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 1c7y_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIGRLRGIII EKQPPLVLIE VGGVGYEVHM PMTCFYELPE AGQEAIVFTH DATA SEQUENCE FVVREDAQLL YGFNNKQERT LFKELIKTNG VGPKLALAIL SGMSAQQFVN DATA SEQUENCE AVEREEVGAL VKLPGIGKKT AERLIVEMKD RFKGLHGDLF TPAADLVLTS DATA SEQUENCE XXXXATDDAE QEAVAALVAL GYKPQEASRM VSKIARPDAS SETLIREALR DATA SEQUENCE AAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.031 0.000 1.140 1 M CA 0.000 55.390 55.300 0.150 0.000 0.988 1 M CB 0.000 32.721 32.600 0.202 0.000 1.302 2 I N 1.897 122.435 120.570 -0.054 0.000 2.342 2 I HA 0.396 4.565 4.170 -0.002 0.000 0.291 2 I C 1.129 177.222 176.117 -0.040 0.000 1.010 2 I CA 0.142 61.333 61.300 -0.182 0.000 1.308 2 I CB 1.552 39.272 38.000 -0.467 0.000 1.400 2 I HN 0.485 nan 8.210 nan 0.000 0.488 3 G N 5.887 114.676 108.800 -0.018 0.000 2.833 3 G HA2 0.200 4.159 3.960 -0.002 0.000 0.214 3 G HA3 0.200 4.159 3.960 -0.002 0.000 0.214 3 G C 0.409 175.347 174.900 0.065 0.000 1.075 3 G CA -0.030 45.118 45.100 0.080 0.000 0.799 3 G HN 0.554 nan 8.290 nan 0.000 0.541 4 R N -0.701 119.755 120.500 -0.073 0.000 2.634 4 R HA 0.565 4.903 4.340 -0.002 0.000 0.263 4 R C -2.158 174.002 176.300 -0.233 0.000 1.060 4 R CA -0.634 55.351 56.100 -0.192 0.000 0.898 4 R CB 1.039 31.176 30.300 -0.273 0.000 1.253 4 R HN 0.036 nan 8.270 nan 0.000 0.461 5 L N 3.094 124.162 121.223 -0.259 0.000 2.385 5 L HA 0.625 4.963 4.340 -0.002 0.000 0.273 5 L C -0.581 176.167 176.870 -0.203 0.000 0.990 5 L CA -0.792 53.901 54.840 -0.246 0.000 0.821 5 L CB 2.172 44.077 42.059 -0.256 0.000 1.279 5 L HN 0.538 nan 8.230 nan 0.000 0.412 6 R N 2.297 122.704 120.500 -0.156 0.000 2.507 6 R HA 0.698 5.037 4.340 -0.002 0.000 0.298 6 R C -0.853 175.400 176.300 -0.079 0.000 1.087 6 R CA -0.218 55.808 56.100 -0.123 0.000 0.917 6 R CB 1.781 32.010 30.300 -0.117 0.000 1.173 6 R HN 0.852 nan 8.270 nan 0.000 0.472 7 G N 3.213 111.973 108.800 -0.068 0.000 2.650 7 G HA2 0.310 4.268 3.960 -0.002 0.000 0.310 7 G HA3 0.310 4.268 3.960 -0.002 0.000 0.310 7 G C -1.404 173.471 174.900 -0.043 0.000 1.270 7 G CA -0.616 44.460 45.100 -0.041 0.000 0.810 7 G HN 0.283 nan 8.290 nan 0.000 0.493 8 I N 1.657 122.208 120.570 -0.032 0.000 2.365 8 I HA 0.289 4.457 4.170 -0.002 0.000 0.291 8 I C 0.461 176.554 176.117 -0.040 0.000 1.004 8 I CA -0.692 60.587 61.300 -0.035 0.000 1.311 8 I CB 1.269 39.252 38.000 -0.028 0.000 1.401 8 I HN 0.247 nan 8.210 nan 0.000 0.491 9 I N 6.934 127.473 120.570 -0.051 0.000 2.578 9 I HA -0.049 4.120 4.170 -0.002 0.000 0.286 9 I C 1.347 177.438 