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 2nt8_1_A DATA FIRST_RESID 2 DATA SEQUENCE KIYTKNGDKG QTRIIGKQIL YKNDPRVAAY GEVDELNSWV GYTKSLINSH DATA SEQUENCE TQVLSNELEE IQQLLFDCGH DLATPADDER HSFKFKQEQP TVWLEEKIDN DATA SEQUENCE YTQVVPAVKK FILPGGTQLA SALHVARTIT RRAERQIVQL MREEQINQDV DATA SEQUENCE LIFINRLSDY FFAAARYANY LEQQPDMLYR N 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.450 176.600 -0.250 0.000 0.988 2 K CA 0.000 56.093 56.287 -0.323 0.000 0.838 2 K CB 0.000 32.078 32.500 -0.704 0.000 1.064 3 I N -1.141 119.346 120.570 -0.139 0.000 2.761 3 I HA -0.015 4.153 4.170 -0.003 0.000 0.261 3 I C 0.394 176.541 176.117 0.049 0.000 1.198 3 I CA 0.559 61.859 61.300 0.001 0.000 1.482 3 I CB -0.196 37.856 38.000 0.087 0.000 1.100 3 I HN 0.450 nan 8.210 nan 0.000 0.445 4 Y N 0.896 121.207 120.300 0.018 0.000 2.341 4 Y HA 0.578 5.126 4.550 -0.003 0.000 0.340 4 Y C 1.424 177.331 175.900 0.011 0.000 0.997 4 Y CA -0.624 57.485 58.100 0.015 0.000 1.149 4 Y CB 0.671 39.140 38.460 0.015 0.000 1.171 4 Y HN 0.044 nan 8.280 nan 0.000 0.494 5 T N -1.136 113.468 114.554 0.084 0.000 3.037 5 T HA 0.124 4.472 4.350 -0.003 0.000 0.252 5 T C 0.803 175.551 174.700 0.080 0.000 1.073 5 T CA 0.426 62.545 62.100 0.032 0.000 1.091 5 T CB -0.309 68.565 68.868 0.010 0.000 0.935 5 T HN 0.849 nan 8.240 nan 0.000 0.488 6 K N 0.018 120.491 120.400 0.122 0.000 3.547 6 K HA -0.205 4.113 4.320 -0.003 0.000 0.309 6 K C 0.692 177.321 176.600 0.049 0.000 1.324 6 K CA 0.889 57.233 56.287 0.094 0.000 0.988 6 K CB -1.884 30.676 32.500 0.101 0.000 1.261 6 K HN 0.310 nan 8.250 nan 0.000 0.444 7 N N 0.549 119.269 118.700 0.033 0.000 2.272 7 N HA -0.093 4.645 4.740 -0.003 0.000 0.185 7 N C 1.706 177.216 175.510 0.001 0.000 1.014 7 N CA 1.732 54.787 53.050 0.009 0.000 0.870 7 N CB -0.276 38.209 38.487 -0.004 0.000 0.975 7 N HN 0.526 nan 8.380 nan 0.000 0.433 8 G N -0.309 108.498 108.800 0.012 0.000 2.985 8 G HA2 -0.073 3.886 3.960 -0.003 0.000 0.209 8 G HA3 -0.073 3.886 3.960 -0.003 0.000 0.209 8 G C 0.798 175.709 174.900 0.018 0.000 1.165 8 G CA -0.099 45.006 45.100 0.008 0.000 0.776 8 G HN 0.110 nan 8.290 nan 0.000 0.541 9 D N 0.576 120.989 120.400 0.023 0.000 2.310 9 D HA -0.010 4.629 4.640 -0.003 0.000 0.212 9 D C 1.964 178.280 176.300 0.028 0.000 0.965 9 D CA 0.763 54.778 54.000 0.025 0.000 0.879 9 D CB 0.249 41.064 40.800 0.026 0.000 0.921 9 D HN 0.201 nan 8.370 nan 0.000 0.510 10 K N -0.539 119.877 120.400 0.027 0.000 2.437 10 K HA 0.230 4.548 4.320 -0.003 0.000 0.205 10 K C 0.818 177.460 176.600 0.070 0.000 1.026 10 K CA 0.162 56.474 56.287 0.042 0.000 1.153 10 K CB 1.169 33.688 32.500 0.032 0.000 0.863 10 K HN 0.105 nan 8.250 nan 0.000 0.502 11 G N 1.670 110.506 108.800 0.059 0.000 2.157 11 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.248 11 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.248 11 G C -0.036 174.909 174.900 0.075 0.000 0.979 11 G CA 0.074 45.232 45.100 0.097 0.000 0.650 11 G HN 0.388 nan 8.290 nan 0.000 0.529 12 Q N -0.643 119.132 119.800 -0.041 0.000 2.297 12 Q HA 0.789 5.127 4.340 -0.003 0.000 0.269 12 Q C -0.318 175.624 176.000 -0.097 0.000 1.051 12 Q CA -0.261 55.446 55.803 -0.159 0.000 0.869 12 Q CB 2.310 30.860 28.738 -0.314 0.000 1.346 12 Q HN 0.186 nan 8.270 nan 0.000 0.457 13 T N -0.969 113.517 114.554 -0.113 0.000 2.840 13 T HA 0.660 5.009 4.350 -0.003 0.000 0.317 13 T C -1.518 173.116 174.700 -0.111 0.000 1.401 13 T CA -0.437 61.610 62.100 -0.088 0.000 1.028 13 T CB 1.322 70.151 68.868 -0.065 0.000 1.317 13 T HN 0.668 nan 8.240 nan 0.000 0.495 14 R N 1.782 122.216 120.500 -0.110 0.000 2.500 14 R HA 0.879 5.217 4.340 -0.003 0.000 0.277 14 R C 0.478 176.674 176.300 -0.173 0.000 1.026 14 R CA -0.139 55.886 56.100 -0.124 0.000 1.058 14 R CB -0.405 29.833 30.300 -0.104 0.000 1.078 14 R HN 0.805 nan 8.270 nan 0.000 0.509 15 I N -1.312 119.149 120.570 -0.182 0.000 4.030 15 I HA 0.623 4.791 4.170 -0.003 0.000 0.248 15 I C -0.029 175.934 176.117 -0.257 0.000 1.284 15 I CA -1.127 60.026 61.300 -0.244 0.000 1.223 15 I CB 0.926 38.801 38.000 -0.209 0.000 1.446 15 I HN 0.360 nan 8.210 nan 0.000 0.519 16 I N 2.124 122.509 120.570 -0.309 0.000 2.533 16 I HA 0.388 4.556 4.170 -0.003 0.000 0.284 16 I C 0.893 176.761 176.117 -0.414 0.000 1.109 16 I CA 1.164 62.212 61.300 -0.420 0.000 1.412 16 I CB -0.701 37.003 38.000 -0.492 0.000 1.396 16 I HN 0.991 nan 8.210 nan 0.000 0.543 17 G N 7.182 115.674 108.800 -0.514 0.000 2.587 17 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.212 17 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.212 17 G C 0.399 175.251 174.900 -0.080 0.000 1.327 17 G CA -0.302 44.694 45.100 -0.173 0.000 0.898 17 G HN 0.597 nan 8.290 nan 0.000 0.551 18 K N 0.385 120.774 120.400 -0.019 0.000 2.426 18 K HA 0.099 4.418 4.320 -0.003 0.000 0.193 18 K C 1.209 177.781 176.600 -0.048 0.000 1.028 18 K CA 0.216 56.488 56.287 -0.026 0.000 1.047 18 K CB 0.113 32.611 32.500 -0.004 0.000 0.821 18 K HN 0.505 nan 8.250 nan 0.000 0.513 19 Q N 1.145 120.911 119.800 -0.058 0.000 2.337 19 Q HA 0.076 4.415 4.340 -0.003 0.000 0.270 19 Q C -0.396 175.554 176.000 -0.083 0.000 1.002 19 Q CA 0.290 56.057 55.803 -0.061 0.000 0.888 19 Q CB 0.817 29.522 28.738 -0.054 0.000 1.222 19 Q HN 0.025 nan 8.270 nan 0.000 0.400 20 I N 4.044 124.561 120.570 -0.087 0.000 2.378 20 I HA 0.409 4.577 4.170 -0.003 0.000 0.291 20 I C -0.154 175.880 176.117 -0.138 0.000 0.992 20 I CA -0.352 60.877 61.300 -0.119 0.000 1.154 20 I CB 0.988 38.911 38.000 -0.129 0.000 1.315 20 I HN 0.495 nan 8.210 nan 0.000 0.448 21 L N 5.321 126.457 121.223 -0.145 0.000 2.333 21 L HA 0.475 4.814 4.340 -0.003 0.000 0.263 21 L C -0.779 175.997 176.870 -0.157 0.000 1.014 21 L CA -1.077 53.696 54.840 -0.112 0.000 0.820 21 L CB 2.040 44.075 42.059 -0.039 0.000 1.352 21 L HN 0.289 nan 8.230 nan 0.000 0.421 22 Y N 0.723 121.014 120.300 -0.015 0.000 2.397 22 Y HA 0.010 4.560 4.550 0.000 0.000 0.335 22 Y C 1.339 177.234 175.900 -0.009 0.000 1.213 22 Y CA 0.124 58.218 58.100 -0.010 0.000 1.391 22 Y CB 0.597 39.054 38.460 -0.005 0.000 1.293 22 Y HN 0.445 nan 8.280 nan 0.000 0.557 23 K N 1.117 121.615 120.400 0.162 0.000 2.360 23 K HA -0.152 4.167 4.320 -0.003 0.000 0.201 23 K C 1.129 177.782 176.600 0.089 0.000 1.046 23 K CA 1.190 57.532 56.287 0.092 0.000 0.945 23 K CB -0.063 32.481 32.500 