 174.588 176.600 -0.192 0.000 0.934 10 K CA -0.961 55.281 56.287 -0.075 0.000 0.810 10 K CB 3.473 35.983 32.500 0.016 0.000 1.315 10 K HN -0.919 7.145 8.250 -0.222 0.053 0.433 11 F N 2.722 122.759 119.950 0.145 0.000 2.394 11 F HA 0.108 nan 4.527 nan 0.000 0.340 11 F C -0.983 174.895 175.800 0.130 0.000 1.105 11 F CA -0.161 57.936 58.000 0.162 0.000 1.124 11 F CB 1.628 40.736 39.000 0.179 0.000 1.145 11 F HN 0.349 8.737 8.300 0.328 0.109 0.505 12 S N 1.928 117.798 115.700 0.284 0.000 2.687 12 S HA 0.330 nan 4.470 nan 0.000 0.283 12 S C -1.302 173.429 174.600 0.218 0.000 1.170 12 S CA -2.617 55.703 58.200 0.200 0.000 1.008 12 S CB 0.371 63.660 63.200 0.148 0.000 1.026 12 S HN 0.012 8.500 8.310 0.296 0.000 0.541 13 P HA -0.115 nan 4.420 nan 0.000 0.223 13 P C -0.492 176.892 177.300 0.140 0.000 1.151 13 P CA 1.579 64.762 63.100 0.138 0.000 0.787 13 P CB 0.279 32.041 31.700 0.102 0.000 0.788 14 D N -3.092 117.398 120.400 0.150 0.000 3.018 14 D HA 0.120 nan 4.640 nan 0.000 0.331 14 D C -1.416 174.998 176.300 0.189 0.000 1.334 14 D CA -1.440 52.650 54.000 0.150 0.000 0.900 14 D CB -0.716 40.145 40.800 0.101 0.000 1.059 14 D HN -0.380 8.042 8.370 0.143 0.033 0.498 15 Q N 1.244 121.215 119.800 0.286 0.000 2.489 15 Q HA -0.055 nan 4.340 nan 0.000 0.231 15 Q C 0.656 176.792 176.000 0.227 0.000 1.273 15 Q CA -0.692 55.292 55.803 0.300 0.000 0.898 15 Q CB -0.868 28.160 28.738 0.484 0.000 1.545 15 Q HN 0.052 8.468 8.270 0.332 0.054 0.538 16 Q N 5.666 125.540 119.800 0.123 0.000 2.472 16 Q HA -0.151 nan 4.340 nan 0.000 0.208 16 Q C 0.080 176.050 176.000 -0.049 0.000 0.958 16 Q CA 1.629 57.462 55.803 0.050 0.000 0.932 16 Q CB -0.200 28.558 28.738 0.032 0.000 1.007 16 Q HN -0.025 8.295 8.270 0.113 0.017 0.508 17 N N -3.500 115.160 118.700 -0.068 0.000 2.314 17 N HA 0.019 nan 4.740 nan 0.000 0.200 17 N C -1.410 173.909 175.510 -0.319 0.000 1.135 17 N CA -0.356 52.561 53.050 -0.221 0.000 0.835 17 N CB 0.284 38.662 38.487 -0.183 0.000 0.989 17 N HN -0.137 8.197 8.380 0.007 0.050 0.478 18 L N -0.577 120.500 121.223 -0.243 0.000 2.341 18 L HA 0.627 nan 4.340 nan 0.000 0.267 18 L C -1.407 175.157 176.870 -0.511 0.000 1.009 18 L CA -0.927 53.690 54.840 -0.372 0.000 0.819 18 L CB 3.386 45.166 42.059 -0.464 0.000 1.323 18 L HN -0.769 7.278 8.230 -0.169 0.082 0.425 19 I N 2.794 123.078 120.570 -0.476 0.000 2.382 19 I HA 0.152 nan 4.170 nan 0.000 0.286 19 I C -1.433 174.483 176.117 -0.335 0.000 1.002 19 I CA -0.887 60.219 61.300 -0.323 0.000 1.135 19 I CB 1.788 39.676 38.000 -0.187 0.000 1.288 19 I HN 1.072 8.921 8.210 -0.410 0.115 0.448 20 F N 7.390 127.357 119.950 0.028 0.000 2.394 20 F HA 0.376 nan 4.527 nan 0.000 0.340 20 F C -0.205 175.610 175.800 0.026 0.000 1.105 20 F CA -0.508 57.517 58.000 0.040 0.000 1.124 20 F CB 0.999 40.037 39.000 0.063 0.000 1.145 20 F HN 0.230 8.551 8.300 0.035 0.000 0.505 21 Q N 0.786 120.715 119.800 0.215 0.000 2.397 21 Q HA 0.314 nan 4.340 nan 0.000 0.275 21 Q C -0.477 175.587 176.000 0.107 0.000 1.090 21 Q CA -1.202 54.669 55.803 0.114 0.000 0.809 21 Q CB 3.999 32.771 28.738 0.056 0.000 1.362 21 Q HN 0.457 8.784 8.270 0.251 0.093 0.431 22 G N 3.554 112.393 108.800 0.066 0.000 2.547 22 G HA2 -0.439 nan 3.960 nan 0.000 0.271 22 G HA3 -0.439 nan 3.960 nan 0.000 0.271 22 G C -0.996 173.947 174.900 0.070 0.000 1.209 22 G CA 1.003 46.134 45.100 0.051 0.000 0.959 22 G HN 0.187 8.507 8.290 0.050 0.000 0.563 23 D N 4.913 125.359 120.400 0.077 0.000 2.349 23 D HA 0.030 nan 4.640 nan 0.000 0.224 23 D C 0.685 177.095 176.300 0.184 0.000 1.029 23 D CA 0.471 54.533 54.000 0.103 0.000 0.879 23 D CB 0.028 40.888 40.800 0.099 0.000 0.906 23 D HN 0.122 8.423 8.370 0.068 0.110 0.528 24 G N -1.473 107.427 108.800 0.167 0.000 2.340 24 G HA2 -0.153 nan 3.960 nan 0.000 0.245 24 G HA3 -0.153 nan 3.960 nan 0.000 0.245 24 G C -1.765 173.160 174.900 0.043 0.000 1.294 24 G CA 0.379 45.587 45.100 0.179 0.000 0.896 24 G HN -0.689 7.609 8.290 0.151 0.083 0.522 25 Y N 0.321 120.425 120.300 -0.326 0.000 2.713 25 Y HA 0.297 nan 4.550 nan 0.000 0.335 25 Y C -2.531 173.113 175.900 -0.427 0.000 1.222 25 Y CA -1.566 56.084 58.100 -0.751 0.000 1.061 25 Y CB 1.874 40.059 38.460 -0.458 0.000 1.314 25 Y HN 0.575 8.698 8.280 -0.263 0.000 0.453 26 T N -2.614 111.713 114.554 -0.380 0.000 2.867 26 T HA 0.610 nan 4.350 nan 0.000 0.282 26 T C -0.964 173.734 174.700 -0.003 0.000 1.000 26 T CA -1.864 60.145 62.100 -0.152 0.000 1.042 26 T CB 1.102 70.050 68.868 0.135 0.000 0.973 26 T HN 0.231 8.263 8.240 -0.347 0.000 0.465 27 T N 3.989 118.528 114.554 -0.025 0.000 3.393 27 T HA 0.198 nan 4.350 nan 0.000 0.359 27 T C -1.281 173.458 174.700 0.065 0.000 1.380 27 T CA 0.337 62.484 62.100 0.079 0.000 1.132 27 T CB 0.854 69.826 68.868 0.173 0.000 1.284 27 T HN 0.563 8.765 8.240 -0.063 0.000 0.477 28 K N 5.532 125.987 120.400 0.091 0.000 3.096 28 K HA -0.451 nan 4.320 nan 0.000 0.266 28 K C -0.569 176.093 176.600 0.103 0.000 1.043 28 K CA 1.176 57.513 56.287 0.083 0.000 0.758 28 K CB -1.235 31.303 32.500 0.064 0.000 1.260 28 K HN 0.872 9.182 8.250 0.100 0.000 0.481 29 E N -8.857 111.429 120.200 0.144 0.000 3.916 29 E HA -0.509 nan 4.350 nan 0.000 0.331 29 E C -1.074 175.709 176.600 0.305 0.000 0.729 29 E CA 1.715 58.235 56.400 0.200 0.000 1.222 29 E CB -1.089 28.697 29.700 0.142 0.000 1.633 29 E HN 0.450 8.896 8.360 0.143 0.000 0.437 30 K N -3.009 117.510 120.400 0.198 0.000 2.259 30 K HA 0.751 nan 4.320 nan 0.000 0.249 30 K C -2.148 174.371 176.600 -0.134 0.000 0.942 30 K CA -1.898 54.461 56.287 0.119 0.000 0.816 30 K CB 3.106 35.622 32.500 0.028 0.000 1.155 30 K HN -0.426 7.699 8.250 0.123 0.199 0.428 31 L N 3.039 123.980 121.223 -0.470 0.000 2.260 31 L HA 0.478 nan 4.340 nan 0.000 0.289 31 L C -1.861 174.779 176.870 -0.383 0.000 1.057 31 L CA -0.951 53.520 54.840 -0.614 0.000 0.811 31 L CB 0.842 42.252 42.059 -1.083 0.000 1.184 31 L HN 0.648 8.613 8.230 -0.441 0.000 0.429 32 T N 9.810 124.098 114.554 -0.444 0.000 2.744 32 T HA 0.467 nan 4.350 nan 0.000 0.291 32 T C 0.242 174.822 174.700 -0.200 0.000 0.957 32 T CA 1.006 62.885 62.100 -0.368 0.000 1.002 32 T CB 0.344 68.832 68.868 -0.633 0.000 0.919 32 T HN 1.007 8.889 8.240 -0.596 0.000 0.468 33 L N 6.387 127.595 121.223 -0.025 0.000 2.168 33 L HA 0.201 nan 4.340 nan 0.000 0.203 33 L C -0.750 176.182 176.870 0.104 0.000 1.078 33 L CA 1.802 56.681 54.840 0.064 0.000 0.780 33 L CB 1.054 43.175 42.059 0.103 0.000 0.939 33 L HN 0.334 8.567 8.230 0.006 0.000 0.451 34 T N -8.254 106.391 114.554 0.152 0.000 2.923 34 T HA 0.252 nan 4.350 nan 0.000 0.311 34 T C -1.589 173.213 174.700 0.171 0.000 1.183 34 T CA -2.011 60.194 62.100 0.175 0.000 1.020 34 T CB 2.681 71.686 68.868 0.227 0.000 1.165 34 T HN -0.842 7.501 8.240 0.171 0.000 0.482 35 K N 1.529 122.013 120.400 0.140 0.000 2.209 35 K HA 0.254 nan 4.320 nan 0.000 0.238 35 K C 0.142 176.804 176.600 0.104 0.000 1.028 35 K CA -1.509 54.843 56.287 0.108 0.000 0.935 35 K CB 1.949 34.500 32.500 0.085 0.000 1.162 35 K HN 0.371 8.697 8.250 0.128 0.000 0.485 36 A N 0.313 123.183 122.820 0.084 0.000 3.063 36 A HA 0.135 nan 4.320 nan 0.000 0.263 36 A C -1.160 176.323 177.584 -0.168 0.000 1.736 36 A CA -0.111 52.013 52.037 0.144 0.000 1.408 36 A CB -1.712 17.416 19.000 0.214 0.000 1.108 36 A HN 0.182 8.372 8.150 0.067 0.000 0.621 37 V N -3.619 116.166 119.914 -0.216 0.000 3.007 37 V HA 0.371 nan 4.120 nan 0.000 0.311 37 V C -1.464 174.448 176.094 -0.304 0.000 1.120 37 V CA -2.643 59.389 62.300 -0.446 0.000 0.980 37 V CB 3.292 34.989 31.823 -0.210 0.000 1.033 37 V