176.117 -0.043 0.000 1.126 9 I CA 0.195 61.458 61.300 -0.061 0.000 1.380 9 I CB 0.972 38.925 38.000 -0.078 0.000 1.408 9 I HN 0.436 nan 8.210 nan 0.000 0.532 10 I N 4.529 125.077 120.570 -0.037 0.000 2.867 10 I HA 0.103 4.272 4.170 -0.002 0.000 0.265 10 I C 0.978 177.083 176.117 -0.020 0.000 1.162 10 I CA 0.982 62.265 61.300 -0.027 0.000 1.471 10 I CB -0.187 37.796 38.000 -0.028 0.000 1.123 10 I HN 0.651 nan 8.210 nan 0.000 0.440 11 E N 0.464 120.652 120.200 -0.019 0.000 2.401 11 E HA 0.327 4.676 4.350 -0.002 0.000 0.280 11 E C -1.343 175.272 176.600 0.024 0.000 1.039 11 E CA -0.601 55.800 56.400 0.002 0.000 0.814 11 E CB 1.998 31.698 29.700 0.000 0.000 1.275 11 E HN -0.067 nan 8.360 nan 0.000 0.448 12 K N 2.507 122.952 120.400 0.075 0.000 2.545 12 K HA 0.336 4.655 4.320 -0.002 0.000 0.252 12 K C -1.208 175.499 176.600 0.179 0.000 0.948 12 K CA -0.465 55.941 56.287 0.198 0.000 0.827 12 K CB 1.959 34.617 32.500 0.262 0.000 1.128 12 K HN 0.358 nan 8.250 nan 0.000 0.429 13 Q N 2.900 122.797 119.800 0.161 0.000 3.090 13 Q HA 0.235 4.574 4.340 -0.002 0.000 0.241 13 Q C -2.680 173.285 176.000 -0.058 0.000 0.958 13 Q CA -2.079 53.741 55.803 0.029 0.000 0.715 13 Q CB 1.409 30.150 28.738 0.005 0.000 1.298 13 Q HN 0.283 nan 8.270 nan 0.000 0.468 14 P HA -0.047 nan 4.420 nan 0.000 0.263 14 P C -2.011 175.115 177.300 -0.290 0.000 1.175 14 P CA -0.556 62.142 63.100 -0.670 0.000 0.761 14 P CB 0.221 31.382 31.700 -0.898 0.000 0.794 15 P HA 0.102 nan 4.420 nan 0.000 0.255 15 P C -0.484 176.821 177.300 0.007 0.000 1.301 15 P CA 0.263 63.230 63.100 -0.221 0.000 0.817 15 P CB -0.081 31.590 31.700 -0.049 0.000 1.259 16 L N -2.330 118.881 121.223 -0.020 0.000 2.325 16 L HA 0.646 4.985 4.340 -0.002 0.000 0.278 16 L C -0.412 176.534 176.870 0.127 0.000 1.023 16 L CA -1.057 53.754 54.840 -0.049 0.000 0.811 16 L CB 1.210 43.037 42.059 -0.386 0.000 1.249 16 L HN -0.379 nan 8.230 nan 0.000 0.431 17 V N 3.004 122.933 119.914 0.025 0.000 2.850 17 V HA 0.498 4.616 4.120 -0.002 0.000 0.315 17 V C -0.164 175.893 176.094 -0.062 0.000 1.064 17 V CA -0.769 61.508 62.300 -0.038 0.000 0.979 17 V CB 1.795 33.502 31.823 -0.194 0.000 1.039 17 V HN 0.846 nan 8.190 nan 0.000 0.452 18 L N 4.327 125.521 121.223 -0.048 0.000 2.353 18 L HA 0.573 4.912 4.340 -0.002 0.000 0.270 18 L C -1.027 175.821 176.870 -0.037 0.000 1.003 18 L CA -0.206 54.610 54.840 -0.039 0.000 0.862 18 L CB 0.862 42.901 42.059 -0.033 0.000 1.221 18 L HN 0.631 nan 8.230 nan 0.000 0.430 19 I N 3.918 124.476 120.570 -0.020 0.000 2.336 19 I HA 0.279 4.448 4.170 -0.002 0.000 0.292 19 I