0.073 0.000 0.750 23 K HN 0.644 nan 8.250 nan 0.000 0.464 24 N N 0.590 119.353 118.700 0.104 0.000 2.398 24 N HA -0.104 4.634 4.740 -0.003 0.000 0.188 24 N C -0.066 175.480 175.510 0.060 0.000 1.122 24 N CA 0.273 53.359 53.050 0.061 0.000 0.866 24 N CB -0.075 38.429 38.487 0.029 0.000 0.970 24 N HN 0.058 nan 8.380 nan 0.000 0.462 25 D N 2.306 122.758 120.400 0.088 0.000 2.525 25 D HA -0.013 4.626 4.640 -0.003 0.000 0.235 25 D C -1.246 175.084 176.300 0.049 0.000 1.137 25 D CA -1.106 52.937 54.000 0.072 0.000 0.868 25 D CB 1.765 42.611 40.800 0.078 0.000 1.180 25 D HN 0.050 nan 8.370 nan 0.000 0.465 26 P HA -0.153 nan 4.420 nan 0.000 0.219 26 P C 1.358 178.682 177.300 0.040 0.000 1.146 26 P CA 0.968 64.089 63.100 0.034 0.000 0.808 26 P CB 0.162 31.878 31.700 0.027 0.000 0.779 27 R N 0.199 120.722 120.500 0.038 0.000 2.066 27 R HA -0.069 4.270 4.340 -0.003 0.000 0.232 27 R C 2.032 178.366 176.300 0.057 0.000 1.131 27 R CA 1.387 57.510 56.100 0.039 0.000 0.955 27 R CB -0.714 29.597 30.300 0.018 0.000 0.851 27 R HN -0.029 nan 8.270 nan 0.000 0.432 28 V N 1.239 121.179 119.914 0.043 0.000 2.407 28 V HA -0.210 3.908 4.120 -0.003 0.000 0.248 28 V C 2.499 178.664 176.094 0.119 0.000 1.055 28 V CA 1.859 64.196 62.300 0.063 0.000 1.049 28 V CB -0.749 31.094 31.823 0.032 0.000 0.662 28 V HN 0.531 nan 8.190 nan 0.000 0.455 29 A N 0.090 122.958 122.820 0.081 0.000 1.902 29 A HA -0.090 4.228 4.320 -0.003 0.000 0.217 29 A C 2.440 180.065 177.584 0.068 0.000 1.181 29 A CA 2.043 54.121 52.037 0.068 0.000 0.623 29 A CB -0.747 18.279 19.000 0.043 0.000 0.818 29 A HN 0.558 nan 8.150 nan 0.000 0.443 30 A N -1.344 121.518 122.820 0.070 0.000 1.877 30 A HA -0.123 4.195 4.320 -0.003 0.000 0.216 30 A C 2.150 179.773 177.584 0.065 0.000 1.186 30 A CA 1.671 53.740 52.037 0.054 0.000 0.620 30 A CB -0.943 18.085 19.000 0.047 0.000 0.822 30 A HN 0.750 nan 8.150 nan 0.000 0.443 31 Y N 0.862 121.148 120.300 -0.023 0.000 2.114 31 Y HA -0.162 4.386 4.550 -0.004 0.000 0.282 31 Y C 2.434 178.322 175.900 -0.019 0.000 1.165 31 Y CA 1.804 59.883 58.100 -0.035 0.000 1.148 31 Y CB -0.712 37.719 38.460 -0.049 0.000 0.972 31 Y HN 0.227 nan 8.280 nan 0.000 0.504 32 G N -0.173 108.678 108.800 0.086 0.000 2.408 32 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.217 32 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.217 32 G C 1.489 176.361 174.900 -0.047 0.000 1.150 32 G CA 0.916 46.026 45.100 0.015 0.000 0.776 32 G HN 0.408 nan 8.290 nan 0.000 0.542 33 E N 0.440 120.626 120.200 -0.023 0.000 2.106 33 E HA -0.070 4.278 4.350 -0.003 0.000 0.192 33 E C 2.827 179.405 176.600 -0.036 0.000 0.984 33 E CA 0.666 57.053 56.400 -0.021 0.000 0.806 33 E CB -0.426 29.270 29.700 -0.006 0.000 0.750 33 E HN 0.325 nan 8.360 nan 0.000 0.458 34 V N 1.874 121.741 119.914 -0.077 0.000 2.358 34 V HA -0.234 3.884 4.120 -0.003 0.000 0.246 34 V C 2.205 178.238 176.094 -0.102 0.000 1.047 34 V CA 1.988 64.240 62.300 -0.081 0.000 1.035 34 V CB -0.479 31.272 31.823 -0.119 0.000 0.658 34 V HN 0.162 nan 8.190 nan 0.000 0.452 35 D N 0.053 120.326 120.400 -0.213 0.000 2.117 35 D HA -0.225 4.413 4.640 -0.003 0.000 0.197 35 D C 2.228 178.510 176.300 -0.030 0.000 0.987 35 D CA 1.723 55.619 54.000 -0.173 0.000 0.829 35 D CB -0.075 40.560 40.800 -0.276 0.000 0.961 35 D HN 0.562 nan 8.370 nan 0.000 0.460 36 E N -0.795 119.398 120.200 -0.011 0.000 2.077 36 E HA -0.180 4.168 4.350 -0.003 0.000 0.193 36 E C 2.175 178.837 176.600 0.103 0.000 0.989 36 E CA 0.615 57.043 56.400 0.046 0.000 0.800 36 E CB -0.202 29.514 29.700 0.027 0.000 0.746 36 E HN 0.242 nan 8.360 nan 0.000 0.452 37 L N 1.694 122.968 121.223 0.084 0.000 2.012 37 L HA -0.230 4.108 4.340 -0.003 0.000 0.210 37 L C 1.877 178.861 176.870 0.190 0.000 1.073 37 L CA 2.232 57.158 54.840 0.143 0.000 0.748 37 L CB -0.941 41.193 42.059 0.125 0.000 0.891 37 L HN 0.194 nan 8.230 nan 0.000 0.431 38 N N -1.198 117.585 118.700 0.139 0.000 2.061 38 N HA -0.253 4.486 4.740 -0.003 0.000 0.193 38 N C 1.948 177.544 175.510 0.143 0.000 1.030 38 N CA 1.591 54.729 53.050 0.147 0.000 0.856 38 N CB -0.080 38.471 38.487 0.107 0.000 1.023 38 N HN 0.650 nan 8.380 nan 0.000 0.424 39 S N -0.016 115.763 115.700 0.133 0.000 2.382 39 S HA -0.187 4.281 4.470 -0.003 0.000 0.228 39 S C 1.820 176.511 174.600 0.152 0.000 1.027 39 S CA 0.587 58.863 58.200 0.128 0.000 0.991 39 S CB -0.937 62.333 63.200 0.116 0.000 0.823 39 S HN 0.531 nan 8.310 nan 0.000 0.469 40 W N 2.333 123.666 121.300 0.055 0.000 2.363 40 W HA -0.105 4.554 4.660 -0.002 0.000 0.296 40 W C 1.834 178.411 176.519 0.097 0.000 1.212 40 W CA 1.227 58.609 57.345 0.061 0.000 1.260 40 W CB -0.249 29.203 29.460 -0.013 0.000 1.131 40 W HN 0.229 nan 8.180 nan 0.000 0.530 41 V N 1.267 121.228 119.914 0.079 0.000 2.343 41 V HA -0.244 3.874 4.120 -0.003 0.000 0.247 41 V C 2.688 178.769 176.094 -0.021 0.000 1.051 41 V CA 2.155 64.487 62.300 0.054 0.000 1.036 41 V CB -1.616 30.344 31.823 0.229 0.000 0.654 41 V HN 0.332 nan 8.190 nan 0.000 0.451 42 G N -1.416 107.388 108.800 0.007 0.000 2.446 42 G HA2 -0.349 3.609 3.960 -0.003 0.000 0.217 42 G HA3 -0.349 3.609 3.960 -0.003 0.000 0.217 42 G C 1.562 176.402 174.900 -0.100 0.000 1.168 42 G CA 1.200 46.294 45.100 -0.011 0.000 0.771 42 G HN 0.549 nan 8.290 nan 0.000 0.551 43 Y N 1.884 122.000 120.300 -0.308 0.000 2.181 43 Y HA -0.151 4.398 4.550 -0.003 0.000 0.288 43 Y C 3.119 178.725 175.900 -0.491 0.000 1.146 43 Y CA 2.209 60.038 58.100 -0.451 0.000 1.164 43 Y CB -0.451 37.583 38.460 -0.709 0.000 0.982 43 Y HN 0.200 nan 8.280 nan 0.000 0.515 44 T N 0.402 114.607 114.554 -0.582 0.000 2.708 44 T HA -0.216 4.132 4.350 -0.003 0.000 0.266 44 T C 1.902 176.446 174.700 -0.260 0.000 1.037 44 T CA 1.768 63.616 62.100 -0.420 0.000 1.146 44 T CB -0.271 68.446 68.868 -0.251 0.000 0.865 44 T HN 0.236 nan 8.240 nan 0.000 0.435 45 K N 1.133 121.435 120.400 -0.165 0.000 2.283 45 K HA -0.067 4.251 4.320 -0.003 0.000 0.202 45 K C 2.466 178.987 176.600 -0.133 0.000 1.048 45 K CA 1.187 57.425 56.287 -0.083 0.000 0.948 45 K CB -0.138 32.358 32.500 -0.006 0.000 0.742 45 K HN 0.430 nan 8.250 nan 0.000 0.458 46 S N 0.184 115.743 115.700 -0.233 0.000 2.474 46 S HA -0.050 4.418 4.470 -0.003 0.000 0.235 46 S C 1.619 176.063 174.600 -0.260 0.000 0.997 46 S CA 0.534 58.586 58.200 -0.246 0.000 0.949 46 S CB -0.187 