HN -0.345 7.790 8.190 -0.014 0.047 0.429 38 K N 1.996 122.190 120.400 -0.343 0.000 2.355 38 K HA -0.173 nan 4.320 nan 0.000 0.270 38 K C -0.242 176.349 176.600 -0.016 0.000 1.003 38 K CA 0.922 57.171 56.287 -0.064 0.000 0.957 38 K CB 0.216 32.702 32.500 -0.023 0.000 0.939 38 K HN 0.352 8.305 8.250 -0.494 0.000 0.482 39 N N -1.080 117.638 118.700 0.030 0.000 2.725 39 N HA -0.457 nan 4.740 nan 0.000 0.251 39 N C -1.062 174.460 175.510 0.019 0.000 1.031 39 N CA 1.122 54.187 53.050 0.025 0.000 0.720 39 N CB -1.208 37.289 38.487 0.016 0.000 0.930 39 N HN 0.189 8.549 8.380 0.059 0.055 0.543 40 T N -7.655 106.918 114.554 0.031 0.000 2.927 40 T HA 0.627 nan 4.350 nan 0.000 0.286 40 T C -2.388 172.331 174.700 0.032 0.000 1.040 40 T CA -2.051 60.066 62.100 0.029 0.000 1.010 40 T CB 3.681 72.571 68.868 0.036 0.000 1.177 40 T HN -0.087 8.182 8.240 0.047 0.000 0.546 41 V N -0.623 119.307 119.914 0.025 0.000 2.932 41 V HA 0.824 nan 4.120 nan 0.000 0.307 41 V C -2.230 173.881 176.094 0.028 0.000 1.147 41 V CA -1.750 60.557 62.300 0.011 0.000 0.951 41 V CB 3.903 35.719 31.823 -0.012 0.000 1.031 41 V HN -0.180 8.199 8.190 0.027 -0.174 0.426 42 G N 5.671 114.488 108.800 0.028 0.000 2.701 42 G HA2 0.857 nan 3.960 nan 0.000 0.300 42 G HA3 0.857 nan 3.960 nan 0.000 0.300 42 G C -3.245 171.691 174.900 0.060 0.000 1.410 42 G CA -0.090 45.049 45.100 0.065 0.000 1.014 42 G HN 0.553 8.844 8.290 0.001 0.000 0.509 43 R N 1.222 121.783 120.500 0.101 0.000 2.698 43 R HA 0.930 nan 4.340 nan 0.000 0.275 43 R C -2.438 173.948 176.300 0.144 0.000 1.001 43 R CA -1.683 54.484 56.100 0.112 0.000 0.896 43 R CB 5.316 35.669 30.300 0.089 0.000 1.218 43 R HN 0.869 9.218 8.270 0.132 0.000 0.462 44 A N 1.904 124.774 122.820 0.083 0.000 2.408 44 A HA 0.810 nan 4.320 nan 0.000 0.295 44 A C -2.694 174.821 177.584 -0.114 0.000 1.040 44 A CA -0.665 51.363 52.037 -0.015 0.000 0.707 44 A CB 3.142 22.181 19.000 0.065 0.000 1.235 44 A HN 0.533 8.726 8.150 0.072 0.000 0.418 45 L N 1.118 122.251 121.223 -0.150 0.000 2.354 45 L HA 0.850 nan 4.340 nan 0.000 0.269 45 L C -1.289 175.540 176.870 -0.069 0.000 1.005 45 L CA -1.859 52.896 54.840 -0.142 0.000 0.819 45 L CB 3.443 45.415 42.059 -0.145 0.000 1.311 45 L HN 0.853 8.833 8.230 -0.223 0.117 0.423 46 Y N 3.792 124.002 120.300 -0.150 0.000 2.359 46 Y HA -0.129 nan 4.550 nan 0.000 0.330 46 Y C 0.110 175.843 175.900 -0.279 0.000 1.143 46 Y CA -0.110 57.805 58.100 -0.308 0.000 1.318 46 Y CB 1.301 39.443 38.460 -0.531 0.000 1.234 46 Y HN 0.046 8.377 8.280 0.086 0.000 0.522 47 S N 6.674 121.838 115.700 -0.893 0.000 2.383 47 S HA -0.339 nan 4.470 nan 0.000 0.229 47 S C 0.248 174.537 174.600 -0.519 0.000 1.030 47 S CA 2.999 60.825 58.200 -0.624 0.000 1.002 47 S CB 0.185 63.053 63.200 -0.553 0.000 0.829 47 S HN 0.723 8.247 8.310 -1.146 0.098 0.467 48 S N 1.288 116.577 115.700 -0.685 0.000 2.523 48 S HA 0.313 nan 4.470 nan 0.000 0.275 48 S C -2.071 172.513 174.600 -0.027 0.000 1.281 48 S CA -2.677 55.374 58.200 -0.247 0.000 1.050 48 S CB 0.904 64.044 63.200 -0.101 0.000 0.937 48 S HN -0.277 7.178 8.310 -1.425 0.000 0.492 49 P HA 0.136 nan 4.420 nan 0.000 0.271 49 P C -1.257 176.246 177.300 0.338 0.000 1.218 49 P CA -0.140 63.039 63.100 0.131 0.000 0.780 49 P CB 0.532 32.267 31.700 0.059 0.000 0.901 50 I N 1.008 121.753 120.570 0.292 0.000 2.493 50 I HA 0.186 nan 4.170 nan 0.000 0.298 50 I C -0.795 175.305 176.117 -0.028 0.000 0.998 50 I CA -2.321 59.099 61.300 0.200 0.000 1.137 50 I CB 2.423 40.472 38.000 0.082 0.000 1.310 50 I HN 0.749 8.970 8.210 0.202 0.111 0.445 51 H N 7.024 125.797 119.070 -0.495 0.000 2.908 51 H HA 0.061 nan 4.556 nan 0.000 0.269 51 H C -0.346 174.691 175.328 -0.484 0.000 1.303 51 H CA -0.951 54.446 56.048 -1.084 0.000 1.341 51 H CB -0.072 28.967 29.762 -1.205 0.000 1.519 51 H HN 0.323 8.565 8.280 -0.063 0.000 0.505 52 I N 6.278 126.723 120.570 -0.207 0.000 2.500 52 I HA -0.142 nan 4.170 nan 0.000 0.252 52 I C -1.586 174.577 176.117 0.077 0.000 1.142 52 I CA 0.414 61.700 61.300 -0.024 0.000 1.451 52 I CB 1.648 39.680 38.000 0.053 0.000 1.093 52 I HN -0.018 8.024 8.210 -0.279 0.000 0.430 53 W N -5.987 115.207 121.300 -0.176 0.000 3.118 53 W HA 0.541 nan 4.660 nan 0.000 0.328 53 W C -2.869 173.490 176.519 -0.268 0.000 1.239 53 W CA -2.490 54.750 57.345 -0.175 0.000 1.176 53 W CB 2.203 31.629 29.460 -0.057 0.000 1.433 53 W HN -0.767 7.187 8.180 -0.376 0.000 0.562 54 D N 0.589 121.040 120.400 0.084 0.000 2.349 54 D HA 0.280 nan 4.640 nan 0.000 0.232 54 D C 0.347 176.798 176.300 0.251 0.000 1.071 54 D CA -2.661 51.314 54.000 -0.041 0.000 0.832 54 D CB 2.034 42.775 40.800 -0.098 0.000 1.086 54 D HN 0.417 8.857 8.370 0.300 0.109 0.504 55 R N 7.680 128.246 120.500 0.110 0.000 2.091 55 R HA -0.333 nan 4.340 nan 0.000 0.238 55 R C 0.873 177.300 176.300 0.212 0.000 1.136 55 R CA 3.071 59.327 56.100 0.259 0.000 0.959 55 R CB -0.008 30.339 30.300 0.079 0.000 0.856 55 R HN -0.086 8.333 8.270 -0.063 -0.186 0.437 56 E N -2.566 117.712 120.200 0.131 0.000 2.072 56 E HA -0.176 nan 4.350 nan 0.000 0.191 56 E C 0.710 177.363 176.600 0.090 0.000 0.985 56 E CA 2.473 58.932 56.400 0.099 0.000 0.801 56 E CB 0.193 29.939 29.700 0.077 0.000 0.750 56 E HN -0.457 8.156 8.360 0.107 -0.189 0.452 57 T N -8.591 106.016 114.554 0.088 0.000 2.990 57 T HA 0.226 nan 4.350 nan 0.000 0.250 57 T C 1.018 175.769 174.700 0.084 0.000 1.041 57 T CA -0.246 61.895 62.100 0.069 0.000 1.010 57 T CB 0.619 69.514 68.868 0.045 0.000 1.003 57 T HN -0.530 8.039 8.240 0.091 -0.274 0.499 58 G N 2.917 111.801 108.800 0.140 0.000 2.143 58 G HA2 -0.467 nan 3.960 nan 0.000 0.249 58 G HA3 -0.467 nan 3.960 nan 0.000 0.249 58 G C -1.217 173.751 174.900 0.113 0.000 0.981 58 G CA 0.044 45.229 45.100 0.141 0.000 0.665 58 G HN 0.374 8.676 8.290 0.178 0.095 0.528 59 N N 0.674 119.441 118.700 0.112 0.000 2.508 59 N HA 0.060 nan 4.740 nan 0.000 0.264 59 N C -1.198 174.395 175.510 0.139 0.000 1.216 59 N CA 0.829 53.929 53.050 0.083 0.000 0.943 59 N CB 1.199 39.707 38.487 0.035 0.000 1.113 59 N HN -0.631 7.757 8.380 0.104 0.054 0.447 60 V N -0.064 119.932 119.914 0.136 0.000 2.604 60 V HA 0.487 nan 4.120 nan 0.000 0.305 60 V C -0.486 175.726 176.094 0.197 0.000 1.043 60 V CA -2.504 59.920 62.300 0.207 0.000 0.888 60 V CB 2.350 34.313 31.823 0.234 0.000 0.995 60 V HN 0.127 8.381 8.190 0.106 0.000 0.429 61 A N 7.003 129.946 122.820 0.205 0.000 2.407 61 A HA 0.132 nan 4.320 nan 0.000 0.248 61 A C -0.773 177.012 177.584 0.334 0.000 1.082 61 A CA -0.601 51.554 52.037 0.196 0.000 0.785 61 A CB 1.085 20.177 19.000 0.153 0.000 1.020 61 A HN 0.868 9.046 8.150 0.210 0.098 0.489 62 N N 0.936 119.775 118.700 0.232 0.000 2.498 62 N HA 0.698 nan 4.740 nan 0.000 0.287 62 N C -1.990 173.669 175.510 0.249 0.000 1.097 62 N CA -0.182 52.991 53.050 0.205 0.000 0.973 62 N CB 1.864 40.399 38.487 0.079 0.000 1.153 62 N HN -0.038 8.430 8.380 0.146 0.000 0.472 63 F N -2.261 117.774 119.950 0.142 0.000 2.668 63 F HA 0.846 nan 4.527 nan 0.000 0.309 63 F C -3.052 172.756 175.800 0.014 0.000 1.117 63 F CA -1.533 56.459 58.000 -0.012 0.000 0.951 63 F CB 2.983 41.984 39.000 0.002 0.000 1.323 63 F HN -0.037 8.235 8.300 -0.047 0.000 0.451 64 V N -0.668 119.349 119.914 0.172 0.000 2.817 64 V HA 0.711 nan 4.120 nan 0.000 0.303 64 V C -3.145 173.035 176.094 0.144 0.000 1.151 64 V CA -1.262 61.110 62.300 0.120 0.000 0.929 64 V CB 3.880 35.702 31.823 -0.001 0.000 1.030 64 V HN 0.317 8.505 8.190 -0.003 0.000 0.427 65 T N 9.419 124.123 114.554 0.249 0.000 2.907 65 T HA 0.742 nan 4.350 nan 0.000 0.292 