C 0.269 176.402 176.117 0.027 0.000 0.991 19 I CA -0.360 60.932 61.300 -0.014 0.000 1.227 19 I CB 1.895 39.878 38.000 -0.029 0.000 1.366 19 I HN 0.559 nan 8.210 nan 0.000 0.466 20 E N 6.178 126.379 120.200 0.002 0.000 2.146 20 E HA 0.395 4.744 4.350 -0.002 0.000 0.282 20 E C -1.440 175.177 176.600 0.028 0.000 0.989 20 E CA -0.544 55.861 56.400 0.007 0.000 0.799 20 E CB 1.470 31.158 29.700 -0.020 0.000 1.088 20 E HN 0.373 nan 8.360 nan 0.000 0.397 21 V N 5.775 125.735 119.914 0.077 0.000 2.304 21 V HA 0.437 4.556 4.120 -0.002 0.000 0.278 21 V C 0.904 177.030 176.094 0.053 0.000 1.018 21 V CA 0.430 62.773 62.300 0.071 0.000 0.814 21 V CB 0.299 32.197 31.823 0.124 0.000 1.021 21 V HN 1.077 nan 8.190 nan 0.000 0.440 22 G N 5.313 114.122 108.800 0.016 0.000 2.720 22 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.293 22 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.293 22 G C 0.924 175.819 174.900 -0.008 0.000 1.256 22 G CA 0.477 45.580 45.100 0.005 0.000 0.974 22 G HN 1.390 nan 8.290 nan 0.000 0.551 23 G N -0.718 108.071 108.800 -0.017 0.000 3.104 23 G HA2 0.505 4.464 3.960 -0.002 0.000 0.237 23 G HA3 0.505 4.464 3.960 -0.002 0.000 0.237 23 G C 0.171 175.029 174.900 -0.070 0.000 1.035 23 G CA 1.114 46.192 45.100 -0.037 0.000 0.844 23 G HN 1.232 nan 8.290 nan 0.000 0.531 24 V N 1.580 121.441 119.914 -0.088 0.000 2.432 24 V HA 0.625 4.744 4.120 -0.002 0.000 0.275 24 V C 0.645 176.581 176.094 -0.263 0.000 1.043 24 V CA -0.337 61.831 62.300 -0.221 0.000 0.925 24 V CB 1.322 32.955 31.823 -0.317 0.000 0.985 24 V HN 0.162 nan 8.190 nan 0.000 0.466 25 G N 4.242 112.868 108.800 -0.291 0.000 2.377 25 G HA2 0.519 4.478 3.960 -0.002 0.000 0.316 25 G HA3 0.519 4.478 3.960 -0.002 0.000 0.316 25 G C -0.997 173.726 174.900 -0.294 0.000 1.115 25 G CA -0.240 44.739 45.100 -0.201 0.000 0.952 25 G HN 0.534 nan 8.290 nan 0.000 0.441 26 Y N 0.955 121.215 120.300 -0.068 0.000 2.299 26 Y HA 0.260 4.808 4.550 -0.003 0.000 0.326 26 Y C 1.015 176.868 175.900 -0.078 0.000 1.164 26 Y CA -0.365 57.691 58.100 -0.074 0.000 1.234 26 Y CB 1.340 39.743 38.460 -0.094 0.000 1.219 26 Y HN 0.472 nan 8.280 nan 0.000 0.497 27 E N 2.373 122.615 120.200 0.072 0.000 2.200 27 E HA 0.436 4.785 4.350 -0.002 0.000 0.283 27 E C -1.223 175.357 176.600 -0.034 0.000 1.015 27 E CA -0.581 55.810 56.400 -0.014 0.000 0.819 27 E CB 1.520 31.203 29.700 -0.028 0.000 1.081 27 E HN 0.260 nan 8.360 nan 0.000 0.397 28 V N 4.060 123.903 119.914 -0.119 0.000 2.444 28 V HA 0.129 4.248 4.120 -0.002 0.000 0.294 28 V C -0.294 175.662 176.094 -0.229 0.000 1.022 28 V