62.829 63.200 -0.307 0.000 0.766 46 S HN 0.308 nan 8.310 nan 0.000 0.517 47 L N 0.962 122.009 121.223 -0.293 0.000 2.592 47 L HA 0.346 4.684 4.340 -0.003 0.000 0.227 47 L C 0.419 177.220 176.870 -0.116 0.000 1.127 47 L CA -0.315 54.393 54.840 -0.221 0.000 0.884 47 L CB -0.243 41.666 42.059 -0.249 0.000 1.065 47 L HN 0.276 nan 8.230 nan 0.000 0.457 48 I N 2.448 122.963 120.570 -0.091 0.000 2.775 48 I HA -0.087 4.081 4.170 -0.003 0.000 0.290 48 I C 0.220 176.319 176.117 -0.031 0.000 1.203 48 I CA 0.631 61.906 61.300 -0.042 0.000 1.433 48 I CB 0.165 38.152 38.000 -0.021 0.000 1.354 48 I HN 0.366 nan 8.210 nan 0.000 0.579 49 N N 2.667 121.363 118.700 -0.008 0.000 3.002 49 N HA 0.250 4.989 4.740 -0.003 0.000 0.331 49 N C 0.653 176.166 175.510 0.005 0.000 1.384 49 N CA -0.296 52.760 53.050 0.010 0.000 0.780 49 N CB 0.114 38.630 38.487 0.047 0.000 1.492 49 N HN 0.430 nan 8.380 nan 0.000 0.608 50 S N -1.608 114.083 115.700 -0.016 0.000 2.383 50 S HA -0.241 4.227 4.470 -0.003 0.000 0.229 50 S C 1.211 175.726 174.600 -0.142 0.000 1.030 50 S CA 0.904 59.044 58.200 -0.100 0.000 1.002 50 S CB -1.057 62.035 63.200 -0.180 0.000 0.829 50 S HN 0.574 nan 8.310 nan 0.000 0.467 51 H N 1.751 120.784 119.070 -0.061 0.000 2.491 51 H HA 0.031 4.586 4.556 -0.003 0.000 0.290 51 H C 1.570 176.837 175.328 -0.102 0.000 1.050 51 H CA 1.684 57.680 56.048 -0.086 0.000 1.309 51 H CB -0.103 29.597 29.762 -0.103 0.000 1.392 51 H HN 0.779 nan 8.280 nan 0.000 0.554 52 T N -2.671 111.898 114.554 0.025 0.000 3.170 52 T HA 0.043 4.391 4.350 -0.003 0.000 0.288 52 T C 1.501 176.206 174.700 0.009 0.000 0.992 52 T CA -0.196 61.894 62.100 -0.017 0.000 0.909 52 T CB 0.572 69.424 68.868 -0.026 0.000 1.133 52 T HN -0.054 nan 8.240 nan 0.000 0.530 53 Q N 2.040 121.845 119.800 0.009 0.000 2.248 53 Q HA -0.063 4.275 4.340 -0.003 0.000 0.208 53 Q C 1.901 177.935 176.000 0.057 0.000 0.984 53 Q CA 1.558 57.375 55.803 0.023 0.000 0.875 53 Q CB -1.023 27.718 28.738 0.005 0.000 0.910 53 Q HN 0.546 nan 8.270 nan 0.000 0.433 54 V N 0.134 120.090 119.914 0.070 0.000 2.867 54 V HA -0.213 3.905 4.120 -0.003 0.000 0.260 54 V C 1.911 178.108 176.094 0.172 0.000 1.099 54 V CA 1.374 63.748 62.300 0.124 0.000 1.122 54 V CB -0.611 31.306 31.823 0.156 0.000 0.708 54 V HN 0.353 nan 8.190 nan 0.000 0.490 55 L N -0.826 120.489 121.223 0.152 0.000 2.509 55 L HA 0.042 4.380 4.340 -0.003 0.000 0.222 55 L C 2.460 179.442 176.870 0.187 0.000 1.123 55 L CA 0.307 55.266 54.840 0.200 0.000 0.856 55 L CB -0.311 41.850 42.059 0.170 0.000 0.985 55 L HN 0.221 nan 8.230 nan 0.000 0.456 56 S N 0.598 116.378 115.700 0.133 0.000 2.351 56 S HA -0.176 4.292 4.470 -0.003 0.000 0.220 56 S C 1.730 176.412 174.600 0.137 0.000 1.035 56 S CA 1.686 59.953 58.200 0.112 0.000 1.031 56 S CB -0.244 62.999 63.200 0.072 0.000 0.928 56 S HN 0.484 nan 8.310 nan 0.000 0.433 57 N N 1.598 120.385 118.700 0.145 0.000 2.104 57 N HA -0.149 4.589 4.740 -0.003 0.000 0.190 57 N C 1.805 177.444 175.510 0.215 0.000 1.024 57 N CA 1.538 54.679 53.050 0.152 0.000 0.853 57 N CB -0.520 38.054 38.487 0.145 0.000 1.008 57 N HN 0.751 nan 8.380 nan 0.000 0.424 58 E N 0.838 121.210 120.200 0.287 0.000 2.152 58 E HA -0.079 4.269 4.350 -0.003 0.000 0.192 58 E C 1.966 178.775 176.600 0.349 0.000 0.983 58 E CA 0.556 57.207 56.400 0.417 0.000 0.818 58 E CB -0.507 29.392 29.700 0.331 0.000 0.758 58 E HN 0.287 nan 8.360 nan 0.000 0.467 59 L N 1.353 122.746 121.223 0.284 0.000 2.046 59 L HA -0.171 4.167 4.340 -0.003 0.000 0.208 59 L C 2.743 179.746 176.870 0.220 0.000 1.077 59 L CA 1.796 56.801 54.840 0.275 0.000 0.747 59 L CB -0.556 41.657 42.059 0.256 0.000 0.896 59 L HN 0.117 nan 8.230 nan 0.000 0.432 60 E N -0.323 119.978 120.200 0.169 0.000 2.085 60 E HA -0.283 4.065 4.350 -0.003 0.000 0.194 60 E C 1.864 178.530 176.600 0.110 0.000 0.994 60 E CA 1.340 57.812 56.400 0.119 0.000 0.801 60 E CB -0.328 29.421 29.700 0.082 0.000 0.743 60 E HN 0.533 nan 8.360 nan 0.000 0.453 61 E N 0.480 120.753 120.200 0.122 0.000 2.077 61 E HA -0.110 4.238 4.350 -0.003 0.000 0.193 61 E C 1.921 178.582 176.600 0.102 0.000 0.989 61 E CA 1.255 57.677 56.400 0.036 0.000 0.800 61 E CB -0.435 29.213 29.700 -0.087 0.000 0.746 61 E HN 0.466 nan 8.360 nan 0.000 0.452 62 I N 0.610 121.326 120.570 0.243 0.000 2.208 62 I HA -0.338 3.830 4.170 -0.003 0.000 0.245 62 I C 2.511 178.783 176.117 0.258 0.000 1.097 62 I CA 1.489 62.971 61.300 0.303 0.000 1.363 62 I CB -0.334 37.840 38.000 0.289 0.000 1.051 62 I HN 0.242 nan 8.210 nan 0.000 0.413 63 Q N 0.095 120.022 119.800 0.212 0.000 2.135 63 Q HA -0.243 4.095 4.340 -0.003 0.000 0.204 63 Q C 2.263 178.362 176.000 0.165 0.000 0.981 63 Q CA 1.183 57.097 55.803 0.185 0.000 0.856 63 Q CB -0.175 28.652 28.738 0.147 0.000 0.902 63 Q HN 0.564 nan 8.270 nan 0.000 0.425 64 Q N 0.499 120.364 119.800 0.109 0.000 2.084 64 Q HA -0.111 4.227 4.340 -0.003 0.000 0.202 64 Q C 2.270 178.342 176.000 0.119 0.000 0.978 64 Q CA 1.090 56.934 55.803 0.067 0.000 0.844 64 Q CB -0.246 28.483 28.738 -0.014 0.000 0.898 64 Q HN 0.434 nan 8.270 nan 0.000 0.426 65 L N 0.230 121.511 121.223 0.096 0.000 2.056 65 L HA -0.162 4.177 4.340 -0.003 0.000 0.207 65 L C 2.453 179.349 176.870 0.043 0.000 1.078 65 L CA 0.731 55.606 54.840 0.058 0.000 0.749 65 L CB -0.462 41.581 42.059 -0.027 0.000 0.901 65 L HN 0.161 nan 8.230 nan 0.000 0.433 66 L N -1.298 120.011 121.223 0.145 0.000 2.131 66 L HA -0.240 4.098 4.340 -0.003 0.000 0.210 66 L C 2.526 179.448 176.870 0.086 0.000 1.092 66 L CA 1.200 56.110 54.840 0.116 0.000 0.759 66 L CB -0.544 41.621 42.059 0.177 0.000 0.903 66 L HN 0.188 nan 8.230 nan 0.000 0.435 67 F N 1.331 121.294 119.950 0.021 0.000 2.126 67 F HA -0.284 4.242 4.527 -0.002 0.000 0.299 67 F C 2.183 178.020 175.800 0.062 0.000 1.096 67 F CA 1.814 59.835 58.000 0.036 0.000 1.255 67 F CB -0.075 38.953 39.000 0.046 0.000 0.997 67 F HN 0.128 nan 8.300 nan 0.000 0.479 68 D N -0.088 120.505 120.400 0.323 0.000 2.117 68 D HA -0.174 4.464 4.640 -0.003 0.000 0.198 68 D C 2.509 178.849 176.300 0.068 0.000 0.982 68 D CA 1.531 55.680 54.000 0.248 0.000 0.828 68 D CB -0.948 40.034 40.800 0.303 0.000 0.967 68 D HN 0.355 nan 8.370 nan 0.000 0.464 69 C N 0.910 120.110 119.300 -0.167 0.000 2.413 69 C HA -0.076 4.382 4.460 -0.003 0.000 0.276 69 C C 2.814 177.736 174.990 -0.113 0.000 1.248 