65 T C -2.137 172.713 174.700 0.251 0.000 1.043 65 T CA -1.761 60.525 62.100 0.310 0.000 1.003 65 T CB 2.409 71.551 68.868 0.456 0.000 1.084 65 T HN 0.881 9.257 8.240 0.227 0.000 0.483 66 S N 4.575 120.485 115.700 0.350 0.000 2.547 66 S HA 1.024 nan 4.470 nan 0.000 0.281 66 S C -2.047 172.865 174.600 0.519 0.000 1.118 66 S CA -0.744 57.588 58.200 0.220 0.000 0.947 66 S CB 3.337 66.602 63.200 0.108 0.000 1.053 66 S HN 0.341 8.911 8.310 0.435 0.000 0.482 67 F N -1.108 119.018 119.950 0.293 0.000 2.693 67 F HA 0.646 nan 4.527 nan 0.000 0.309 67 F C -2.468 173.435 175.800 0.172 0.000 1.129 67 F CA -1.424 56.764 58.000 0.314 0.000 0.948 67 F CB 2.642 41.874 39.000 0.388 0.000 1.315 67 F HN 0.471 8.584 8.300 -0.313 0.000 0.447 68 T N 2.263 117.019 114.554 0.337 0.000 2.807 68 T HA 0.892 nan 4.350 nan 0.000 0.279 68 T C -2.026 172.784 174.700 0.184 0.000 0.993 68 T CA -0.079 62.106 62.100 0.142 0.000 0.970 68 T CB 1.395 70.318 68.868 0.092 0.000 0.950 68 T HN 0.078 8.575 8.240 0.427 0.000 0.441 69 F N 3.743 123.614 119.950 -0.132 0.000 2.613 69 F HA 1.017 nan 4.527 nan 0.000 0.314 69 F C -2.980 172.701 175.800 -0.199 0.000 1.075 69 F CA -2.235 55.597 58.000 -0.280 0.000 0.945 69 F CB 3.049 41.623 39.000 -0.711 0.000 1.310 69 F HN 0.584 8.741 8.300 -0.239 0.000 0.467 70 V N -0.404 119.444 119.914 -0.110 0.000 2.925 70 V HA 0.696 nan 4.120 nan 0.000 0.311 70 V C -1.958 174.145 176.094 0.016 0.000 1.104 70 V CA -1.186 61.037 62.300 -0.128 0.000 0.954 70 V CB 3.589 35.371 31.823 -0.068 0.000 1.022 70 V HN 0.678 8.892 8.190 0.041 0.000 0.427 71 I N 2.774 123.347 120.570 0.006 0.000 2.447 71 I HA 0.423 nan 4.170 nan 0.000 0.287 71 I C -2.096 173.989 176.117 -0.054 0.000 1.023 71 I CA -0.753 60.541 61.300 -0.011 0.000 1.083 71 I CB 2.938 41.002 38.000 0.107 0.000 1.245 71 I HN 0.395 8.588 8.210 -0.028 0.000 0.434 72 N N 7.963 126.613 118.700 -0.083 0.000 2.564 72 N HA 0.455 nan 4.740 nan 0.000 0.248 72 N C -2.032 173.449 175.510 -0.049 0.000 0.986 72 N CA -0.894 52.122 53.050 -0.056 0.000 0.921 72 N CB 2.004 40.471 38.487 -0.032 0.000 1.136 72 N HN 0.506 8.812 8.380 -0.123 0.000 0.509 73 A N 4.992 127.779 122.820 -0.054 0.000 2.304 73 A HA 0.458 nan 4.320 nan 0.000 0.323 73 A C -2.306 175.249 177.584 -0.048 0.000 1.195 73 A CA -3.213 48.795 52.037 -0.049 0.000 0.826 73 A CB 0.167 19.125 19.000 -0.071 0.000 1.184 73 A HN 0.468 8.973 8.150 -0.065 -0.394 0.496 74 P HA -0.109 nan 4.420 nan 0.000 0.218 74 P C -0.983 176.286 177.300 -0.052 0.000 1.149 74 P CA 1.170 64.266 63.100 -0.007 0.000 0.817 74 P CB 0.635 32.373 31.700 0.062 0.000 0.785 75 N N -1.465 117.182 118.700 -0.088 0.000 2.483 75 N HA 0.099 nan 4.740 nan 0.000 0.267 75 N C 0.092 175.517 175.510 -0.142 0.000 0.998 75 N CA -1.520 51.470 53.050 -0.100 0.000 0.918 75 N CB 0.903 39.356 38.487 -0.055 0.000 1.215 75 N HN -0.163 8.135 8.380 -0.110 0.016 0.500 76 S N 6.092 121.639 115.700 -0.255 0.000 2.493 76 S HA -0.228 nan 4.470 nan 0.000 0.243 76 S C 0.752 175.179 174.600 -0.287 0.000 0.991 76 S CA 2.042 60.044 58.200 -0.330 0.000 0.957 76 S CB 0.099 63.009 63.200 -0.484 0.000 0.756 76 S HN 0.698 8.843 8.310 -0.276 0.000 0.521 77 Y N -2.624 117.651 120.300 -0.043 0.000 2.503 77 Y HA 0.028 nan 4.550 nan 0.000 0.277 77 Y C 0.042 175.934 175.900 -0.013 0.000 1.102 77 Y CA 0.162 58.244 58.100 -0.031 0.000 1.261 77 Y CB 0.606 39.050 38.460 -0.027 0.000 1.096 77 Y HN -0.658 7.757 8.280 -0.124 -0.210 0.546 78 N N 0.716 119.484 118.700 0.115 0.000 2.626 78 N HA 0.177 nan 4.740 nan 0.000 0.242 78 N C -1.972 173.537 175.510 -0.001 0.000 1.005 78 N CA -0.539 52.551 53.050 0.066 0.000 0.905 78 N CB 0.488 38.980 38.487 0.008 0.000 1.128 78 N HN -0.645 7.770 8.380 0.058 0.000 0.512 79 V N 1.680 121.646 119.914 0.087 0.000 2.656 79 V HA 0.283 nan 4.120 nan 0.000 0.307 79 V C -1.785 174.425 176.094 0.193 0.000 1.051 79 V CA -1.441 60.909 62.300 0.084 0.000 0.893 79 V CB 3.063 34.935 31.823 0.081 0.000 0.999 79 V HN -0.044 8.243 8.190 0.162 0.000 0.426 80 A N 4.458 127.374 122.820 0.160 0.000 2.605 80 A HA 0.307 nan 4.320 nan 0.000 0.294 80 A C -1.400 176.333 177.584 0.248 0.000 1.062 80 A CA -0.121 52.012 52.037 0.159 0.000 0.682 80 A CB 2.706 21.604 19.000 -0.169 0.000 1.278 80 A HN -0.148 8.080 8.150 0.130 0.000 0.410 81 D N -0.803 119.746 120.400 0.249 0.000 2.454 81 D HA 0.354 nan 4.640 nan 0.000 0.219 81 D C 0.057 176.529 176.300 0.287 0.000 1.081 81 D CA 0.967 55.093 54.000 0.210 0.000 0.867 81 D CB 3.615 44.484 40.800 0.114 0.000 1.054 81 D HN 0.508 9.031 8.370 0.255 0.000 0.500 82 G N -2.359 106.608 108.800 0.278 0.000 2.369 82 G HA2 -0.040 nan 3.960 nan 0.000 0.293 82 G HA3 -0.040 nan 3.960 nan 0.000 0.293 82 G C -3.646 171.335 174.900 0.135 0.000 1.301 82 G CA 0.088 45.396 45.100 0.346 0.000 0.913 82 G HN -0.814 7.580 8.290 0.173 0.000 0.540 83 F N -1.408 118.610 119.950 0.114 0.000 2.613 83 F HA 0.877 nan 4.527 nan 0.000 0.310 83 F C -2.809 173.094 175.800 0.170 0.000 1.085 83 F CA -1.877 56.134 58.000 0.018 0.000 0.945 83 F CB 3.899 42.870 39.000 -0.048 0.000 1.298 83 F HN 0.052 8.652 8.300 0.500 0.000 0.455 84 T N 0.058 114.277 114.554 -0.558 0.000 2.868 84 T HA 0.682 nan 4.350 nan 0.000 0.306 84 T C -2.807 171.727 174.700 -0.278 0.000 1.224 84 T CA -1.754 60.245 62.100 -0.168 0.000 1.012 84 T CB 3.491 72.346 68.868 -0.022 0.000 1.221 84 T HN 0.681 8.352 8.240 -0.947 0.000 0.499 85 F N 3.024 122.956 119.950 -0.029 0.000 2.458 85 F HA 0.930 nan 4.527 nan 0.000 0.336 85 F C -2.692 173.117 175.800 0.015 0.000 1.114 85 F CA -2.674 55.249 58.000 -0.130 0.000 0.987 85 F CB 3.327 42.403 39.000 0.127 0.000 1.130 85 F HN -0.034 8.482 8.300 0.359 0.000 0.458 86 F N 3.453 122.780 119.950 -1.039 0.000 2.613 86 F HA 0.885 nan 4.527 nan 0.000 0.310 86 F C -2.753 172.576 175.800 -0.785 0.000 1.085 86 F CA -2.676 54.913 58.000 -0.685 0.000 0.945 86 F CB 3.642 42.362 39.000 -0.466 0.000 1.298 86 F HN 0.494 7.766 8.300 -1.714 0.000 0.455 87 I N 0.886 121.303 120.570 -0.255 0.000 2.389 87 I HA 0.653 nan 4.170 nan 0.000 0.288 87 I C -1.839 174.271 176.117 -0.011 0.000 0.999 87 I CA -1.158 60.006 61.300 -0.225 0.000 1.129 87 I CB 1.582 39.508 38.000 -0.122 0.000 1.288 87 I HN 0.460 8.643 8.210 -0.044 0.000 0.444 88 A N 6.562 129.384 122.820 0.004 0.000 2.583 88 A HA 0.733 nan 4.320 nan 0.000 0.289 88 A C -3.571 174.019 177.584 0.010 0.000 1.151 88 A CA -2.375 49.683 52.037 0.036 0.000 0.695 88 A CB 1.512 20.562 19.000 0.085 0.000 1.290 88 A HN 0.678 8.778 8.150 -0.082 0.000 0.419 89 P HA 0.058 nan 4.420 nan 0.000 0.270 89 P C 0.743 178.039 177.300 -0.007 0.000 1.223 89 P CA -0.092 63.012 63.100 0.006 0.000 0.785 89 P CB -0.006 31.692 31.700 -0.003 0.000 0.923 90 V N -3.742 116.167 119.914 -0.008 0.000 2.380 90 V HA -0.396 nan 4.120 nan 0.000 0.251 90 V C 0.708 176.773 176.094 -0.049 0.000 1.063 90 V CA 3.607 65.887 62.300 -0.033 0.000 1.055 90 V CB -0.612 31.181 31.823 -0.050 0.000 0.657 90 V HN 0.500 8.695 8.190 0.008 0.000 0.455 91 D N -2.904 117.467 120.400 -0.047 0.000 2.319 91 D HA -0.051 nan 4.640 nan 0.000 0.230 91 D C 0.142 176.412 176.300 -0.051 0.000 1.094 91 D CA 0.423 54.392 54.000 -0.053 0.000 0.856 91 D CB -0.417 40.350 40.800 -0.054 0.000 0.915 91 D HN -0.309 8.020 8.370 -0.041 0.016 0.517 92 T N 1.709 116.237 114.554 -0.043 0.000 2.939 92 T HA -0.162 nan 4.350 nan 0.000 0.312 92 T C -0.769 173.893 174.700 -0.063 0.000 1.064 92 T CA 1.404 63.471 62.100 -0.055 0.000 1.136 92 T CB 0.506 69.363 68.868 -0.018 0.000 1.035 92 T HN -0.524 7.601 8.240 -0.033 0.096 0.538 93 K N 