CA -0.858 61.362 62.300 -0.133 0.000 0.850 28 V CB 1.345 33.092 31.823 -0.126 0.000 0.992 28 V HN 0.691 nan 8.190 nan 0.000 0.426 29 H N 6.116 125.075 119.070 -0.185 0.000 2.782 29 H HA 0.506 5.061 4.556 -0.002 0.000 0.285 29 H C -0.496 174.773 175.328 -0.097 0.000 1.093 29 H CA 0.031 56.016 56.048 -0.106 0.000 1.410 29 H CB 1.000 30.646 29.762 -0.192 0.000 1.439 29 H HN 0.483 nan 8.280 nan 0.000 0.469 30 M N 4.425 124.039 119.600 0.024 0.000 2.393 30 M HA 0.296 4.775 4.480 -0.002 0.000 0.316 30 M C -2.515 173.809 176.300 0.039 0.000 1.087 30 M CA -2.015 53.243 55.300 -0.069 0.000 0.937 30 M CB 2.670 35.228 32.600 -0.070 0.000 1.668 30 M HN 0.243 nan 8.290 nan 0.000 0.438 31 P HA 0.043 nan 4.420 nan 0.000 0.265 31 P C 0.566 177.838 177.300 -0.047 0.000 1.193 31 P CA -0.075 63.047 63.100 0.036 0.000 0.765 31 P CB 0.433 32.201 31.700 0.114 0.000 0.823 32 M N 2.098 121.603 119.600 -0.157 0.000 2.108 32 M HA -0.154 4.325 4.480 -0.002 0.000 0.257 32 M C 1.985 177.697 176.300 -0.980 0.000 1.071 32 M CA 2.551 57.554 55.300 -0.496 0.000 1.093 32 M CB -2.275 30.093 32.600 -0.386 0.000 1.345 32 M HN 0.460 nan 8.290 nan 0.000 0.403 33 T N -2.151 112.140 114.554 -0.439 0.000 2.833 33 T HA -0.129 4.219 4.350 -0.002 0.000 0.269 33 T C 2.089 176.755 174.700 -0.057 0.000 1.054 33 T CA 1.558 63.558 62.100 -0.168 0.000 1.135 33 T CB -0.880 68.048 68.868 0.101 0.000 0.869 33 T HN 0.388 nan 8.240 nan 0.000 0.466 34 C N 0.132 119.412 119.300 -0.033 0.000 2.500 34 C HA 0.253 4.712 4.460 -0.002 0.000 0.279 34 C C 2.254 177.259 174.990 0.024 0.000 1.288 34 C CA -0.058 58.989 59.018 0.048 0.000 1.710 34 C CB -1.712 26.066 27.740 0.063 0.000 2.052 34 C HN 0.554 nan 8.230 nan 0.000 0.488 35 F N 1.040 120.882 119.950 -0.180 0.000 2.115 35 F HA -0.256 4.270 4.527 -0.001 0.000 0.300 35 F C 2.210 177.998 175.800 -0.021 0.000 1.092 35 F CA 1.740 59.656 58.000 -0.139 0.000 1.245 35 F CB -0.732 38.144 39.000 -0.206 0.000 0.995 35 F HN 0.387 nan 8.300 nan 0.000 0.481 36 Y N -0.414 120.055 120.300 0.282 0.000 2.384 36 Y HA -0.213 4.336 4.550 -0.002 0.000 0.289 36 Y C 2.047 178.001 175.900 0.090 0.000 1.152 36 Y CA 0.619 58.827 58.100 0.180 0.000 1.258 36 Y CB -0.281 38.256 38.460 0.128 0.000 0.979 36 Y HN 0.078 nan 8.280 nan 0.000 0.549 37 E N 0.300 120.607 120.200 0.178 0.000 2.472 37 E HA 0.098 4.447 4.350 -0.002 0.000 0.196 37 E C 0.310 176.918 176.600 0.012 0.000 1.033 37 E CA 0.042 56.496 56.400 0.090 0.000 0.886 37 E CB 0.150 29.900 29.700 0.082 0.000 0.944 37 E HN 0.425 nan 8.360 nan 0.000 0.492 38 L N 4.388 125.573 121.223 -0.062 0.000 