69 C CA 1.091 59.925 59.018 -0.307 0.000 1.742 69 C CB -1.249 26.261 27.740 -0.383 0.000 2.017 69 C HN 0.458 nan 8.230 nan 0.000 0.481 70 G N -0.773 107.962 108.800 -0.108 0.000 2.421 70 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.216 70 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.216 70 G C 1.199 176.168 174.900 0.116 0.000 1.171 70 G CA 1.421 46.468 45.100 -0.088 0.000 0.775 70 G HN 0.747 nan 8.290 nan 0.000 0.543 71 H N 0.814 119.839 119.070 -0.075 0.000 2.319 71 H HA -0.115 4.440 4.556 -0.002 0.000 0.297 71 H C 2.051 177.426 175.328 0.078 0.000 1.097 71 H CA 2.293 58.332 56.048 -0.015 0.000 1.285 71 H CB -0.092 29.663 29.762 -0.012 0.000 1.368 71 H HN 0.262 nan 8.280 nan 0.000 0.495 72 D N -0.096 120.434 120.400 0.218 0.000 2.178 72 D HA -0.091 4.547 4.640 -0.003 0.000 0.202 72 D C 2.326 178.682 176.300 0.093 0.000 0.974 72 D CA 0.877 55.013 54.000 0.227 0.000 0.841 72 D CB -0.176 40.709 40.800 0.142 0.000 0.953 72 D HN 0.417 nan 8.370 nan 0.000 0.478 73 L N 0.259 121.505 121.223 0.037 0.000 2.191 73 L HA -0.071 4.267 4.340 -0.003 0.000 0.212 73 L C 2.056 178.956 176.870 0.051 0.000 1.103 73 L CA 0.881 55.748 54.840 0.044 0.000 0.769 73 L CB -0.252 41.841 42.059 0.057 0.000 0.908 73 L HN -0.019 nan 8.230 nan 0.000 0.438 74 A N -1.344 121.477 122.820 0.002 0.000 2.238 74 A HA 0.074 4.392 4.320 -0.003 0.000 0.208 74 A C 0.749 178.241 177.584 -0.154 0.000 1.177 74 A CA 0.330 52.284 52.037 -0.138 0.000 0.804 74 A CB -0.353 18.456 19.000 -0.319 0.000 0.823 74 A HN 0.232 nan 8.150 nan 0.000 0.482 75 T N 2.714 117.240 114.554 -0.047 0.000 2.772 75 T HA 0.466 4.814 4.350 -0.003 0.000 0.288 75 T C -2.895 171.863 174.700 0.097 0.000 0.994 75 T CA -1.168 60.921 62.100 -0.018 0.000 0.951 75 T CB 1.478 70.373 68.868 0.045 0.000 0.933 75 T HN 0.031 nan 8.240 nan 0.000 0.447 76 P HA 0.225 nan 4.420 nan 0.000 0.268 76 P C 0.457 177.741 177.300 -0.028 0.000 1.205 76 P CA -0.274 62.843 63.100 0.029 0.000 0.771 76 P CB 0.556 32.254 31.700 -0.004 0.000 0.858 77 A N 3.095 125.931 122.820 0.026 0.000 2.015 77 A HA -0.147 4.171 4.320 -0.003 0.000 0.219 77 A C 1.348 178.852 177.584 -0.133 0.000 1.163 77 A CA 1.701 53.686 52.037 -0.087 0.000 0.646 77 A CB -0.873 18.211 19.000 0.140 0.000 0.806 77 A HN 0.629 nan 8.150 nan 0.000 0.448 78 D N -0.764 119.601 120.400 -0.059 0.000 2.342 78 D HA 0.006 4.644 4.640 -0.003 0.000 0.221 78 D C -0.168 176.103 176.300 -0.048 0.000 1.101 78 D CA -0.314 53.658 54.000 -0.047 0.000 0.837 78 D CB -0.462 40.329 40.800 -0.015 0.000 0.938 78 D HN 0.290 nan 8.370 nan 0.000 0.508 79 D N 0.691 121.056 120.400 -0.059 0.000 2.358 79 D HA 0.111 4.750 4.640 -0.003 0.000 0.258 79 D C 1.246 177.522 176.300 -0.040 0.000 1.223 79 D CA 0.361 54.349 54.000 -0.021 0.000 0.886 79 D CB 1.191 42.004 40.800 0.022 0.000 1.120 79 D HN 0.361 nan 8.370 nan 0.000 0.482 80 E N 3.608 123.787 120.200 -0.036 0.000 2.106 80 E HA -0.215 4.133 4.350 -0.003 0.000 0.192 80 E C 2.153 178.701 176.600 -0.086 0.000 0.984 80 E CA 1.776 58.143 56.400 -0.055 0.000 0.806 80 E CB -0.659 nan 29.700 nan 0.000 0.750 80 E HN 0.665 nan 8.360 nan 0.000 0.458 81 R N 0.513 120.944 120.500 -0.116 0.000 2.193 81 R HA 0.061 4.399 4.340 -0.003 0.000 0.213 81 R C 0.954 176.970 176.300 -0.472 0.000 1.055 81 R CA 1.201 57.128 56.100 -0.289 0.000 0.995 81 R CB -0.466 nan 30.300 nan 0.000 0.893 81 R HN 0.703 nan 8.270 nan 0.000 0.459 82 H N -0.686 118.362 119.070 -0.037 0.000 2.600 82 H HA 0.502 5.056 4.556 -0.003 0.000 0.357 82 H C -0.866 174.419 175.328 -0.071 0.000 1.106 82 H CA -0.247 55.789 56.048 -0.020 0.000 1.193 82 H CB 2.118 31.871 29.762 -0.015 0.000 1.594 82 H HN 0.405 nan 8.280 nan 0.000 0.526 83 S N 1.758 117.514 115.700 0.093 0.000 2.634 83 S HA 0.559 5.027 4.470 -0.003 0.000 0.296 83 S C -0.700 173.972 174.600 0.120 0.000 1.104 83 S CA -0.823 57.353 58.200 -0.040 0.000 0.920 83 S CB 1.272 64.463 63.200 -0.014 0.000 1.111 83 S HN 0.216 nan 8.310 nan 0.000 0.493 84 F N 1.125 121.168 119.950 0.155 0.000 2.518 84 F HA 0.522 5.046 4.527 -0.004 0.000 0.359 84 F C 1.617 177.509 175.800 0.154 0.000 1.118 84 F CA 0.017 58.126 58.000 0.182 0.000 1.287 84 F CB 0.227 39.312 39.000 0.141 0.000 1.132 84 F HN 0.991 nan 8.300 nan 0.000 0.587 85 K N 3.096 123.725 120.400 0.382 0.000 2.399 85 K HA 0.161 4.480 4.320 -0.003 0.000 0.196 85 K C 0.074 176.768 176.600 0.156 0.000 1.103 85 K CA -0.004 56.391 56.287 0.180 0.000 0.986 85 K CB -0.484 32.036 32.500 0.033 0.000 0.952 85 K HN 0.477 nan 8.250 nan 0.000 0.541 86 F N 2.767 122.758 119.950 0.068 0.000 2.420 86 F HA 0.400 4.925 4.527 -0.003 0.000 0.352 86 F C -0.073 175.709 175.800 -0.030 0.000 1.108 86 F CA -0.671 57.315 58.000 -0.022 0.000 1.162 86 F CB 1.081 40.045 39.000 -0.061 0.000 1.118 86 F HN -0.073 nan 8.300 nan 0.000 0.510 87 K N 5.560 125.500 120.400 -0.768 0.000 2.292 87 K HA 0.154 4.472 4.320 -0.003 0.000 0.257 87 K C 0.285 176.375 176.600 -0.849 0.000 0.940 87 K CA -0.691 55.258 56.287 -0.563 0.000 0.811 87 K CB 2.072 34.390 32.500 -0.304 0.000 1.120 87 K HN 0.656 nan 8.250 nan 0.000 0.428 88 Q N 1.157 120.727 119.800 -0.384 0.000 2.245 88 Q HA -0.092 4.246 4.340 -0.003 0.000 0.201 88 Q C 0.785 176.746 176.000 -0.064 0.000 0.955 88 Q CA 1.360 57.082 55.803 -0.135 0.000 0.870 88 Q CB 0.016 28.868 28.738 0.189 0.000 0.945 88 Q HN 0.534 nan 8.270 nan 0.000 0.461 89 E N 1.292 121.443 120.200 -0.082 0.000 2.033 89 E HA -0.227 4.121 4.350 -0.003 0.000 0.199 89 E C 2.172 178.769 176.600 -0.005 0.000 1.011 89 E CA 2.070 58.456 56.400 -0.022 0.000 0.815 89 E CB -0.173 29.507 29.700 -0.033 0.000 0.755 89 E HN 0.532 nan 8.360 nan 0.000 0.451 90 Q N -0.616 119.149 119.800 -0.058 0.000 2.046 90 Q HA -0.066 4.272 4.340 -0.003 0.000 0.200 90 Q C -0.620 175.405 176.000 0.042 0.000 0.975 90 Q CA 1.453 57.239 55.803 -0.028 0.000 0.836 90 Q CB -0.922 27.762 28.738 -0.090 0.000 0.896 90 Q HN 0.287 nan 8.270 nan 0.000 0.428 91 P HA -0.105 nan 4.420 nan 0.000 0.216 91 P C 1.043 178.617 177.300 0.456 0.000 1.150 91 P CA 1.428 64.637 63.100 0.182 0.000 0.837 91 P CB -0.069 31.622 31.700 -0.015 0.000 0.786 92 T N -0.979 113.786 114.554 0.351 0.000 2.851 92 T HA -0.042 4.306 4.350 -0.003 0.000 0.262 92 T C 1.884 176.697 174.700 0.188 0.000 1.043 92 T CA 0.831 63.123 62.100 0.321 0.000 1.140 92 T CB -0.958 68.073 68.868 0.271 