5.176 125.516 120.400 -0.101 0.000 2.480 93 K HA 0.318 nan 4.320 nan 0.000 0.258 93 K C -2.099 174.410 176.600 -0.151 0.000 0.990 93 K CA -2.986 53.243 56.287 -0.097 0.000 0.857 93 K CB 1.379 33.832 32.500 -0.079 0.000 1.384 93 K HN -0.172 8.002 8.250 -0.128 0.000 0.446 94 P HA -0.207 nan 4.420 nan 0.000 0.264 94 P C -1.487 175.710 177.300 -0.172 0.000 1.183 94 P CA 0.361 63.361 63.100 -0.168 0.000 0.763 94 P CB 0.333 31.972 31.700 -0.102 0.000 0.807 95 Q N 3.037 122.708 119.800 -0.214 0.000 2.994 95 Q HA 0.452 nan 4.340 nan 0.000 0.189 95 Q C 0.313 176.225 176.000 -0.146 0.000 1.108 95 Q CA -1.774 53.914 55.803 -0.192 0.000 0.683 95 Q CB 1.246 29.838 28.738 -0.242 0.000 3.959 95 Q HN 0.266 8.260 8.270 -0.262 0.119 0.357 96 T N 4.705 119.166 114.554 -0.155 0.000 2.928 96 T HA -0.012 nan 4.350 nan 0.000 0.305 96 T C 0.083 174.796 174.700 0.022 0.000 1.035 96 T CA 1.481 63.509 62.100 -0.119 0.000 1.145 96 T CB 0.111 68.752 68.868 -0.377 0.000 0.963 96 T HN -0.095 8.269 8.240 -0.195 -0.241 0.545 97 G N 2.195 111.024 108.800 0.049 0.000 2.531 97 G HA2 0.364 nan 3.960 nan 0.000 0.253 97 G HA3 0.364 nan 3.960 nan 0.000 0.253 97 G C -0.409 174.587 174.900 0.159 0.000 1.439 97 G CA -1.124 44.020 45.100 0.073 0.000 1.056 97 G HN -0.028 8.276 8.290 0.023 0.000 0.555 98 G N -0.533 108.332 108.800 0.109 0.000 2.614 98 G HA2 -0.458 nan 3.960 nan 0.000 0.303 98 G HA3 -0.458 nan 3.960 nan 0.000 0.303 98 G C 1.059 176.047 174.900 0.147 0.000 1.270 98 G CA 0.558 45.724 45.100 0.110 0.000 0.988 98 G HN -0.576 7.756 8.290 0.070 0.000 0.551 99 G N 1.014 109.921 108.800 0.179 0.000 2.501 99 G HA2 -0.175 nan 3.960 nan 0.000 0.220 99 G HA3 -0.175 nan 3.960 nan 0.000 0.220 99 G C 0.227 175.198 174.900 0.118 0.000 1.114 99 G CA 1.587 46.829 45.100 0.237 0.000 0.757 99 G HN 0.329 8.724 8.290 0.175 0.000 0.559 100 Y N -1.049 119.355 120.300 0.173 0.000 2.546 100 Y HA -0.124 nan 4.550 nan 0.000 0.287 100 Y C -0.038 175.883 175.900 0.035 0.000 1.158 100 Y CA 0.587 58.711 58.100 0.040 0.000 1.307 100 Y CB 0.090 38.540 38.460 -0.017 0.000 1.036 100 Y HN -0.705 7.719 8.280 0.324 0.051 0.532 101 L N -4.530 116.773 121.223 0.134 0.000 4.179 101 L HA -0.599 nan 4.340 nan 0.000 0.418 101 L C 0.533 177.362 176.870 -0.067 0.000 1.168 101 L CA 0.656 55.518 54.840 0.037 0.000 0.972 101 L CB -2.651 39.439 42.059 0.051 0.000 2.005 101 L HN 0.469 8.608 8.230 0.153 0.184 0.935 102 G N -4.660 104.107 108.800 -0.055 0.000 2.168 102 G HA2 -0.492 nan 3.960 nan 0.000 0.263 102 G HA3 -0.492 nan 3.960 nan 0.000 0.263 102 G C 0.337 175.032 174.900 -0.342 0.000 0.977 102 G CA 1.437 46.441 45.100 -0.160 0.000 0.659 102 G HN 0.259 8.523 8.290 0.037 0.048 0.533 103 V N -7.133 112.536 119.914 -0.408 0.000 3.562 103 V HA 0.425 nan 4.120 nan 0.000 0.270 103 V C -0.812 174.735 176.094 -0.910 0.000 1.418 103 V CA -0.813 61.003 62.300 -0.807 0.000 1.033 103 V CB 0.948 32.108 31.823 -1.105 0.000 0.820 103 V HN -0.608 7.389 8.190 -0.228 0.057 0.441 104 F N -1.682 118.178 119.950 -0.150 0.000 2.664 104 F HA 0.278 nan 4.527 nan 0.000 0.329 104 F C -0.694 175.018 175.800 -0.147 0.000 1.090 104 F CA -1.355 56.568 58.000 -0.129 0.000 0.978 104 F CB 3.633 42.577 39.000 -0.093 0.000 1.378 104 F HN -0.941 7.327 8.300 -0.053 0.000 0.495 105 N N -1.661 117.047 118.700 0.014 0.000 2.113 105 N HA 0.097 nan 4.740 nan 0.000 0.223 105 N C -1.436 173.881 175.510 -0.322 0.000 1.310 105 N CA 0.097 52.960 53.050 -0.313 0.000 0.896 105 N CB 2.578 40.933 38.487 -0.220 0.000 1.097 105 N HN 0.634 9.087 8.380 0.123 0.000 0.507 106 S N -3.078 112.599 115.700 -0.039 0.000 2.588 106 S HA 0.127 nan 4.470 nan 0.000 0.269 106 S C -1.255 173.315 174.600 -0.049 0.000 1.157 106 S CA -0.873 57.340 58.200 0.022 0.000 0.824 106 S CB 2.701 65.888 63.200 -0.023 0.000 1.126 106 S HN -0.925 7.402 8.310 0.029 0.000 0.464 107 A N -0.520 122.269 122.820 -0.053 0.000 2.251 107 A HA 0.078 nan 4.320 nan 0.000 0.209 107 A C -0.151 177.409 177.584 -0.041 0.000 1.187 107 A CA 0.943 52.904 52.037 -0.128 0.000 0.823 107 A CB 0.092 19.120 19.000 0.047 0.000 0.846 107 A HN 0.628 8.808 8.150 0.049 0.000 0.486 108 E N -2.299 117.896 120.200 -0.008 0.000 2.231 108 E HA 0.096 nan 4.350 nan 0.000 0.277 108 E C -1.567 175.052 176.600 0.031 0.000 0.999 108 E CA -1.499 54.921 56.400 0.033 0.000 0.827 108 E CB 0.803 30.529 29.700 0.045 0.000 1.101 108 E HN -0.232 8.047 8.360 -0.009 0.075 0.393 109 Y N 3.849 124.122 120.300 -0.045 0.000 2.650 109 Y HA -0.208 nan 4.550 nan 0.000 0.331 109 Y C -0.714 175.175 175.900 -0.019 0.000 1.165 109 Y CA 1.430 59.505 58.100 -0.042 0.000 1.473 109 Y CB 0.448 38.891 38.460 -0.028 0.000 1.224 109 Y HN 0.195 8.594 8.280 0.198 0.000 0.533 110 D N 8.944 129.118 120.400 -0.377 0.000 2.420 110 D HA 0.296 nan 4.640 nan 0.000 0.255 110 D C -0.112 175.969 176.300 -0.366 0.000 1.185 110 D CA -1.811 52.049 54.000 -0.233 0.000 0.904 110 D CB 0.889 41.615 40.800 -0.123 0.000 1.102 110 D HN 0.389 8.438 8.370 -0.536 0.000 0.534 111 K N 3.992 124.231 120.400 -0.269 0.000 2.211 111 K HA -0.323 nan 4.320 nan 0.000 0.204 111 K C 1.691 178.243 176.600 -0.080 0.000 1.047 111 K CA 2.603 58.793 56.287 -0.161 0.000 0.935 111 K CB -0.633 31.914 32.500 0.079 0.000 0.728 111 K HN 0.448 8.642 8.250 -0.094 0.000 0.452 112 T N -4.683 109.836 114.554 -0.060 0.000 3.007 112 T HA -0.027 nan 4.350 nan 0.000 0.270 112 T C 1.330 176.002 174.700 -0.047 0.000 1.107 112 T CA 2.345 64.424 62.100 -0.035 0.000 1.118 112 T CB -0.864 67.988 68.868 -0.027 0.000 0.889 112 T HN -0.196 8.186 8.240 -0.062 -0.180 0.506 113 T N 2.847 117.361 114.554 -0.068 0.000 2.867 113 T HA -0.089 nan 4.350 nan 0.000 0.268 113 T C 0.432 175.101 174.700 -0.051 0.000 1.057 113 T CA 2.048 64.111 62.100 -0.062 0.000 1.136 113 T CB -0.039 68.820 68.868 -0.016 0.000 0.874 113 T HN -0.525 7.511 8.240 -0.096 0.146 0.466 114 Q N -1.822 117.959 119.800 -0.031 0.000 2.437 114 Q HA -0.475 nan 4.340 nan 0.000 0.354 114 Q C -1.760 174.246 176.000 0.011 0.000 1.402 114 Q CA 0.704 56.511 55.803 0.008 0.000 1.020 114 Q CB -1.565 27.191 28.738 0.030 0.000 1.220 114 Q HN -0.424 7.787 8.270 -0.054 0.027 0.368 115 T N -1.885 112.690 114.554 0.035 0.000 2.993 115 T HA 0.342 nan 4.350 nan 0.000 0.312 115 T C -2.412 172.389 174.700 0.169 0.000 1.115 115 T CA -0.291 61.825 62.100 0.026 0.000 1.027 115 T CB 3.416 72.169 68.868 -0.193 0.000 1.116 115 T HN -0.406 7.871 8.240 0.061 0.000 0.464 116 V N 4.887 124.891 119.914 0.150 0.000 2.448 116 V HA 0.895 nan 4.120 nan 0.000 0.295 116 V C -2.183 174.049 176.094 0.231 0.000 1.025 116 V CA -1.722 60.710 62.300 0.220 0.000 0.859 116 V CB 2.427 34.356 31.823 0.177 0.000 0.988 116 V HN 0.342 8.587 8.190 0.092 0.000 0.431 117 A N 7.081 130.094 122.820 0.322 0.000 2.498 117 A HA 0.944 nan 4.320 nan 0.000 0.298 117 A C -2.425 175.316 177.584 0.262 0.000 1.075 117 A CA -1.772 50.430 52.037 0.276 0.000 0.714 117 A CB 3.893 23.047 19.000 0.257 0.000 1.299 117 A HN 0.669 8.932 8.150 0.372 0.110 0.407 118 V N 1.654 121.729 119.914 0.267 0.000 2.350 118 V HA 0.508 nan 4.120 nan 0.000 0.285 118 V C -1.471 174.628 176.094 0.008 0.000 1.014 118 V CA -1.275 61.126 62.300 0.168 0.000 0.831 118 V CB 0.586 32.601 31.823 0.321 0.000 1.000 118 V HN 0.576 8.956 8.190 0.317 0.000 0.433 119 E N 6.655 126.762 120.200 -0.156 0.000 2.248 119 E HA 0.782 nan 4.350 nan 0.000 0.272 119 E C -1.126 175.065 176.600 -0.683 0.000 1.008 119 E CA -2.640 53.630 56.400 -0.216 0.000 0.856 119 E CB 2.626 32.317 29.700 -0.015 0.000 1.120 119 E HN 0.574 8.870 8.360 -0.107 0.000 