2.540 38 L HA 0.029 4.368 4.340 -0.002 0.000 0.276 38 L C -1.650 175.170 176.870 -0.083 0.000 1.212 38 L CA -1.052 53.702 54.840 -0.144 0.000 0.893 38 L CB -0.203 41.639 42.059 -0.361 0.000 1.138 38 L HN -0.102 nan 8.230 nan 0.000 0.491 39 P HA 0.018 nan 4.420 nan 0.000 0.271 39 P C -0.413 176.861 177.300 -0.045 0.000 1.244 39 P CA -0.456 62.618 63.100 -0.043 0.000 0.793 39 P CB 0.486 32.161 31.700 -0.041 0.000 0.984 40 E N -0.422 119.764 120.200 -0.023 0.000 2.438 40 E HA 0.140 4.488 4.350 -0.002 0.000 0.261 40 E C 0.430 177.015 176.600 -0.026 0.000 1.103 40 E CA 0.178 56.569 56.400 -0.014 0.000 0.959 40 E CB 0.117 29.814 29.700 -0.005 0.000 0.958 40 E HN 0.519 nan 8.360 nan 0.000 0.447 41 A N 0.524 123.334 122.820 -0.017 0.000 2.448 41 A HA 0.383 4.702 4.320 -0.002 0.000 0.239 41 A C 1.371 178.943 177.584 -0.020 0.000 1.080 41 A CA 0.747 52.771 52.037 -0.022 0.000 0.779 41 A CB -0.207 18.788 19.000 -0.008 0.000 1.026 41 A HN 0.776 nan 8.150 nan 0.000 0.499 42 G N -0.517 108.269 108.800 -0.024 0.000 2.284 42 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.247 42 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.247 42 G C 0.386 175.271 174.900 -0.024 0.000 1.012 42 G CA 0.582 45.669 45.100 -0.021 0.000 0.618 42 G HN 0.886 nan 8.290 nan 0.000 0.521 43 Q N 0.794 120.577 119.800 -0.029 0.000 2.317 43 Q HA 0.472 4.810 4.340 -0.002 0.000 0.229 43 Q C 0.220 176.197 176.000 -0.039 0.000 0.984 43 Q CA -0.313 55.472 55.803 -0.030 0.000 0.911 43 Q CB 0.918 29.637 28.738 -0.031 0.000 1.217 43 Q HN 0.609 nan 8.270 nan 0.000 0.501 44 E N -0.053 120.125 120.200 -0.038 0.000 2.266 44 E HA 0.513 4.862 4.350 -0.002 0.000 0.277 44 E C -1.418 175.148 176.600 -0.056 0.000 1.018 44 E CA -0.306 56.067 56.400 -0.045 0.000 0.840 44 E CB 1.104 30.780 29.700 -0.039 0.000 1.082 44 E HN 0.586 nan 8.360 nan 0.000 0.395 45 A N 4.544 127.322 122.820 -0.071 0.000 2.423 45 A HA 0.703 5.022 4.320 -0.002 0.000 0.304 45 A C -0.946 176.575 177.584 -0.106 0.000 1.104 45 A CA -0.736 51.249 52.037 -0.086 0.000 0.757 45 A CB 1.086 20.023 19.000 -0.105 0.000 1.313 45 A HN 0.613 nan 8.150 nan 0.000 0.423 46 I N 1.495 121.992 120.570 -0.122 0.000 2.478 46 I HA 0.496 4.665 4.170 -0.002 0.000 0.287 46 I C -0.942 175.043 176.117 -0.219 0.000 1.042 46 I CA -0.941 60.247 61.300 -0.187 0.000 1.067 46 I CB 2.018 39.908 38.000 -0.183 0.000 1.233 46 I HN 0.521 nan 8.210 nan 0.000 0.431 47 V N 2.490 122.243 119.914 -0.268 0.000 2.525 47 V HA 0.556 4.675 4.120 -0.002 0.000 0.299 47 V C -0.620 175.331 176.094 -0.239 0.000 1.034 47 V CA -0.716 61.465 