0.000 0.872 92 T HN -0.124 nan 8.240 nan 0.000 0.446 93 V N 0.404 120.411 119.914 0.154 0.000 2.392 93 V HA -0.174 3.944 4.120 -0.003 0.000 0.249 93 V C 2.037 178.212 176.094 0.135 0.000 1.059 93 V CA 1.521 63.886 62.300 0.107 0.000 1.051 93 V CB -0.634 31.236 31.823 0.079 0.000 0.658 93 V HN 0.641 nan 8.190 nan 0.000 0.455 94 W N 0.526 121.823 121.300 -0.006 0.000 2.335 94 W HA -0.205 4.453 4.660 -0.003 0.000 0.311 94 W C 2.172 178.661 176.519 -0.049 0.000 1.213 94 W CA 1.843 59.172 57.345 -0.026 0.000 1.274 94 W CB -0.393 29.057 29.460 -0.017 0.000 1.148 94 W HN 0.153 nan 8.180 nan 0.000 0.498 95 L N 0.369 121.569 121.223 -0.038 0.000 2.012 95 L HA -0.244 4.094 4.340 -0.003 0.000 0.210 95 L C 2.462 179.211 176.870 -0.201 0.000 1.073 95 L CA 2.026 56.703 54.840 -0.272 0.000 0.748 95 L CB -1.029 40.957 42.059 -0.121 0.000 0.891 95 L HN 0.066 nan 8.230 nan 0.000 0.431 96 E N 0.022 120.165 120.200 -0.094 0.000 2.085 96 E HA -0.249 4.099 4.350 -0.003 0.000 0.194 96 E C 2.066 178.581 176.600 -0.142 0.000 0.994 96 E CA 1.326 57.674 56.400 -0.087 0.000 0.801 96 E CB -0.072 29.609 29.700 -0.032 0.000 0.743 96 E HN 0.531 nan 8.360 nan 0.000 0.453 97 E N 0.880 120.984 120.200 -0.160 0.000 2.085 97 E HA -0.191 4.157 4.350 -0.003 0.000 0.194 97 E C 2.004 178.404 176.600 -0.332 0.000 0.994 97 E CA 1.058 57.343 56.400 -0.192 0.000 0.801 97 E CB 0.019 29.634 29.700 -0.142 0.000 0.743 97 E HN 0.156 nan 8.360 nan 0.000 0.453 98 K N 0.468 120.578 120.400 -0.482 0.000 2.025 98 K HA -0.106 4.212 4.320 -0.003 0.000 0.207 98 K C 2.224 178.363 176.600 -0.769 0.000 1.049 98 K CA 1.015 56.831 56.287 -0.785 0.000 0.933 98 K CB -0.178 31.853 32.500 -0.781 0.000 0.714 98 K HN 0.105 nan 8.250 nan 0.000 0.438 99 I N 1.800 122.142 120.570 -0.379 0.000 2.151 99 I HA -0.329 3.839 4.170 -0.003 0.000 0.243 99 I C 1.764 177.772 176.117 -0.182 0.000 1.080 99 I CA 1.356 62.528 61.300 -0.213 0.000 1.339 99 I CB -0.345 37.599 38.000 -0.094 0.000 1.039 99 I HN 0.149 nan 8.210 nan 0.000 0.409 100 D N 0.699 120.988 120.400 -0.184 0.000 2.084 100 D HA -0.156 4.482 4.640 -0.003 0.000 0.194 100 D C 1.954 178.164 176.300 -0.151 0.000 0.990 100 D CA 1.169 55.090 54.000 -0.132 0.000 0.826 100 D CB -0.549 40.185 40.800 -0.110 0.000 0.971 100 D HN 0.268 nan 8.370 nan 0.000 0.453 101 N N 0.105 118.662 118.700 -0.238 0.000 2.043 101 N HA -0.168 4.570 4.740 -0.003 0.000 0.193 101 N C 1.866 177.292 175.510 -0.140 0.000 1.037 101 N CA 0.909 53.833 53.050 -0.211 0.000 0.851 101 N CB -0.602 37.712 38.487 -0.288 0.000 1.027 101 N HN 0.285 nan 8.380 nan 0.000 0.422 102 Y N 1.431 121.536 120.300 -0.325 0.000 2.293 102 Y HA -0.020 4.529 4.550 -0.003 0.000 0.291 102 Y C 2.570 178.339 175.900 -0.219 0.000 1.137 102 Y CA 0.605 58.466 58.100 -0.398 0.000 1.202 102 Y CB -1.288 36.928 38.460 -0.407 0.000 0.990 102 Y HN 0.061 nan 8.280 nan 0.000 0.537 103 T N -0.253 114.303 114.554 0.004 0.000 2.821 103 T HA -0.198 4.150 4.350 -0.003 0.000 0.267 103 T C 2.080 176.765 174.700 -0.025 0.000 1.046 103 T CA 1.719 63.824 62.100 0.008 0.000 1.139 103 T CB -0.332 68.545 68.868 0.015 0.000 0.871 103 T HN 0.533 nan 8.240 nan 0.000 0.454 104 Q N 1.106 120.877 119.800 -0.049 0.000 2.187 104 Q HA 0.022 4.360 4.340 -0.003 0.000 0.199 104 Q C 2.635 178.586 176.000 -0.083 0.000 0.957 104 Q CA 1.129 56.901 55.803 -0.052 0.000 0.857 104 Q CB -1.620 27.091 28.738 -0.045 0.000 0.929 104 Q HN 0.714 nan 8.270 nan 0.000 0.453 105 V N 0.194 120.028 119.914 -0.135 0.000 2.591 105 V HA 0.118 4.236 4.120 -0.003 0.000 0.249 105 V C 1.722 177.545 176.094 -0.452 0.000 1.053 105 V CA 0.467 62.618 62.300 -0.248 0.000 1.068 105 V CB -1.220 30.451 31.823 -0.253 0.000 0.689 105 V HN 0.585 nan 8.190 nan 0.000 0.462 106 V N -1.984 117.724 119.914 -0.343 0.000 3.003 106 V HA 0.505 4.623 4.120 -0.003 0.000 0.305 106 V C -2.103 173.940 176.094 -0.085 0.000 1.078 106 V CA -2.146 59.992 62.300 -0.270 0.000 1.083 106 V CB -0.154 31.601 31.823 -0.114 0.000 1.039 106 V HN 0.271 nan 8.190 nan 0.000 0.481 107 P HA 0.301 nan 4.420 nan 0.000 0.266 107 P C -0.275 177.040 177.300 0.025 0.000 1.195 107 P CA 0.276 63.397 63.100 0.034 0.000 0.768 107 P CB 0.299 32.038 31.700 0.066 0.000 0.838 108 A N 2.805 125.637 122.820 0.021 0.000 2.401 108 A HA 0.487 4.806 4.320 -0.003 0.000 0.259 108 A C 0.071 177.668 177.584 0.021 0.000 1.103 108 A CA -0.182 51.867 52.037 0.019 0.000 0.789 108 A CB -0.167 18.839 19.000 0.010 0.000 1.035 108 A HN 0.452 nan 8.150 nan 0.000 0.491 109 V N 0.787 120.715 119.914 0.023 0.000 2.656 109 V HA 0.884 5.003 4.120 -0.003 0.000 0.307 109 V C 0.002 176.088 176.094 -0.014 0.000 1.051 109 V CA -0.192 62.117 62.300 0.015 0.000 0.893 109 V CB 0.866 32.712 31.823 0.040 0.000 0.999 109 V HN 1.321 nan 8.190 nan 0.000 0.426 110 K N 1.660 122.037 120.400 -0.040 0.000 7.770 110 K HA -0.112 4.207 4.320 -0.003 0.000 0.193 110 K C -0.336 176.219 176.600 -0.075 0.000 1.581 110 K CA 0.721 56.986 56.287 -0.036 0.000 0.900 110 K CB -0.818 31.679 32.500 -0.005 0.000 0.430 110 K HN 0.817 nan 8.250 nan 0.000 0.438 111 K N 0.676 121.054 120.400 -0.037 0.000 2.177 111 K HA 0.365 4.683 4.320 -0.003 0.000 0.238 111 K C 0.102 176.686 176.600 -0.027 0.000 1.015 111 K CA -0.295 55.972 56.287 -0.034 0.000 0.922 111 K CB 0.066 32.609 32.500 0.072 0.000 1.127 111 K HN 0.298 nan 8.250 nan 0.000 0.469 112 F N 0.748 120.785 119.950 0.146 0.000 2.563 112 F HA 0.086 4.612 4.527 -0.002 0.000 0.363 112 F C 1.065 176.958 175.800 0.155 0.000 1.123 112 F CA -0.176 57.901 58.000 0.128 0.000 1.307 112 F CB 0.176 39.217 39.000 0.068 0.000 1.115 112 F HN 0.154 nan 8.300 nan 0.000 0.592 113 I N 4.351 125.148 120.570 0.379 0.000 2.365 113 I HA 0.195 4.363 4.170 -0.003 0.000 0.291 113 I C -0.320 175.923 176.117 0.209 0.000 1.004 113 I CA -0.204 61.261 61.300 0.275 0.000 1.311 113 I CB 0.805 39.000 38.000 0.326 0.000 1.401 113 I HN 0.331 nan 8.210 nan 0.000 0.491 114 L N 8.039 129.324 121.223 0.102 0.000 2.360 114 L HA 0.500 4.838 4.340 -0.003 0.000 0.271 114 L C -2.150 174.602 176.870 -0.197 0.000 1.057 114 L CA -1.927 52.915 54.840 0.003 0.000 0.803 114 L CB 1.082 43.166 42.059 0.041 0.000 1.207 114 L HN 0.339 nan 8.230 nan 0.000 0.445 115 P HA 0.326 nan 4.420 nan 0.000 0.276 115 P C -0.199 176.901 177.300 -0.334 0.000 1.235 115 P CA 0.219 62.882 63.100 -0.728 0.000 0.772 