0.397 120 F N -0.122 119.866 119.950 0.063 0.000 2.564 120 F HA 0.276 nan 4.527 nan 0.000 0.368 120 F C -1.430 174.512 175.800 0.238 0.000 1.127 120 F CA -1.454 56.517 58.000 -0.049 0.000 1.170 120 F CB 0.668 39.607 39.000 -0.101 0.000 1.397 120 F HN 0.553 8.949 8.300 0.160 0.000 0.493 121 D N 4.364 124.870 120.400 0.176 0.000 2.316 121 D HA 0.283 nan 4.640 nan 0.000 0.245 121 D C 0.112 176.602 176.300 0.317 0.000 1.171 121 D CA -0.771 53.321 54.000 0.154 0.000 0.856 121 D CB 2.091 42.760 40.800 -0.220 0.000 1.090 121 D HN -0.039 8.300 8.370 -0.051 0.000 0.476 122 T N 1.903 116.695 114.554 0.397 0.000 3.069 122 T HA 0.309 nan 4.350 nan 0.000 0.252 122 T C -0.790 174.120 174.700 0.348 0.000 1.053 122 T CA -0.794 61.509 62.100 0.338 0.000 0.964 122 T CB 0.280 69.356 68.868 0.346 0.000 1.005 122 T HN 0.155 8.636 8.240 0.402 0.000 0.532 123 F N 2.119 122.183 119.950 0.190 0.000 2.561 123 F HA 0.312 nan 4.527 nan 0.000 0.313 123 F C -2.615 173.299 175.800 0.190 0.000 1.126 123 F CA -1.093 57.007 58.000 0.167 0.000 0.918 123 F CB 3.682 42.760 39.000 0.129 0.000 1.199 123 F HN -0.452 8.389 8.300 0.419 -0.289 0.444 124 Y N 8.133 128.095 120.300 -0.564 0.000 2.531 124 Y HA -0.102 nan 4.550 nan 0.000 0.347 124 Y C -1.615 173.925 175.900 -0.600 0.000 1.024 124 Y CA -0.337 57.497 58.100 -0.444 0.000 1.306 124 Y CB 0.049 38.278 38.460 -0.386 0.000 1.149 124 Y HN 0.235 8.213 8.280 -0.503 0.000 0.527 125 N N 8.947 127.107 118.700 -0.898 0.000 2.546 125 N HA 0.173 nan 4.740 nan 0.000 0.238 125 N C -0.473 174.164 175.510 -1.455 0.000 0.984 125 N CA -0.984 51.418 53.050 -1.079 0.000 0.935 125 N CB 0.822 38.531 38.487 -1.297 0.000 1.122 125 N HN 0.251 8.566 8.380 -0.625 -0.310 0.510 126 A N 4.586 126.573 122.820 -1.388 0.000 1.997 126 A HA -0.364 nan 4.320 nan 0.000 0.221 126 A C 0.772 178.025 177.584 -0.552 0.000 1.172 126 A CA 3.163 54.610 52.037 -0.983 0.000 0.645 126 A CB -0.337 18.369 19.000 -0.490 0.000 0.813 126 A HN 0.415 7.869 8.150 -1.159 0.000 0.454 127 A N -2.933 119.525 122.820 -0.602 0.000 2.067 127 A HA -0.154 nan 4.320 nan 0.000 0.219 127 A C 0.635 178.172 177.584 -0.079 0.000 1.158 127 A CA 1.619 53.489 52.037 -0.279 0.000 0.661 127 A CB -0.508 18.407 19.000 -0.141 0.000 0.801 127 A HN -0.061 7.585 8.150 -0.786 0.032 0.452 128 W N -8.031 113.207 121.300 -0.103 0.000 1.607 128 W HA 0.249 nan 4.660 nan 0.000 0.182 128 W C -0.859 175.640 176.519 -0.032 0.000 0.797 128 W CA -1.454 55.857 57.345 -0.057 0.000 0.869 128 W CB 0.975 30.398 29.460 -0.061 0.000 0.804 128 W HN -0.368 7.202 8.180 -0.949 0.041 0.549 129 D N 4.029 124.301 120.400 -0.213 0.000 2.360 129 D HA 0.221 nan 4.640 nan 0.000 0.242 129 D C -1.562 174.792 176.300 0.090 0.000 1.184 129 D CA -0.019 54.008 54.000 0.046 0.000 0.930 129 D CB -0.384 40.445 40.800 0.049 0.000 1.161 129 D HN 0.003 7.940 8.370 -0.722 0.000 0.447 130 P HA 0.001 nan 4.420 nan 0.000 0.262 130 P C 0.649 177.950 177.300 0.002 0.000 1.182 130 P CA 0.796 63.855 63.100 -0.068 0.000 0.761 130 P CB 0.428 31.982 31.700 -0.243 0.000 0.795 131 S N 4.122 119.816 115.700 -0.010 0.000 2.402 131 S HA -0.401 nan 4.470 nan 0.000 0.233 131 S C 0.895 175.366 174.600 -0.216 0.000 1.030 131 S CA 3.633 61.795 58.200 -0.064 0.000 1.003 131 S CB -0.144 63.036 63.200 -0.033 0.000 0.813 131 S HN 0.615 8.923 8.310 -0.003 0.000 0.477 132 N N -2.465 116.130 118.700 -0.174 0.000 2.519 132 N HA -0.204 nan 4.740 nan 0.000 0.186 132 N C 0.703 176.041 175.510 -0.286 0.000 1.062 132 N CA 0.376 53.318 53.050 -0.181 0.000 0.910 132 N CB -0.845 37.583 38.487 -0.098 0.000 0.958 132 N HN -0.129 8.154 8.380 -0.120 0.025 0.445 133 R N -4.495 115.719 120.500 -0.476 0.000 3.989 133 R HA -0.353 nan 4.340 nan 0.000 0.377 133 R C -0.780 175.385 176.300 -0.225 0.000 1.158 133 R CA 1.244 56.939 56.100 -0.675 0.000 1.035 133 R CB -2.272 27.560 30.300 -0.780 0.000 1.557 133 R HN -0.242 7.579 8.270 -0.452 0.178 0.551 134 D N -0.284 120.066 120.400 -0.083 0.000 2.313 134 D HA 0.107 nan 4.640 nan 0.000 0.247 134 D C -0.039 176.421 176.300 0.267 0.000 1.094 134 D CA -0.016 54.015 54.000 0.051 0.000 0.925 134 D CB 0.866 41.704 40.800 0.063 0.000 1.188 134 D HN -0.157 8.464 8.370 -0.116 -0.320 0.430 135 R N -0.237 120.396 120.500 0.221 0.000 2.641 135 R HA 0.420 nan 4.340 nan 0.000 0.269 135 R C -0.282 176.320 176.300 0.503 0.000 1.074 135 R CA 0.980 57.257 56.100 0.296 0.000 1.133 135 R CB 0.729 31.012 30.300 -0.029 0.000 1.029 135 R HN 0.529 8.853 8.270 0.090 0.000 0.488 136 H N -3.917 115.453 119.070 0.499 0.000 2.981 136 H HA 0.679 nan 4.556 nan 0.000 0.327 136 H C -2.282 173.204 175.328 0.263 0.000 1.342 136 H CA -1.638 54.645 56.048 0.392 0.000 1.123 136 H CB 2.832 32.721 29.762 0.213 0.000 1.851 136 H HN 0.179 8.537 8.280 0.130 0.000 0.531 137 I N -1.153 119.472 120.570 0.091 0.000 2.460 137 I HA 0.400 nan 4.170 nan 0.000 0.298 137 I C -1.274 174.826 176.117 -0.028 0.000 0.989 137 I CA -1.237 59.922 61.300 -0.234 0.000 1.173 137 I CB 2.159 40.018 38.000 -0.234 0.000 1.338 137 I HN 0.515 8.849 8.210 0.206 0.000 0.456 138 G N 3.605 112.346 108.800 -0.099 0.000 2.704 138 G HA2 0.763 nan 3.960 nan 0.000 0.293 138 G HA3 0.763 nan 3.960 nan 0.000 0.293 138 G C -2.680 172.228 174.900 0.014 0.000 1.421 138 G CA -0.617 44.510 45.100 0.044 0.000 0.870 138 G HN 0.148 8.264 8.290 -0.290 0.000 0.492 139 I N 0.710 121.316 120.570 0.059 0.000 2.355 139 I HA 0.420 nan 4.170 nan 0.000 0.288 139 I C -1.894 174.268 176.117 0.074 0.000 0.999 139 I CA -0.945 60.406 61.300 0.086 0.000 1.163 139 I CB 1.511 39.572 38.000 0.103 0.000 1.316 139 I HN 0.421 8.673 8.210 0.070 0.000 0.454 140 D N 8.077 128.530 120.400 0.088 0.000 2.192 140 D HA 0.350 nan 4.640 nan 0.000 0.246 140 D C -1.764 174.576 176.300 0.067 0.000 1.042 140 D CA -1.180 52.816 54.000 -0.008 0.000 0.847 140 D CB 2.054 42.800 40.800 -0.090 0.000 1.186 140 D HN 0.810 9.158 8.370 0.139 0.106 0.461 141 V N 0.573 120.475 119.914 -0.020 0.000 2.445 141 V HA 0.238 nan 4.120 nan 0.000 0.283 141 V C -0.427 175.638 176.094 -0.048 0.000 1.014 141 V CA -1.355 60.994 62.300 0.081 0.000 0.852 141 V CB 0.173 32.097 31.823 0.168 0.000 1.021 141 V HN 0.476 8.604 8.190 -0.103 0.000 0.435 142 N N 4.679 123.364 118.700 -0.025 0.000 2.714 142 N HA -0.476 nan 4.740 nan 0.000 0.250 142 N C -1.692 173.580 175.510 -0.397 0.000 1.117 142 N CA 1.547 54.479 53.050 -0.196 0.000 0.719 142 N CB -0.221 37.852 38.487 -0.689 0.000 1.081 142 N HN 0.618 9.141 8.380 0.239 0.000 0.557 143 S N -5.312 109.903 115.700 -0.808 0.000 2.586 143 S HA 0.268 nan 4.470 nan 0.000 0.277 143 S C -1.880 172.015 174.600 -1.175 0.000 1.131 143 S CA -1.333 56.428 58.200 -0.732 0.000 0.848 143 S CB 1.979 64.992 63.200 -0.311 0.000 1.091 143 S HN -0.801 6.748 8.310 -1.216 0.031 0.453 144 I N 0.927 120.985 120.570 -0.853 0.000 3.428 144 I HA -0.090 nan 4.170 nan 0.000 0.286 144 I C -0.968 174.803 176.117 -0.577 0.000 1.287 144 I CA -0.953 59.883 61.300 -0.773 0.000 1.396 144 I CB 0.848 38.322 38.000 -0.876 0.000 1.062 144 I HN 0.150 7.994 8.210 -0.610 0.000 0.471 145 K N 1.726 121.878 120.400 -0.414 0.000 2.250 145 K HA -0.024 nan 4.320 nan 0.000 0.280 145 K C -0.880 175.676 176.600 -0.074 0.000 1.098 145 K CA -0.606 55.616 56.287 -0.108 0.000 0.916 145 K CB -0.133 32.363 32.500 -0.008 0.000 1.209 145 K HN -0.569 7.367 8.250 -0.429 0.056 0.461 146 S N 3.981 119.683 115.700 0.003 0.000 2.558 146 S HA -0.149 nan 4.470 nan 0.000 0.287 146 S C 1.309 175.926 174.600 0.030 0.000 1.321 146 S CA 0.830 59.043 58.200 0.020 0.000 1.048 146 S CB 0.483 