62.300 -0.199 0.000 0.863 47 V CB 1.330 33.071 31.823 -0.137 0.000 0.999 47 V HN 0.435 nan 8.190 nan 0.000 0.423 48 F N 3.294 123.283 119.950 0.065 0.000 2.518 48 F HA 0.593 5.119 4.527 -0.001 0.000 0.359 48 F C 1.315 177.211 175.800 0.161 0.000 1.118 48 F CA 0.847 58.916 58.000 0.116 0.000 1.287 48 F CB 1.349 40.446 39.000 0.162 0.000 1.132 48 F HN 0.867 nan 8.300 nan 0.000 0.587 49 T N -0.733 113.996 114.554 0.292 0.000 2.906 49 T HA 0.423 4.772 4.350 -0.002 0.000 0.295 49 T C -1.496 173.433 174.700 0.382 0.000 1.061 49 T CA -0.841 61.412 62.100 0.255 0.000 1.000 49 T CB 1.531 70.431 68.868 0.052 0.000 1.103 49 T HN 0.636 nan 8.240 nan 0.000 0.486 50 H N 1.898 121.193 119.070 0.376 0.000 2.638 50 H HA 0.583 5.137 4.556 -0.002 0.000 0.317 50 H C -1.591 174.013 175.328 0.461 0.000 1.006 50 H CA -1.314 54.991 56.048 0.430 0.000 1.222 50 H CB 0.507 30.603 29.762 0.558 0.000 1.419 50 H HN 0.573 nan 8.280 nan 0.000 0.489 51 F N 6.382 126.200 119.950 -0.220 0.000 2.411 51 F HA 0.443 4.970 4.527 -0.001 0.000 0.350 51 F C -1.128 174.549 175.800 -0.206 0.000 1.114 51 F CA -0.835 57.080 58.000 -0.143 0.000 1.135 51 F CB 0.539 39.489 39.000 -0.083 0.000 1.120 51 F HN 0.324 nan 8.300 nan 0.000 0.495 52 V N 7.054 126.806 119.914 -0.270 0.000 2.417 52 V HA 0.449 4.568 4.120 -0.002 0.000 0.291 52 V C -0.724 175.058 176.094 -0.520 0.000 1.024 52 V CA -0.814 61.316 62.300 -0.283 0.000 0.861 52 V CB 1.560 33.456 31.823 0.123 0.000 0.985 52 V HN 0.542 nan 8.190 nan 0.000 0.436 53 V N 6.539 126.170 119.914 -0.472 0.000 2.376 53 V HA 0.523 4.641 4.120 -0.002 0.000 0.287 53 V C 0.224 176.216 176.094 -0.171 0.000 1.015 53 V CA -0.626 61.444 62.300 -0.385 0.000 0.834 53 V CB 1.503 33.066 31.823 -0.433 0.000 1.001 53 V HN 0.822 nan 8.190 nan 0.000 0.428 54 R N 2.148 122.585 120.500 -0.105 0.000 2.705 54 R HA 0.412 4.751 4.340 -0.002 0.000 0.246 54 R C 1.230 177.508 176.300 -0.037 0.000 1.142 54 R CA -0.636 55.434 56.100 -0.051 0.000 1.114 54 R CB 1.461 31.744 30.300 -0.027 0.000 1.256 54 R HN 0.830 nan 8.270 nan 0.000 0.536 55 E N 0.630 120.818 120.200 -0.020 0.000 2.140 55 E HA -0.132 4.217 4.350 -0.002 0.000 0.191 55 E C 0.319 176.916 176.600 -0.005 0.000 0.973 55 E CA 1.214 57.607 56.400 -0.012 0.000 0.829 55 E CB 0.208 29.903 29.700 -0.008 0.000 0.781 55 E HN 0.648 nan 8.360 nan 0.000 0.466 56 D N 0.542 120.940 120.400 -0.004 0.000 2.369 56 D HA 0.234 4.873 4.640 -0.002 0.000 0.211 56 D C 0.079 176.383 176.300 0.006 0.000 1.077 56 D CA 0.187 54.189 54.000 0.003 0.000 0.842 56 D CB 0.926 41.728 40.800 0.004 0.000 0.947 56 D HN 