115 P CB 1.370 32.835 31.700 -0.393 0.000 0.871 116 G N 0.528 109.181 108.800 -0.245 0.000 2.362 116 G HA2 0.480 4.438 3.960 -0.003 0.000 0.288 116 G HA3 0.480 4.438 3.960 -0.003 0.000 0.288 116 G C -0.463 174.450 174.900 0.022 0.000 1.305 116 G CA 0.634 45.714 45.100 -0.033 0.000 0.910 116 G HN 0.852 nan 8.290 nan 0.000 0.518 117 G N -1.727 107.086 108.800 0.021 0.000 2.390 117 G HA2 0.513 4.471 3.960 -0.003 0.000 0.202 117 G HA3 0.513 4.471 3.960 -0.003 0.000 0.202 117 G C 0.763 175.670 174.900 0.012 0.000 1.210 117 G CA 0.937 46.046 45.100 0.015 0.000 1.271 117 G HN 2.637 nan 8.290 nan 0.000 0.543 118 T N -0.816 113.739 114.554 0.002 0.000 2.748 118 T HA 0.400 4.748 4.350 -0.003 0.000 0.304 118 T C 1.385 176.097 174.700 0.020 0.000 1.041 118 T CA 1.190 63.283 62.100 -0.011 0.000 1.033 118 T CB 1.471 70.314 68.868 -0.042 0.000 0.995 118 T HN 0.839 nan 8.240 nan 0.000 0.536 119 Q N -0.423 119.385 119.800 0.015 0.000 2.084 119 Q HA -0.103 4.235 4.340 -0.003 0.000 0.202 119 Q C 2.029 178.060 176.000 0.052 0.000 0.978 119 Q CA 1.299 57.128 55.803 0.043 0.000 0.844 119 Q CB -0.262 28.492 28.738 0.026 0.000 0.898 119 Q HN 0.726 nan 8.270 nan 0.000 0.426 120 L N 0.344 121.575 121.223 0.013 0.000 2.027 120 L HA -0.075 4.264 4.340 -0.003 0.000 0.206 120 L C 2.200 179.096 176.870 0.042 0.000 1.074 120 L CA 2.122 56.969 54.840 0.011 0.000 0.745 120 L CB -0.749 41.298 42.059 -0.020 0.000 0.898 120 L HN 0.232 nan 8.230 nan 0.000 0.433 121 A N -1.544 121.295 122.820 0.032 0.000 1.933 121 A HA -0.190 4.128 4.320 -0.003 0.000 0.218 121 A C 2.393 180.066 177.584 0.149 0.000 1.175 121 A CA 2.007 54.073 52.037 0.049 0.000 0.628 121 A CB -0.923 18.102 19.000 0.042 0.000 0.814 121 A HN 0.523 nan 8.150 nan 0.000 0.444 122 S N -0.225 115.570 115.700 0.158 0.000 2.368 122 S HA -0.026 4.442 4.470 -0.003 0.000 0.225 122 S C 2.324 177.073 174.600 0.248 0.000 1.030 122 S CA 1.141 59.460 58.200 0.198 0.000 0.999 122 S CB -0.462 62.820 63.200 0.137 0.000 0.844 122 S HN 0.802 nan 8.310 nan 0.000 0.459 123 A N 1.345 124.326 122.820 0.267 0.000 1.902 123 A HA -0.030 4.289 4.320 -0.003 0.000 0.217 123 A C 2.098 179.914 177.584 0.388 0.000 1.181 123 A CA 1.204 53.505 52.037 0.441 0.000 0.623 123 A CB -0.726 18.447 19.000 0.288 0.000 0.818 123 A HN 0.454 nan 8.150 nan 0.000 0.443 124 L N -1.465 119.864 121.223 0.178 0.000 2.141 124 L HA -0.170 4.168 4.340 -0.003 0.000 0.209 124 L C 2.607 179.475 176.870 -0.003 0.000 1.094 124 L CA 1.091 55.974 54.840 0.071 0.000 0.763 124 L CB -0.591 41.492 42.059 0.041 0.000 0.908 124 L HN 0.462 nan 8.230 nan 0.000 0.437 125 H N -0.905 118.211 119.070 0.077 0.000 2.389 125 H HA -0.091 4.463 4.556 -0.003 0.000 0.299 125 H C 2.380 177.704 175.328 -0.006 0.000 1.081 125 H CA 1.589 57.669 56.048 0.052 0.000 1.345 125 H CB 0.095 29.880 29.762 0.038 0.000 1.393 125 H HN 0.146 nan 8.280 nan 0.000 0.520 126 V N 1.111 121.075 119.914 0.084 0.000 2.343 126 V HA -0.243 3.875 4.120 -0.003 0.000 0.247 126 V C 2.837 178.729 176.094 -0.338 0.000 1.051 126 V CA 1.447 63.625 62.300 -0.203 0.000 1.036 126 V CB -1.004 30.559 31.823 -0.433 0.000 0.654 126 V HN 0.445 nan 8.190 nan 0.000 0.451 127 A N 0.136 122.847 122.820 -0.182 0.000 1.908 127 A HA -0.302 4.016 4.320 -0.003 0.000 0.218 127 A C 2.403 179.763 177.584 -0.372 0.000 1.181 127 A CA 2.270 54.069 52.037 -0.398 0.000 0.627 127 A CB -0.626 17.817 19.000 -0.929 0.000 0.818 127 A HN 0.515 nan 8.150 nan 0.000 0.445 128 R N -0.352 120.077 120.500 -0.119 0.000 2.083 128 R HA -0.175 4.163 4.340 -0.003 0.000 0.237 128 R C 2.381 178.730 176.300 0.081 0.000 1.137 128 R CA 2.515 58.711 56.100 0.160 0.000 0.951 128 R CB -0.640 29.807 30.300 0.246 0.000 0.851 128 R HN 0.677 nan 8.270 nan 0.000 0.434 129 T N -1.393 113.162 114.554 0.000 0.000 2.857 129 T HA -0.029 4.320 4.350 -0.003 0.000 0.266 129 T C 2.033 176.691 174.700 -0.070 0.000 1.048 129 T CA 1.196 63.277 62.100 -0.031 0.000 1.139 129 T CB -0.299 68.535 68.868 -0.057 0.000 0.874 129 T HN 0.249 nan 8.240 nan 0.000 0.455 130 I N 1.637 122.125 120.570 -0.135 0.000 2.315 130 I HA -0.132 4.037 4.170 -0.003 0.000 0.248 130 I C 2.870 178.973 176.117 -0.023 0.000 1.117 130 I CA 1.285 62.515 61.300 -0.118 0.000 1.404 130 I CB -0.875 37.008 38.000 -0.196 0.000 1.071 130 I HN 0.276 nan 8.210 nan 0.000 0.419 131 T N 0.593 115.166 114.554 0.032 0.000 2.720 131 T HA -0.206 4.142 4.350 -0.003 0.000 0.268 131 T C 2.021 176.758 174.700 0.060 0.000 1.037 131 T CA 1.479 63.644 62.100 0.108 0.000 1.144 131 T CB -0.265 68.754 68.868 0.251 0.000 0.864 131 T HN 0.304 nan 8.240 nan 0.000 0.444 132 R N 0.263 120.789 120.500 0.044 0.000 2.148 132 R HA 0.094 4.432 4.340 -0.003 0.000 0.223 132 R C 2.609 178.910 176.300 0.001 0.000 1.088 132 R CA 0.815 56.928 56.100 0.021 0.000 0.985 132 R CB -0.120 30.191 30.300 0.018 0.000 0.880 132 R HN 0.304 nan 8.270 nan 0.000 0.451 133 R N 0.650 121.143 120.500 -0.011 0.000 2.062 133 R HA -0.049 4.289 4.340 -0.003 0.000 0.229 133 R C 2.097 178.392 176.300 -0.008 0.000 1.128 133 R CA 1.467 57.555 56.100 -0.019 0.000 0.960 133 R CB -0.248 30.029 30.300 -0.038 0.000 0.855 133 R HN 0.184 nan 8.270 nan 0.000 0.432 134 A N 0.997 123.817 122.820 0.001 0.000 1.908 134 A HA -0.236 4.082 4.320 -0.003 0.000 0.218 134 A C 2.069 179.658 177.584 0.008 0.000 1.181 134 A CA 1.760 53.801 52.037 0.006 0.000 0.627 134 A CB -0.699 18.311 19.000 0.017 0.000 0.818 134 A HN 0.634 nan 8.150 nan 0.000 0.445 135 E N -0.295 119.912 120.200 0.012 0.000 2.085 135 E HA -0.243 4.105 4.350 -0.003 0.000 0.194 135 E C 2.284 178.886 176.600 0.004 0.000 0.994 135 E CA 1.299 57.705 56.400 0.009 0.000 0.801 135 E CB -0.114 29.592 29.700 0.010 0.000 0.743 135 E HN 0.610 nan 8.360 nan 0.000 0.453 136 R N -0.044 120.456 120.500 0.000 0.000 2.091 136 R HA -0.188 4.150 4.340 -0.003 0.000 0.238 136 R C 2.492 178.793 176.300 0.001 0.000 1.136 136 R CA 1.596 57.695 56.100 -0.002 0.000 0.959 136 R CB -0.299 29.996 30.300 -0.008 0.000 0.856 136 R HN 0.147 nan 8.270 nan 0.000 0.437 137 Q N 1.121 120.922 119.800 0.002 0.000 2.172 137 Q HA -0.030 4.308 4.340 -0.003 0.000 0.200 137 Q C 1.830 177.836 176.000 0.010 0.000 0.964 137 Q CA 1.304 57.112 55.803 0.007 0.000 0.855 137 Q CB -0.076 28.667 28.738 0.009 0.000 0.918 137 Q HN 0.341 nan 8.270 nan 0.000 0.444 138 I N -0.788 119.786 