63.741 63.200 0.096 0.000 0.844 146 S HN 0.004 8.361 8.310 0.079 0.000 0.512 147 V N -2.645 117.290 119.914 0.034 0.000 2.951 147 V HA 0.083 nan 4.120 nan 0.000 0.255 147 V C -0.175 175.947 176.094 0.046 0.000 1.088 147 V CA 0.372 62.697 62.300 0.041 0.000 1.109 147 V CB 0.465 32.319 31.823 0.052 0.000 0.724 147 V HN 0.674 8.884 8.190 0.033 0.000 0.471 148 N N -2.560 116.174 118.700 0.057 0.000 2.446 148 N HA 0.286 nan 4.740 nan 0.000 0.272 148 N C -2.932 172.625 175.510 0.077 0.000 1.127 148 N CA -0.036 53.050 53.050 0.060 0.000 0.896 148 N CB 3.295 41.817 38.487 0.059 0.000 1.658 148 N HN -0.639 7.747 8.380 0.062 0.031 0.483 149 T N -3.501 111.102 114.554 0.081 0.000 2.865 149 T HA 0.654 nan 4.350 nan 0.000 0.294 149 T C -2.160 172.611 174.700 0.118 0.000 1.119 149 T CA -1.505 60.667 62.100 0.121 0.000 1.007 149 T CB 3.627 72.567 68.868 0.120 0.000 1.225 149 T HN -0.246 8.034 8.240 0.066 0.000 0.515 150 K N 0.850 121.349 120.400 0.165 0.000 2.553 150 K HA 0.378 nan 4.320 nan 0.000 0.250 150 K C -1.356 175.382 176.600 0.229 0.000 0.953 150 K CA -0.961 55.429 56.287 0.171 0.000 0.800 150 K CB 3.265 35.862 32.500 0.163 0.000 1.243 150 K HN 0.504 8.882 8.250 0.214 0.000 0.435 151 S N 6.929 122.757 115.700 0.214 0.000 2.566 151 S HA 0.126 nan 4.470 nan 0.000 0.280 151 S C -0.441 174.290 174.600 0.219 0.000 1.343 151 S CA 2.249 60.588 58.200 0.231 0.000 1.036 151 S CB 0.434 63.735 63.200 0.169 0.000 0.866 151 S HN 0.269 8.685 8.310 0.177 0.000 0.526 152 W N 4.535 125.776 121.300 -0.098 0.000 3.624 152 W HA 0.132 nan 4.660 nan 0.000 0.312 152 W C -2.625 173.818 176.519 -0.126 0.000 1.203 152 W CA -0.560 56.522 57.345 -0.439 0.000 1.225 152 W CB 3.007 32.219 29.460 -0.413 0.000 1.321 152 W HN 0.044 8.367 8.180 0.238 0.000 0.506 153 K N 6.958 127.209 120.400 -0.249 0.000 2.262 153 K HA 0.129 nan 4.320 nan 0.000 0.282 153 K C -0.855 175.433 176.600 -0.521 0.000 1.066 153 K CA -1.423 54.700 56.287 -0.274 0.000 0.901 153 K CB 0.232 32.736 32.500 0.007 0.000 1.089 153 K HN -0.212 8.024 8.250 -0.023 0.000 0.476 154 L N 4.209 124.968 121.223 -0.772 0.000 2.360 154 L HA 0.003 nan 4.340 nan 0.000 0.276 154 L C -0.473 176.198 176.870 -0.332 0.000 1.121 154 L CA 0.099 54.560 54.840 -0.632 0.000 0.845 154 L CB 0.759 42.441 42.059 -0.627 0.000 1.143 154 L HN 0.411 8.220 8.230 -0.702 0.000 0.452 155 Q N 7.210 126.804 119.800 -0.344 0.000 2.465 155 Q HA 0.042 nan 4.340 nan 0.000 0.237 155 Q C -0.992 174.857 176.000 -0.251 0.000 1.051 155 Q CA -1.399 54.148 55.803 -0.427 0.000 0.874 155 Q CB 0.663 28.891 28.738 -0.851 0.000 1.207 155 Q HN -0.180 7.963 8.270 -0.211 0.000 0.508 156 N N 4.239 122.826 118.700 -0.187 0.000 2.411 156 N HA -0.361 nan 4.740 nan 0.000 0.261 156 N C 0.733 176.173 175.510 -0.118 0.000 1.248 156 N CA 1.349 54.321 53.050 -0.130 0.000 0.885 156 N CB 0.058 38.460 38.487 -0.142 0.000 1.062 156 N HN 0.362 8.620 8.380 -0.203 0.000 0.471 157 G N 6.262 115.011 108.800 -0.084 0.000 2.179 157 G HA2 -0.486 nan 3.960 nan 0.000 0.260 157 G HA3 -0.486 nan 3.960 nan 0.000 0.260 157 G C -0.780 174.078 174.900 -0.070 0.000 0.977 157 G CA 0.095 45.152 45.100 -0.071 0.000 0.641 157 G HN 0.702 8.952 8.290 -0.067 0.000 0.533 158 E N 1.485 121.633 120.200 -0.087 0.000 2.242 158 E HA 0.245 nan 4.350 nan 0.000 0.275 158 E C -0.966 175.629 176.600 -0.008 0.000 1.002 158 E CA -1.304 55.058 56.400 -0.063 0.000 0.841 158 E CB 1.525 31.126 29.700 -0.164 0.000 1.109 158 E HN -0.472 7.754 8.360 -0.106 0.070 0.394 159 E N -0.576 119.624 120.200 0.001 0.000 2.249 159 E HA 0.314 nan 4.350 nan 0.000 0.280 159 E C -1.385 175.177 176.600 -0.063 0.000 1.016 159 E CA -1.294 55.063 56.400 -0.072 0.000 0.830 159 E CB 0.825 30.495 29.700 -0.051 0.000 1.081 159 E HN 0.167 8.534 8.360 0.012 0.000 0.395 160 A N 3.626 126.230 122.820 -0.360 0.000 2.342 160 A HA 0.388 nan 4.320 nan 0.000 0.323 160 A C -1.776 175.580 177.584 -0.380 0.000 1.125 160 A CA -1.378 50.355 52.037 -0.507 0.000 0.785 160 A CB 2.660 21.079 19.000 -0.969 0.000 1.221 160 A HN 0.907 8.715 8.150 -0.570 0.000 0.463 161 N N 2.642 121.184 118.700 -0.263 0.000 2.426 161 N HA 0.636 nan 4.740 nan 0.000 0.275 161 N C -1.429 173.932 175.510 -0.249 0.000 1.019 161 N CA -0.321 52.615 53.050 -0.190 0.000 0.941 161 N CB 1.756 40.176 38.487 -0.111 0.000 1.123 161 N HN 0.025 8.253 8.380 -0.253 0.000 0.486 162 V N 4.167 123.856 119.914 -0.375 0.000 2.604 162 V HA 0.721 nan 4.120 nan 0.000 0.305 162 V C -1.586 174.255 176.094 -0.422 0.000 1.043 162 V CA -1.100 60.922 62.300 -0.464 0.000 0.888 162 V CB 2.841 34.148 31.823 -0.859 0.000 0.995 162 V HN 0.842 8.788 8.190 -0.406 0.000 0.429 163 V N 6.227 126.017 119.914 -0.207 0.000 2.531 163 V HA 0.744 nan 4.120 nan 0.000 0.301 163 V C -1.582 174.489 176.094 -0.038 0.000 1.034 163 V CA -1.067 61.169 62.300 -0.108 0.000 0.865 163 V CB 2.384 34.172 31.823 -0.059 0.000 0.995 163 V HN 0.294 8.401 8.190 -0.139 0.000 0.424 164 I N 6.448 127.024 120.570 0.010 0.000 2.418 164 I HA 0.664 nan 4.170 nan 0.000 0.287 164 I C -2.282 173.861 176.117 0.043 0.000 1.008 164 I CA -1.109 60.234 61.300 0.071 0.000 1.104 164 I CB 2.489 40.572 38.000 0.138 0.000 1.264 164 I HN 0.745 8.967 8.210 0.020 0.000 0.438 165 A N 6.966 129.768 122.820 -0.030 0.000 2.380 165 A HA 0.975 nan 4.320 nan 0.000 0.315 165 A C -2.836 174.616 177.584 -0.221 0.000 1.101 165 A CA -2.288 49.662 52.037 -0.146 0.000 0.771 165 A CB 3.789 22.727 19.000 -0.103 0.000 1.287 165 A HN 0.532 8.679 8.150 -0.005 0.000 0.436 166 F N 1.319 120.900 119.950 -0.615 0.000 2.536 166 F HA 0.532 nan 4.527 nan 0.000 0.322 166 F C -2.552 173.067 175.800 -0.302 0.000 1.144 166 F CA -1.559 56.130 58.000 -0.518 0.000 0.924 166 F CB 3.857 42.348 39.000 -0.849 0.000 1.181 166 F HN 0.594 8.606 8.300 -0.481 0.000 0.438 167 N N 7.631 125.834 118.700 -0.829 0.000 2.457 167 N HA 0.301 nan 4.740 nan 0.000 0.250 167 N C -0.196 174.850 175.510 -0.774 0.000 0.982 167 N CA -1.319 51.387 53.050 -0.574 0.000 0.941 167 N CB 1.505 39.772 38.487 -0.367 0.000 1.120 167 N HN 0.204 8.040 8.380 -0.906 0.000 0.505 168 A N 7.516 130.123 122.820 -0.355 0.000 1.978 168 A HA -0.210 nan 4.320 nan 0.000 0.220 168 A C 1.007 178.520 177.584 -0.119 0.000 1.170 168 A CA 2.720 54.694 52.037 -0.105 0.000 0.636 168 A CB -0.254 18.806 19.000 0.101 0.000 0.810 168 A HN 0.866 9.262 8.150 -0.176 -0.351 0.448 169 A N -2.415 120.323 122.820 -0.137 0.000 1.968 169 A HA -0.149 nan 4.320 nan 0.000 0.217 169 A C 1.234 178.748 177.584 -0.116 0.000 1.169 169 A CA 2.229 54.208 52.037 -0.096 0.000 0.638 169 A CB 0.352 19.304 19.000 -0.080 0.000 0.812 169 A HN 0.124 8.410 8.150 -0.156 -0.230 0.446 170 T N -7.364 107.078 114.554 -0.186 0.000 3.001 170 T HA 0.187 nan 4.350 nan 0.000 0.251 170 T C 0.832 175.422 174.700 -0.183 0.000 1.040 170 T CA -0.702 61.301 62.100 -0.162 0.000 0.985 170 T CB 0.801 69.575 68.868 -0.158 0.000 1.011 170 T HN -0.623 7.645 8.240 -0.256 -0.182 0.509 171 N N -1.345 117.162 118.700 -0.321 0.000 2.776 171 N HA -0.398 nan 4.740 nan 0.000 0.250 171 N C -1.860 173.515 175.510 -0.225 0.000 1.112 171 N CA 1.081 53.973 53.050 -0.263 0.000 0.733 171 N CB -0.776 37.733 38.487 0.037 0.000 1.097 171 N HN 0.132 8.259 8.380 -0.421 0.000 0.558 172 V N -1.981 117.694 119.914 -0.397 0.000 2.439 172 V HA 0.535 nan 4.120 nan 0.000 0.282 172 V C -1.542 174.442 176.094 -0.183 0.000 1.039 172 V CA -0.552 61.632 62.300 -0.194 0.000 0.913 172 V CB 1.264 32.995 31.823 -0.154 0.000 0.983 172 V HN -0.817 7.017 8.190 -0.554 0.024 0.460 173 L N 9.466 130.731 121.223 0.070 