0.201 nan 8.370 nan 0.000 0.509 57 A N 0.744 123.564 122.820 0.001 0.000 2.590 57 A HA 0.504 4.823 4.320 -0.002 0.000 0.294 57 A C -1.830 175.749 177.584 -0.007 0.000 1.046 57 A CA -0.959 51.082 52.037 0.007 0.000 0.684 57 A CB 1.064 20.069 19.000 0.009 0.000 1.279 57 A HN 0.139 nan 8.150 nan 0.000 0.415 58 Q N 1.619 121.431 119.800 0.020 0.000 2.533 58 Q HA 0.635 4.974 4.340 -0.002 0.000 0.251 58 Q C -1.502 174.568 176.000 0.117 0.000 0.966 58 Q CA -0.607 55.203 55.803 0.011 0.000 0.714 58 Q CB 0.743 29.509 28.738 0.046 0.000 1.284 58 Q HN 0.524 nan 8.270 nan 0.000 0.478 59 L N 1.340 122.583 121.223 0.034 0.000 2.387 59 L HA 0.598 4.937 4.340 -0.002 0.000 0.266 59 L C -0.531 176.366 176.870 0.046 0.000 1.059 59 L CA -1.100 53.731 54.840 -0.015 0.000 0.801 59 L CB 0.584 42.452 42.059 -0.318 0.000 1.223 59 L HN 0.476 nan 8.230 nan 0.000 0.456 60 L N 1.232 122.433 121.223 -0.038 0.000 2.305 60 L HA 0.466 4.805 4.340 -0.002 0.000 0.284 60 L C -1.202 175.536 176.870 -0.219 0.000 1.013 60 L CA -0.131 54.711 54.840 0.003 0.000 0.819 60 L CB 0.845 42.921 42.059 0.028 0.000 1.227 60 L HN 0.298 nan 8.230 nan 0.000 0.417 61 Y N 2.548 122.907 120.300 0.098 0.000 2.331 61 Y HA 0.689 5.238 4.550 -0.002 0.000 0.338 61 Y C 0.830 176.497 175.900 -0.388 0.000 0.992 61 Y CA -0.502 57.522 58.100 -0.127 0.000 1.121 61 Y CB 2.016 40.421 38.460 -0.091 0.000 1.184 61 Y HN 0.656 nan 8.280 nan 0.000 0.469 62 G N 2.680 111.125 108.800 -0.591 0.000 2.453 62 G HA2 0.740 4.699 3.960 -0.002 0.000 0.323 62 G HA3 0.740 4.699 3.960 -0.002 0.000 0.323 62 G C -1.759 172.418 174.900 -1.205 0.000 1.198 62 G CA -0.594 44.110 45.100 -0.660 0.000 0.959 62 G HN 0.414 nan 8.290 nan 0.000 0.482 63 F N -0.549 119.433 119.950 0.052 0.000 2.601 63 F HA 0.383 4.909 4.527 -0.002 0.000 0.309 63 F C 0.808 176.708 175.800 0.167 0.000 1.089 63 F CA -1.196 56.850 58.000 0.077 0.000 0.940 63 F CB 2.151 41.187 39.000 0.060 0.000 1.273 63 F HN 0.273 nan 8.300 nan 0.000 0.450 64 N N 0.456 119.336 118.700 0.300 0.000 2.331 64 N HA -0.017 4.722 4.740 -0.002 0.000 0.180 64 N C -0.394 175.357 175.510 0.402 0.000 1.019 64 N CA 0.794 54.004 53.050 0.267 0.000 0.881 64 N CB -0.060 38.530 38.487 0.172 0.000 0.972 64 N HN 0.482 nan 8.380 nan 0.000 0.435 65 N N -0.087 118.829 118.700 0.359 0.000 2.240 65 N HA 0.121 4.860 4.740 -0.002 0.000 0.302 65 N C 0.653 176.084 175.510 -0.131 0.000 1.106 65 N CA -0.440 52.724 53.050 0.191 0.000 0.778 65 N CB 2.499 41.148 38.487 0.270 0.000 1.431 65 N HN -0.138 nan 8.380 nan 0.000 0.479 66 K N 0.969 121.006 120.400 -0.605 0.000 2.057 66 K