120.570 0.008 0.000 2.226 138 I HA -0.255 3.914 4.170 -0.003 0.000 0.245 138 I C 1.958 178.079 176.117 0.007 0.000 1.100 138 I CA 0.830 62.133 61.300 0.006 0.000 1.374 138 I CB -0.240 37.759 38.000 -0.000 0.000 1.057 138 I HN 0.046 nan 8.210 nan 0.000 0.413 139 V N 0.385 120.302 119.914 0.006 0.000 2.343 139 V HA -0.315 3.803 4.120 -0.003 0.000 0.247 139 V C 2.468 178.567 176.094 0.009 0.000 1.051 139 V CA 2.006 64.310 62.300 0.007 0.000 1.036 139 V CB -0.671 31.154 31.823 0.004 0.000 0.654 139 V HN 0.441 nan 8.190 nan 0.000 0.451 140 Q N 0.059 119.864 119.800 0.008 0.000 2.077 140 Q HA -0.257 4.081 4.340 -0.003 0.000 0.206 140 Q C 2.020 178.029 176.000 0.014 0.000 0.989 140 Q CA 2.315 58.123 55.803 0.010 0.000 0.853 140 Q CB -0.614 28.130 28.738 0.009 0.000 0.907 140 Q HN 0.540 nan 8.270 nan 0.000 0.418 141 L N -0.156 121.077 121.223 0.017 0.000 2.017 141 L HA -0.119 4.219 4.340 -0.003 0.000 0.208 141 L C 2.347 179.231 176.870 0.024 0.000 1.073 141 L CA 2.346 57.199 54.840 0.023 0.000 0.745 141 L CB -0.698 41.376 42.059 0.026 0.000 0.894 141 L HN 0.533 nan 8.230 nan 0.000 0.432 142 M N -0.935 118.677 119.600 0.020 0.000 2.202 142 M HA -0.254 4.224 4.480 -0.003 0.000 0.262 142 M C 2.182 178.496 176.300 0.023 0.000 1.063 142 M CA 1.701 57.014 55.300 0.022 0.000 1.097 142 M CB -0.159 32.451 32.600 0.016 0.000 1.382 142 M HN 0.252 nan 8.290 nan 0.000 0.413 143 R N -0.217 120.294 120.500 0.018 0.000 2.280 143 R HA -0.057 4.281 4.340 -0.003 0.000 0.207 143 R C 1.280 177.591 176.300 0.019 0.000 1.043 143 R CA 1.044 57.154 56.100 0.017 0.000 1.006 143 R CB 0.025 30.332 30.300 0.012 0.000 0.885 143 R HN 0.599 nan 8.270 nan 0.000 0.467 144 E N -0.508 119.705 120.200 0.022 0.000 2.399 144 E HA 0.082 4.431 4.350 -0.003 0.000 0.205 144 E C -0.100 176.518 176.600 0.029 0.000 0.906 144 E CA 0.297 56.711 56.400 0.023 0.000 0.998 144 E CB 0.775 30.488 29.700 0.022 0.000 1.002 144 E HN 0.107 nan 8.360 nan 0.000 0.501 145 E N 0.519 120.740 120.200 0.036 0.000 2.390 145 E HA 0.167 4.515 4.350 -0.003 0.000 0.277 145 E C -1.028 175.608 176.600 0.060 0.000 0.939 145 E CA -0.446 55.982 56.400 0.047 0.000 0.769 145 E CB 1.674 31.404 29.700 0.050 0.000 1.251 145 E HN -0.209 nan 8.360 nan 0.000 0.450 146 Q N 1.009 120.856 119.800 0.078 0.000 2.313 146 Q HA 0.395 4.733 4.340 -0.003 0.000 0.266 146 Q C 0.493 176.584 176.000 0.152 0.000 0.989 146 Q CA -0.117 55.750 55.803 0.107 0.000 0.890 146 Q CB 0.009 28.819 28.738 0.119 0.000 1.200 146 Q HN 0.503 nan 8.270 nan 0.000 0.396 147 I N -1.246 119.391 120.570 0.111 0.000 3.067 147 I HA 0.641 4.809 4.170 -0.003 0.000 0.312 147 I C -0.003 176.040 176.117 -0.124 0.000 1.073 147 I CA -1.447 59.876 61.300 0.039 0.000 1.016 147 I CB 1.989 39.975 38.000 -0.023 0.000 1.227 147 I HN 0.373 nan 8.210 nan 0.000 0.456 148 N N 2.782 121.114 118.700 -0.613 0.000 2.402 148 N HA 0.063 4.802 4.740 -0.003 0.000 0.259 148 N C 0.640 175.995 175.510 -0.258 0.000 1.167 148 N CA 0.145 52.732 53.050 -0.771 0.000 0.949 148 N CB 0.615 38.316 38.487 -1.311 0.000 1.212 148 N HN 0.592 nan 8.380 nan 0.000 0.493 149 Q N 1.805 121.545 119.800 -0.099 0.000 2.297 149 Q HA -0.145 4.193 4.340 -0.003 0.000 0.208 149 Q C 0.352 176.373 176.000 0.035 0.000 0.981 149 Q CA 1.167 56.962 55.803 -0.013 0.000 0.876 149 Q CB 0.083 28.834 28.738 0.021 0.000 0.921 149 Q HN 0.635 nan 8.270 nan 0.000 0.446 150 D N -0.041 120.394 120.400 0.058 0.000 2.149 150 D HA -0.118 4.520 4.640 -0.003 0.000 0.198 150 D C 1.962 178.440 176.300 0.297 0.000 0.990 150 D CA 0.689 54.801 54.000 0.187 0.000 0.839 150 D CB -0.047 40.877 40.800 0.206 0.000 0.948 150 D HN 0.030 nan 8.370 nan 0.000 0.460 151 V N 0.601 120.588 119.914 0.122 0.000 2.343 151 V HA -0.211 3.907 4.120 -0.003 0.000 0.247 151 V C 2.340 178.467 176.094 0.055 0.000 1.051 151 V CA 1.130 63.398 62.300 -0.053 0.000 1.036 151 V CB -0.426 31.289 31.823 -0.181 0.000 0.654 151 V HN 0.194 nan 8.190 nan 0.000 0.451 152 L N -0.133 121.117 121.223 0.045 0.000 2.046 152 L HA -0.110 4.228 4.340 -0.003 0.000 0.208 152 L C 2.133 179.052 176.870 0.081 0.000 1.077 152 L CA 1.772 56.641 54.840 0.048 0.000 0.747 152 L CB -0.525 41.549 42.059 0.025 0.000 0.896 152 L HN 0.220 nan 8.230 nan 0.000 0.432 153 I N -1.321 119.322 120.570 0.121 0.000 2.127 153 I HA -0.341 3.827 4.170 -0.003 0.000 0.241 153 I C 2.342 178.566 176.117 0.178 0.000 1.075 153 I CA 1.827 63.207 61.300 0.135 0.000 1.334 153 I CB -0.473 37.618 38.000 0.151 0.000 1.040 153 I HN 0.310 nan 8.210 nan 0.000 0.405 154 F N 1.392 121.415 119.950 0.122 0.000 2.102 154 F HA -0.235 4.290 4.527 -0.004 0.000 0.298 154 F C 2.325 178.163 175.800 0.064 0.000 1.105 154 F CA 1.637 59.721 58.000 0.139 0.000 1.239 154 F CB -0.120 39.031 39.000 0.252 0.000 0.991 154 F HN -0.097 nan 8.300 nan 0.000 0.474 155 I N 0.586 121.165 120.570 0.015 0.000 2.315 155 I HA -0.263 3.905 4.170 -0.003 0.000 0.248 155 I C 2.127 178.194 176.117 -0.084 0.000 1.117 155 I CA 1.254 62.502 61.300 -0.087 0.000 1.404 155 I CB -1.660 36.353 38.000 0.021 0.000 1.071 155 I HN 0.276 nan 8.210 nan 0.000 0.419 156 N N 1.673 120.352 118.700 -0.035 0.000 2.025 156 N HA -0.253 4.486 4.740 -0.003 0.000 0.194 156 N C 1.972 177.447 175.510 -0.058 0.000 1.044 156 N CA 1.708 54.742 53.050 -0.027 0.000 0.851 156 N CB -0.188 38.298 38.487 -0.002 0.000 1.036 156 N HN 0.027 nan 8.380 nan 0.000 0.422 157 R N -0.084 120.364 120.500 -0.086 0.000 2.105 157 R HA -0.009 4.329 4.340 -0.003 0.000 0.239 157 R C 2.036 178.235 176.300 -0.169 0.000 1.135 157 R CA 0.715 56.753 56.100 -0.104 0.000 0.967 157 R CB -0.932 29.320 30.300 -0.081 0.000 0.861 157 R HN 0.363 nan 8.270 nan 0.000 0.442 158 L N 0.313 121.340 121.223 -0.326 0.000 2.083 158 L HA -0.132 4.206 4.340 -0.003 0.000 0.209 158 L C 1.963 178.764 176.870 -0.114 0.000 1.083 158 L CA 2.276 56.884 54.840 -0.387 0.000 0.752 158 L CB -0.726 40.996 42.059 -0.562 0.000 0.899 158 L HN 0.363 nan 8.230 nan 0.000 0.433 159 S N -1.995 113.724 115.700 0.032 0.000 2.428 159 S HA -0.137 4.331 4.470 -0.003 0.000 0.230 159 S C 1.668 176.366 174.600 0.162 0.000 1.014 159 S CA 0.929 59.246 58.200 0.195 0.000 0.957 159 S CB -0.612 62.676 63.200 0.147 0.000 0.784 159 S HN 0.477 nan 8.310 nan 0.000 0.499 160 D N 0.687 121.124 120.400 0.062 0.000 2.144 160 D HA -0.051 4.587 4.640 -0.003 0.000 0.200 160 D C 