0.000 2.287 173 L HA 0.734 nan 4.340 nan 0.000 0.287 173 L C -1.783 175.137 176.870 0.084 0.000 1.022 173 L CA -1.137 53.811 54.840 0.178 0.000 0.814 173 L CB 3.039 45.288 42.059 0.317 0.000 1.217 173 L HN 0.795 9.082 8.230 0.095 0.000 0.420 174 T N 9.248 123.827 114.554 0.042 0.000 2.885 174 T HA 0.641 nan 4.350 nan 0.000 0.285 174 T C -1.631 173.105 174.700 0.061 0.000 1.019 174 T CA -0.719 61.402 62.100 0.035 0.000 1.010 174 T CB 2.428 71.293 68.868 -0.005 0.000 1.022 174 T HN 0.787 9.037 8.240 0.017 0.000 0.466 175 V N 3.665 123.622 119.914 0.072 0.000 2.735 175 V HA 0.720 nan 4.120 nan 0.000 0.310 175 V C -1.696 174.444 176.094 0.076 0.000 1.061 175 V CA -1.492 60.863 62.300 0.093 0.000 0.913 175 V CB 3.008 34.899 31.823 0.113 0.000 1.005 175 V HN 0.905 9.134 8.190 0.065 0.000 0.428 176 S N 3.411 119.149 115.700 0.063 0.000 2.575 176 S HA 0.816 nan 4.470 nan 0.000 0.278 176 S C -2.480 172.137 174.600 0.028 0.000 1.139 176 S CA -0.510 57.719 58.200 0.048 0.000 0.954 176 S CB 2.944 66.149 63.200 0.009 0.000 1.054 176 S HN 0.292 8.633 8.310 0.052 0.000 0.483 177 L N 5.185 126.446 121.223 0.063 0.000 2.356 177 L HA 0.699 nan 4.340 nan 0.000 0.277 177 L C -2.451 174.398 176.870 -0.036 0.000 0.996 177 L CA -1.011 53.820 54.840 -0.015 0.000 0.822 177 L CB 3.372 45.435 42.059 0.008 0.000 1.256 177 L HN 0.842 9.146 8.230 0.124 0.000 0.413 178 T N 7.825 122.286 114.554 -0.155 0.000 2.861 178 T HA 0.674 nan 4.350 nan 0.000 0.287 178 T C -1.581 173.020 174.700 -0.166 0.000 1.003 178 T CA -0.488 61.544 62.100 -0.114 0.000 0.977 178 T CB 2.331 71.160 68.868 -0.064 0.000 0.996 178 T HN 0.448 8.564 8.240 -0.207 0.000 0.448 179 Y N 3.898 124.228 120.300 0.049 0.000 2.457 179 Y HA 0.390 nan 4.550 nan 0.000 0.333 179 Y C -1.475 174.427 175.900 0.002 0.000 1.119 179 Y CA -2.094 56.023 58.100 0.028 0.000 1.143 179 Y CB 0.729 39.237 38.460 0.079 0.000 1.230 179 Y HN 0.744 8.994 8.280 0.128 0.107 0.469 180 P HA -0.084 nan 4.420 nan 0.000 0.218 180 P C -1.345 175.992 177.300 0.062 0.000 1.152 180 P CA 1.476 64.624 63.100 0.081 0.000 0.826 180 P CB 0.412 32.145 31.700 0.054 0.000 0.790 189 T N 9.185 123.767 114.554 0.047 0.000 2.786 189 T HA 0.450 nan 4.350 nan 0.000 0.283 189 T C -1.242 173.393 174.700 -0.109 0.000 0.992 189 T CA -0.475 61.611 62.100 -0.022 0.000 0.954 189 T CB 1.396 70.322 68.868 0.097 0.000 0.934 189 T HN 0.138 8.447 8.240 0.115 0.000 0.440 190 S N 5.432 120.965 115.700 -0.279 0.000 2.566 190 S HA 0.739 nan 4.470 nan 0.000 0.298 190 S C -1.154 173.163 174.600 -0.472 0.000 1.083 190 S CA -0.878 57.168 58.200 -0.257 0.000 0.978 190 S CB 3.238 66.371 63.200 -0.111 0.000 1.073 190 S HN 0.298 8.441 8.310 -0.277 0.000 0.491 191 Y N -0.834 119.506 120.300 0.066 0.000 2.442 191 Y HA 0.162 nan 4.550 nan 0.000 0.344 191 Y C -1.324 174.606 175.900 0.050 0.000 0.976 191 Y CA -1.006 57.146 58.100 0.086 0.000 1.040 191 Y CB 3.674 42.214 38.460 0.133 0.000 1.228 191 Y HN 0.654 9.004 8.280 0.116 0.000 0.451 192 T N 4.630 119.297 114.554 0.189 0.000 2.906 192 T HA 0.919 nan 4.350 nan 0.000 0.295 192 T C -2.521 172.247 174.700 0.114 0.000 1.061 192 T CA -1.503 60.667 62.100 0.118 0.000 1.000 192 T CB 1.900 70.807 68.868 0.065 0.000 1.103 192 T HN 0.047 8.405 8.240 0.196 0.000 0.486 193 L N 3.340 124.616 121.223 0.088 0.000 2.513 193 L HA 0.634 nan 4.340 nan 0.000 0.261 193 L C -3.209 173.699 176.870 0.064 0.000 0.945 193 L CA -0.169 54.717 54.840 0.078 0.000 0.848 193 L CB 3.929 46.035 42.059 0.077 0.000 1.334 193 L HN 0.401 8.679 8.230 0.079 0.000 0.407 194 S N 5.639 121.372 115.700 0.055 0.000 2.599 194 S HA 0.776 nan 4.470 nan 0.000 0.287 194 S C -2.186 172.444 174.600 0.051 0.000 1.105 194 S CA -0.783 57.445 58.200 0.047 0.000 0.899 194 S CB 2.571 65.785 63.200 0.024 0.000 1.100 194 S HN 0.014 8.357 8.310 0.055 0.000 0.482 195 D N 0.043 120.477 120.400 0.056 0.000 2.728 195 D HA 0.075 nan 4.640 nan 0.000 0.249 195 D C -2.118 174.224 176.300 0.071 0.000 1.225 195 D CA 0.014 54.049 54.000 0.060 0.000 0.748 195 D CB 3.244 44.088 40.800 0.073 0.000 1.326 195 D HN -0.142 8.263 8.370 0.058 0.000 0.426 196 V N 1.546 121.497 119.914 0.061 0.000 2.408 196 V HA 0.515 nan 4.120 nan 0.000 0.267 196 V C -0.449 175.718 176.094 0.122 0.000 1.047 196 V CA -0.278 62.064 62.300 0.071 0.000 0.937 196 V CB 0.284 32.128 31.823 0.035 0.000 0.999 196 V HN 0.168 8.388 8.190 0.050 0.000 0.472 197 V N 9.407 129.449 119.914 0.213 0.000 2.495 197 V HA 0.279 nan 4.120 nan 0.000 0.298 197 V C -0.700 175.544 176.094 0.250 0.000 1.031 197 V CA -1.785 60.652 62.300 0.228 0.000 0.871 197 V CB 2.343 34.326 31.823 0.266 0.000 0.988 197 V HN 0.765 9.119 8.190 0.273 0.000 0.432 198 S N 5.663 121.452 115.700 0.147 0.000 3.170 198 S HA 0.141 nan 4.470 nan 0.000 0.257 198 S C 0.917 175.546 174.600 0.050 0.000 1.284 198 S CA -1.692 56.570 58.200 0.104 0.000 0.973 198 S CB -1.048 62.178 63.200 0.042 0.000 1.330 198 S HN 0.321 8.703 8.310 0.121 0.000 0.493 199 L N 7.261 128.512 121.223 0.048 0.000 1.997 199 L HA -0.391 nan 4.340 nan 0.000 0.216 199 L C 1.343 178.137 176.870 -0.128 0.000 1.074 199 L CA 3.560 58.370 54.840 -0.050 0.000 0.763 199 L CB -0.248 41.701 42.059 -0.183 0.000 0.890 199 L HN -0.290 7.999 8.230 0.157 0.035 0.434 200 K N -2.652 117.559 120.400 -0.315 0.000 2.362 200 K HA -0.329 nan 4.320 nan 0.000 0.202 200 K C 0.124 176.382 176.600 -0.570 0.000 1.045 200 K CA 2.435 58.218 56.287 -0.841 0.000 0.936 200 K CB -0.481 31.535 32.500 -0.806 0.000 0.747 200 K HN 0.143 8.277 8.250 -0.194 0.000 0.467 201 D N -4.308 115.955 120.400 -0.228 0.000 2.398 201 D HA 0.132 nan 4.640 nan 0.000 0.210 201 D C 0.195 176.509 176.300 0.022 0.000 1.094 201 D CA 0.939 54.882 54.000 -0.094 0.000 0.839 201 D CB 1.289 42.059 40.800 -0.050 0.000 0.963 201 D HN -0.413 7.692 8.370 -0.156 0.172 0.506 202 V N -1.776 118.165 119.914 0.045 0.000 3.090 202 V HA 0.164 nan 4.120 nan 0.000 0.237 202 V C -0.236 175.926 176.094 0.113 0.000 1.209 202 V CA 0.814 63.171 62.300 0.095 0.000 1.209 202 V CB 2.768 34.655 31.823 0.106 0.000 0.971 202 V HN -0.329 7.695 8.190 0.005 0.170 0.477 203 V N -6.015 113.992 119.914 0.155 0.000 2.769 203 V HA 0.713 nan 4.120 nan 0.000 0.312 203 V C -2.420 173.890 176.094 0.359 0.000 1.058 203 V CA -4.652 57.765 62.300 0.194 0.000 0.952 203 V CB 0.585 32.501 31.823 0.154 0.000 1.019 203 V HN -0.443 7.831 8.190 0.141 0.000 0.445 204 P HA 0.154 nan 4.420 nan 0.000 0.273 204 P C -0.898 176.434 177.300 0.054 0.000 1.250 204 P CA -0.363 62.872 63.100 0.225 0.000 0.793 204 P CB 0.973 32.738 31.700 0.109 0.000 1.011 205 E N -3.491 116.442 120.200 -0.446 0.000 2.338 205 E HA -0.195 nan 4.350 nan 0.000 0.197 205 E C -0.510 175.734 176.600 -0.593 0.000 1.007 205 E CA 1.345 57.078 56.400 -1.111 0.000 0.849 205 E CB 0.179 28.903 29.700 -1.627 0.000 0.774 205 E HN 0.260 8.409 8.360 -0.350 0.000 0.506 206 W N -3.223 117.933 121.300 -0.240 0.000 2.600 206 W HA 0.238 nan 4.660 nan 0.000 0.325 206 W C -1.491 174.963 176.519 -0.109 0.000 1.034 206 W CA -1.224 56.020 57.345 -0.169 0.000 1.226 206 W CB 1.853 31.180 29.460 -0.222 0.000 1.379 206 W HN -0.778 7.359 8.180 0.002 0.044 0.466 207 V N -2.314 117.678 119.914 0.131 0.000 3.167 207 V HA 0.815 nan 4.120 nan 0.000 0.310 207 V C -2.124 173.969 176.094 -0.001 0.000 1.207 207 V CA -2.909 59.414 62.300 0.039 0.000 1.059 207 V CB 3.909 35.720 31.823 -0.019 0.000 1.079 207 V HN 0.687 8.961 8.190 0.140 0.000 0.446 208 R N -0.977 119.480 120.500 -0.071 0.000 2.670 208 R HA 0.718 nan 4.340 nan 0.000 0.289 208 R C -1.478 174.647 