1.568 177.915 176.300 0.077 0.000 0.978 160 D CA 1.160 55.198 54.000 0.064 0.000 0.833 160 D CB -0.596 40.205 40.800 0.002 0.000 0.961 160 D HN 0.590 nan 8.370 nan 0.000 0.470 161 Y N 0.801 121.034 120.300 -0.113 0.000 2.081 161 Y HA -0.295 4.253 4.550 -0.003 0.000 0.280 161 Y C 1.975 177.822 175.900 -0.088 0.000 1.163 161 Y CA 1.590 59.569 58.100 -0.201 0.000 1.135 161 Y CB -0.576 37.626 38.460 -0.430 0.000 0.970 161 Y HN -0.166 nan 8.280 nan 0.000 0.498 162 F N -0.805 119.122 119.950 -0.038 0.000 2.171 162 F HA -0.155 4.370 4.527 -0.003 0.000 0.300 162 F C 2.255 177.945 175.800 -0.183 0.000 1.090 162 F CA 1.408 59.334 58.000 -0.124 0.000 1.293 162 F CB -1.370 37.677 39.000 0.079 0.000 1.013 162 F HN 0.199 nan 8.300 nan 0.000 0.486 163 F N 0.765 120.702 119.950 -0.022 0.000 2.075 163 F HA -0.177 4.349 4.527 -0.003 0.000 0.297 163 F C 2.395 178.126 175.800 -0.115 0.000 1.113 163 F CA 1.597 59.547 58.000 -0.084 0.000 1.218 163 F CB -0.782 38.229 39.000 0.019 0.000 0.984 163 F HN -0.085 nan 8.300 nan 0.000 0.472 164 A N 0.412 123.272 122.820 0.067 0.000 1.883 164 A HA -0.122 4.196 4.320 -0.003 0.000 0.217 164 A C 2.383 179.917 177.584 -0.083 0.000 1.186 164 A CA 2.057 54.097 52.037 0.006 0.000 0.624 164 A CB -1.656 17.381 19.000 0.062 0.000 0.822 164 A HN 0.548 nan 8.150 nan 0.000 0.444 165 A N -0.330 122.357 122.820 -0.222 0.000 1.933 165 A HA 0.190 4.509 4.320 -0.003 0.000 0.218 165 A C 2.483 179.956 177.584 -0.185 0.000 1.175 165 A CA 1.994 53.886 52.037 -0.240 0.000 0.628 165 A CB -0.949 17.770 19.000 -0.467 0.000 0.814 165 A HN 1.046 nan 8.150 nan 0.000 0.444 166 A N 0.055 122.715 122.820 -0.267 0.000 1.877 166 A HA -0.185 4.133 4.320 -0.003 0.000 0.216 166 A C 2.253 179.702 177.584 -0.224 0.000 1.186 166 A CA 1.537 53.380 52.037 -0.322 0.000 0.620 166 A CB -0.517 17.986 19.000 -0.829 0.000 0.822 166 A HN 0.540 nan 8.150 nan 0.000 0.443 167 R N -2.208 118.125 120.500 -0.279 0.000 2.091 167 R HA -0.177 4.161 4.340 -0.003 0.000 0.238 167 R C 2.170 178.455 176.300 -0.025 0.000 1.136 167 R CA 1.765 57.776 56.100 -0.150 0.000 0.959 167 R CB -0.584 29.598 30.300 -0.196 0.000 0.856 167 R HN 0.685 nan 8.270 nan 0.000 0.437 168 Y N 1.316 121.487 120.300 -0.215 0.000 2.200 168 Y HA -0.149 4.399 4.550 -0.003 0.000 0.290 168 Y C 2.281 178.113 175.900 -0.112 0.000 1.137 168 Y CA 0.963 58.923 58.100 -0.232 0.000 1.163 168 Y CB -0.504 37.573 38.460 -0.640 0.000 0.988 168 Y HN 0.043 nan 8.280 nan 0.000 0.518 169 A N 0.449 123.161 122.820 -0.180 0.000 1.902 169 A HA -0.228 4.091 4.320 -0.003 0.000 0.217 169 A C 2.173 179.672 177.584 -0.143 0.000 1.181 169 A CA 1.868 53.788 52.037 -0.196 0.000 0.623 169 A CB -0.802 18.135 19.000 -0.105 0.000 0.818 169 A HN 0.550 nan 8.150 nan 0.000 0.443 170 N N -1.223 117.433 118.700 -0.075 0.000 2.069 170 N HA -0.199 4.539 4.740 -0.003 0.000 0.191 170 N C 1.625 177.105 175.510 -0.049 0.000 1.031 170 N CA 1.846 54.868 53.050 -0.046 0.000 0.852 170 N CB -0.703 37.782 38.487 -0.003 0.000 1.018 170 N HN 0.674 nan 8.380 nan 0.000 0.423 171 Y N 1.692 121.904 120.300 -0.145 0.000 2.151 171 Y HA -0.126 4.423 4.550 -0.003 0.000 0.284 171 Y C 2.160 177.948 175.900 -0.186 0.000 1.166 171 Y CA 1.431 59.451 58.100 -0.133 0.000 1.163 171 Y CB -0.502 37.910 38.460 -0.081 0.000 0.974 171 Y HN 0.018 nan 8.280 nan 0.000 0.511 172 L N 0.107 121.129 121.223 -0.335 0.000 2.265 172 L HA -0.170 4.168 4.340 -0.003 0.000 0.215 172 L C 1.448 178.150 176.870 -0.281 0.000 1.117 172 L CA 1.502 56.105 54.840 -0.394 0.000 0.782 172 L CB -0.352 41.470 42.059 -0.395 0.000 0.914 172 L HN 0.336 nan 8.230 nan 0.000 0.441 173 E N -0.526 119.515 120.200 -0.264 0.000 2.558 173 E HA 0.063 4.411 4.350 -0.003 0.000 0.205 173 E C -0.188 176.265 176.600 -0.244 0.000 1.006 173 E CA -0.139 56.086 56.400 -0.292 0.000 0.961 173 E CB 0.571 30.099 29.700 -0.287 0.000 1.044 173 E HN 0.299 nan 8.360 nan 0.000 0.465 174 Q N 0.581 120.236 119.800 -0.242 0.000 2.475 174 Q HA -0.238 4.100 4.340 -0.003 0.000 0.280 174 Q C -0.257 175.674 176.000 -0.114 0.000 1.234 174 Q CA 0.570 56.263 55.803 -0.183 0.000 0.873 174 Q CB -1.223 27.417 28.738 -0.164 0.000 1.256 174 Q HN 0.133 nan 8.270 nan 0.000 0.475 175 Q N 0.847 120.590 119.800 -0.096 0.000 2.314 175 Q HA 0.412 4.750 4.340 -0.003 0.000 0.259 175 Q C -2.546 173.442 176.000 -0.021 0.000 0.951 175 Q CA -2.250 53.518 55.803 -0.058 0.000 0.909 175 Q CB 1.294 29.994 28.738 -0.062 0.000 1.236 175 Q HN -0.083 nan 8.270 nan 0.000 0.444 176 P HA 0.074 nan 4.420 nan 0.000 0.271 176 P C -0.870 176.439 177.300 0.015 0.000 1.218 176 P CA -0.102 63.005 63.100 0.012 0.000 0.780 176 P CB 0.580 32.285 31.700 0.008 0.000 0.901 177 D N 1.822 122.239 120.400 0.028 0.000 2.423 177 D HA 0.010 4.648 4.640 -0.003 0.000 0.238 177 D C 0.448 176.763 176.300 0.026 0.000 1.142 177 D CA 0.465 54.482 54.000 0.028 0.000 0.884 177 D CB 0.548 41.371 40.800 0.038 0.000 1.199 177 D HN 0.351 nan 8.370 nan 0.000 0.438 178 M N 2.351 121.960 119.600 0.015 0.000 2.200 178 M HA 0.201 4.679 4.480 -0.003 0.000 0.355 178 M C -1.080 175.252 176.300 0.054 0.000 1.283 178 M CA -0.044 55.267 55.300 0.019 0.000 1.124 178 M CB 0.341 32.938 32.600 -0.005 0.000 1.625 178 M HN 0.208 nan 8.290 nan 0.000 0.463 179 L N 4.824 126.086 121.223 0.066 0.000 2.346 179 L HA 0.397 4.736 4.340 -0.003 0.000 0.274 179 L C -0.995 175.959 176.870 0.140 0.000 1.007 179 L CA -1.088 53.820 54.840 0.112 0.000 0.818 179 L CB 1.529 43.635 42.059 0.078 0.000 1.284 179 L HN 0.565 nan 8.230 nan 0.000 0.424 180 Y N 1.682 122.043 120.300 0.101 0.000 2.465 180 Y HA 0.151 4.700 4.550 -0.002 0.000 0.331 180 Y C 0.179 176.131 175.900 0.086 0.000 1.102 180 Y CA -0.150 58.013 58.100 0.103 0.000 1.358 180 Y CB 0.571 39.136 38.460 0.174 0.000 1.213 180 Y HN 0.385 nan 8.280 nan 0.000 0.525 181 R N 4.063 124.224 120.500 -0.565 0.000 2.196 181 R HA 0.367 4.705 4.340 -0.003 0.000 0.340 181 R C 0.746 176.600 176.300 -0.743 0.000 1.043 181 R CA -0.009 55.815 56.100 -0.460 0.000 0.883 181 R CB -0.821 29.319 30.300 -0.267 0.000 1.078 181 R HN 1.099 nan 8.270 nan 0.000 0.462 182 N N 0.000 118.481 118.700 -0.366 0.000 1.763 182 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 182 N CA 0.000 52.977 53.050 -0.121 0.000 0.885 182 N CB 0.000 38.502 38.487 0.025 0.000 1.341 182 N HN 0.000 nan 8.380 nan 0.000 0.667