176.300 -0.290 0.000 0.965 208 R CA -1.382 54.637 56.100 -0.135 0.000 0.899 208 R CB 3.665 33.900 30.300 -0.109 0.000 1.173 208 R HN 0.497 8.728 8.270 -0.064 0.000 0.456 209 I N -3.181 117.154 120.570 -0.391 0.000 2.693 209 I HA 0.993 nan 4.170 nan 0.000 0.303 209 I C -1.850 173.815 176.117 -0.754 0.000 1.025 209 I CA -2.682 58.207 61.300 -0.685 0.000 1.086 209 I CB 3.195 40.839 38.000 -0.593 0.000 1.268 209 I HN 0.447 8.495 8.210 -0.270 0.000 0.440 210 G N 0.633 108.578 108.800 -1.424 0.000 2.561 210 G HA2 0.642 nan 3.960 nan 0.000 0.310 210 G HA3 0.642 nan 3.960 nan 0.000 0.310 210 G C -3.021 170.931 174.900 -1.580 0.000 1.292 210 G CA 0.479 44.810 45.100 -1.281 0.000 0.811 210 G HN -0.099 7.023 8.290 -1.946 0.000 0.482 211 F N -2.649 116.877 119.950 -0.705 0.000 2.579 211 F HA 0.883 nan 4.527 nan 0.000 0.324 211 F C -1.595 174.083 175.800 -0.204 0.000 1.058 211 F CA -2.239 55.404 58.000 -0.596 0.000 0.944 211 F CB 4.446 43.060 39.000 -0.643 0.000 1.245 211 F HN 0.351 8.361 8.300 -0.484 0.000 0.477 212 S N -0.290 115.354 115.700 -0.094 0.000 2.546 212 S HA 0.705 nan 4.470 nan 0.000 0.272 212 S C -2.493 171.987 174.600 -0.201 0.000 1.140 212 S CA -0.697 57.458 58.200 -0.075 0.000 0.920 212 S CB 2.132 65.258 63.200 -0.124 0.000 1.083 212 S HN 0.499 8.578 8.310 -0.386 0.000 0.476 213 A N 3.407 126.146 122.820 -0.134 0.000 2.520 213 A HA 0.810 nan 4.320 nan 0.000 0.298 213 A C -2.791 174.691 177.584 -0.170 0.000 1.051 213 A CA -0.635 51.271 52.037 -0.219 0.000 0.690 213 A CB 3.953 22.819 19.000 -0.223 0.000 1.281 213 A HN 0.614 8.718 8.150 -0.078 0.000 0.402 214 T N -2.123 112.318 114.554 -0.189 0.000 2.883 214 T HA 0.857 nan 4.350 nan 0.000 0.296 214 T C -1.176 173.537 174.700 0.021 0.000 1.117 214 T CA -2.230 59.842 62.100 -0.048 0.000 1.006 214 T CB 3.282 72.149 68.868 -0.002 0.000 1.191 214 T HN -0.045 8.032 8.240 -0.271 0.000 0.508 215 T N -3.169 111.431 114.554 0.077 0.000 2.864 215 T HA 0.907 nan 4.350 nan 0.000 0.289 215 T C -1.555 173.182 174.700 0.062 0.000 1.082 215 T CA -2.365 59.810 62.100 0.124 0.000 1.009 215 T CB 3.365 72.350 68.868 0.195 0.000 1.234 215 T HN 0.191 8.467 8.240 0.059 0.000 0.526 216 G N -1.295 107.528 108.800 0.038 0.000 3.495 216 G HA2 0.358 nan 3.960 nan 0.000 0.178 216 G HA3 0.358 nan 3.960 nan 0.000 0.178 216 G C -0.915 174.002 174.900 0.028 0.000 1.262 216 G CA 0.403 45.502 45.100 -0.002 0.000 1.096 216 G HN 0.386 8.714 8.290 0.064 0.000 0.727 217 A N 0.108 122.910 122.820 -0.030 0.000 2.016 217 A HA 0.017 nan 4.320 nan 0.000 0.217 217 A C -0.702 176.926 177.584 0.074 0.000 1.162 217 A CA 1.748 53.801 52.037 0.027 0.000 0.662 217 A CB 0.229 19.225 19.000 -0.006 0.000 0.812 217 A HN 0.316 8.393 8.150 -0.122 0.000 0.450 218 E N -5.263 114.912 120.200 -0.042 0.000 2.222 218 E HA 0.382 nan 4.350 nan 0.000 0.267 218 E C -1.227 175.406 176.600 0.054 0.000 0.963 218 E CA -1.326 55.024 56.400 -0.084 0.000 0.837 218 E CB 2.693 32.301 29.700 -0.154 0.000 1.183 218 E HN -0.475 7.760 8.360 -0.169 0.024 0.403 219 Y N -2.924 117.397 120.300 0.034 0.000 2.744 219 Y HA 0.621 nan 4.550 nan 0.000 0.330 219 Y C -2.790 173.154 175.900 0.073 0.000 1.263 219 Y CA -1.894 56.248 58.100 0.071 0.000 1.065 219 Y CB 2.936 41.431 38.460 0.057 0.000 1.306 219 Y HN -0.060 7.828 8.280 -0.654 0.000 0.459 220 A N -3.678 119.341 122.820 0.333 0.000 2.549 220 A HA 0.221 nan 4.320 nan 0.000 0.291 220 A C -2.637 174.975 177.584 0.047 0.000 1.034 220 A CA 0.173 52.280 52.037 0.117 0.000 0.655 220 A CB 3.157 22.120 19.000 -0.061 0.000 1.299 220 A HN 0.239 8.641 8.150 0.421 0.000 0.427 221 A N -1.182 121.614 122.820 -0.040 0.000 2.328 221 A HA 0.474 nan 4.320 nan 0.000 0.284 221 A C -1.146 176.332 177.584 -0.177 0.000 1.160 221 A CA -1.014 51.014 52.037 -0.015 0.000 0.818 221 A CB 0.942 19.951 19.000 0.014 0.000 1.087 221 A HN 0.513 8.535 8.150 -0.034 0.107 0.504 222 H N 4.335 123.469 119.070 0.106 0.000 2.505 222 H HA 0.607 nan 4.556 nan 0.000 0.338 222 H C -1.342 174.015 175.328 0.048 0.000 1.057 222 H CA -0.924 55.198 56.048 0.124 0.000 1.202 222 H CB 1.907 31.792 29.762 0.205 0.000 1.466 222 H HN 0.205 8.621 8.280 0.227 0.000 0.499 223 E N 1.860 122.106 120.200 0.077 0.000 2.340 223 E HA 0.737 nan 4.350 nan 0.000 0.273 223 E C -2.024 174.529 176.600 -0.079 0.000 0.891 223 E CA -1.223 55.162 56.400 -0.025 0.000 0.757 223 E CB 4.303 33.982 29.700 -0.035 0.000 1.231 223 E HN 0.441 8.850 8.360 0.081 0.000 0.439 224 V N 0.853 120.670 119.914 -0.161 0.000 2.495 224 V HA 0.646 nan 4.120 nan 0.000 0.298 224 V C -0.570 175.544 176.094 0.035 0.000 1.031 224 V CA -0.928 61.277 62.300 -0.158 0.000 0.871 224 V CB 1.669 33.217 31.823 -0.458 0.000 0.988 224 V HN 0.856 8.920 8.190 -0.209 0.000 0.432 225 L N 3.825 125.182 121.223 0.223 0.000 2.609 225 L HA 0.494 nan 4.340 nan 0.000 0.230 225 L C -0.572 176.607 176.870 0.515 0.000 1.087 225 L CA 0.326 55.375 54.840 0.349 0.000 0.874 225 L CB 0.762 42.932 42.059 0.185 0.000 1.114 225 L HN 0.664 9.006 8.230 0.186 0.000 0.488 226 S N -4.316 111.715 115.700 0.551 0.000 2.567 226 S HA 0.273 nan 4.470 nan 0.000 0.270 226 S C -2.535 172.468 174.600 0.671 0.000 1.152 226 S CA -0.088 58.378 58.200 0.445 0.000 0.835 226 S CB 2.736 66.091 63.200 0.259 0.000 1.115 226 S HN -0.874 7.743 8.310 0.511 0.000 0.459 227 W N 1.681 123.201 121.300 0.366 0.000 3.827 227 W HA 0.351 nan 4.660 nan 0.000 0.307 227 W C -2.784 173.900 176.519 0.275 0.000 1.204 227 W CA 0.208 57.842 57.345 0.482 0.000 1.250 227 W CB 3.263 33.177 29.460 0.757 0.000 1.281 227 W HN 0.447 8.889 8.180 0.437 0.000 0.494 228 S N 4.010 119.866 115.700 0.260 0.000 2.599 228 S HA 0.950 nan 4.470 nan 0.000 0.294 228 S C -2.345 172.019 174.600 -0.393 0.000 1.094 228 S CA -1.864 56.201 58.200 -0.225 0.000 0.931 228 S CB 3.292 66.450 63.200 -0.071 0.000 1.093 228 S HN 0.928 9.587 8.310 0.581 0.000 0.488 229 F N 0.749 120.108 119.950 -0.986 0.000 2.641 229 F HA 0.633 nan 4.527 nan 0.000 0.308 229 F C -2.924 172.600 175.800 -0.461 0.000 1.105 229 F CA -0.196 57.353 58.000 -0.752 0.000 0.964 229 F CB 4.245 42.525 39.000 -1.200 0.000 1.294 229 F HN 0.231 7.979 8.300 -0.920 0.000 0.442 230 H N 5.972 124.334 119.070 -1.180 0.000 3.042 230 H HA 0.589 nan 4.556 nan 0.000 0.345 230 H C -2.797 172.026 175.328 -0.842 0.000 1.052 230 H CA -0.537 55.052 56.048 -0.765 0.000 1.311 230 H CB 3.637 33.171 29.762 -0.380 0.000 1.810 230 H HN 0.317 7.796 8.280 -1.335 0.000 0.505 231 S N 5.121 120.209 115.700 -1.019 0.000 2.570 231 S HA 0.775 nan 4.470 nan 0.000 0.286 231 S C -2.172 172.180 174.600 -0.414 0.000 1.099 231 S CA -1.276 56.625 58.200 -0.498 0.000 0.913 231 S CB 3.542 66.640 63.200 -0.169 0.000 1.085 231 S HN 0.905 8.648 8.310 -0.947 0.000 0.480 232 E N 1.702 121.816 120.200 -0.144 0.000 2.281 232 E HA 0.633 nan 4.350 nan 0.000 0.266 232 E C -2.887 173.705 176.600 -0.014 0.000 0.893 232 E CA -0.357 55.996 56.400 -0.078 0.000 0.798 232 E CB 4.060 33.758 29.700 -0.005 0.000 1.245 232 E HN 0.380 8.723 8.360 -0.028 0.000 0.410 233 L N 7.899 129.098 121.223 -0.040 0.000 2.298 233 L HA 0.541 nan 4.340 nan 0.000 0.284 233 L C -2.416 174.424 176.870 -0.050 0.000 1.013 233 L CA -1.915 52.890 54.840 -0.058 0.000 0.824 233 L CB 3.134 45.093 42.059 -0.167 0.000 1.221 233 L HN 0.750 8.948 8.230 -0.053 0.000 0.418 234 S N 0.000 115.686 115.700 -0.024 0.000 2.498 234 S HA 0.000 nan 4.470 nan 0.000 0.327 234 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 234 S CB 0.000 63.201 63.200 0.002 0.000 0.593 234 S HN 0.000 8.304 8.310 -0.010 0.000 0.517