HA -0.182 4.137 4.320 -0.002 0.000 0.207 66 K C 1.171 177.559 176.600 -0.354 0.000 1.049 66 K CA 1.750 57.614 56.287 -0.705 0.000 0.931 66 K CB 0.231 32.281 32.500 -0.750 0.000 0.714 66 K HN 0.397 nan 8.250 nan 0.000 0.440 67 Q N 0.728 120.343 119.800 -0.309 0.000 2.045 67 Q HA -0.197 4.142 4.340 -0.002 0.000 0.206 67 Q C 1.801 177.637 176.000 -0.272 0.000 0.991 67 Q CA 2.094 57.701 55.803 -0.326 0.000 0.851 67 Q CB -0.122 28.294 28.738 -0.537 0.000 0.911 67 Q HN 0.381 nan 8.270 nan 0.000 0.418 68 E N 0.142 120.226 120.200 -0.193 0.000 2.130 68 E HA -0.235 4.113 4.350 -0.002 0.000 0.196 68 E C 2.086 178.393 176.600 -0.489 0.000 0.998 68 E CA 0.802 57.110 56.400 -0.153 0.000 0.806 68 E CB -0.181 29.577 29.700 0.098 0.000 0.738 68 E HN 0.194 nan 8.360 nan 0.000 0.459 69 R N 0.700 120.887 120.500 -0.522 0.000 2.066 69 R HA -0.103 4.236 4.340 -0.002 0.000 0.232 69 R C 2.196 178.220 176.300 -0.459 0.000 1.131 69 R CA 1.678 57.280 56.100 -0.830 0.000 0.955 69 R CB -0.425 29.765 30.300 -0.184 0.000 0.851 69 R HN 0.143 nan 8.270 nan 0.000 0.432 70 T N 2.285 116.676 114.554 -0.272 0.000 2.684 70 T HA -0.192 4.156 4.350 -0.002 0.000 0.267 70 T C 1.812 176.430 174.700 -0.137 0.000 1.036 70 T CA 1.460 63.460 62.100 -0.166 0.000 1.148 70 T CB -0.351 68.430 68.868 -0.146 0.000 0.863 70 T HN 0.179 nan 8.240 nan 0.000 0.436 71 L N 0.676 121.814 121.223 -0.141 0.000 2.012 71 L HA -0.029 4.309 4.340 -0.002 0.000 0.210 71 L C 2.104 178.913 176.870 -0.101 0.000 1.073 71 L CA 1.741 56.550 54.840 -0.050 0.000 0.748 71 L CB -0.808 41.231 42.059 -0.033 0.000 0.891 71 L HN 0.284 nan 8.230 nan 0.000 0.431 72 F N 0.276 119.996 119.950 -0.383 0.000 2.126 72 F HA -0.236 4.290 4.527 -0.001 0.000 0.299 72 F C 2.336 177.925 175.800 -0.352 0.000 1.096 72 F CA 1.917 59.679 58.000 -0.397 0.000 1.255 72 F CB -0.220 38.401 39.000 -0.631 0.000 0.997 72 F HN 0.027 nan 8.300 nan 0.000 0.479 73 K N -0.104 120.173 120.400 -0.205 0.000 2.148 73 K HA -0.146 4.173 4.320 -0.002 0.000 0.204 73 K C 1.963 178.410 176.600 -0.255 0.000 1.050 73 K CA 1.377 57.488 56.287 -0.292 0.000 0.942 73 K CB -0.114 32.290 32.500 -0.160 0.000 0.724 73 K HN 0.279 nan 8.250 nan 0.000 0.446 74 E N 0.889 120.983 120.200 -0.176 0.000 2.072 74 E HA -0.119 4.230 4.350 -0.002 0.000 0.190 74 E C 2.121 178.616 176.600 -0.175 0.000 0.982 74 E CA 0.762 57.088 56.400 -0.123 0.000 0.803 74 E CB -0.191 29.488 29.700 -0.035 0.000 0.755 74 E HN 0.279 nan 8.360 nan 0.000 0.453 75 L N 1.232 122.310 121.223 -0.243 0.000 2.042 75 L HA -0.172 4.167 4.340 -0.002 0.000 0.210 75 L C 2.677 179.346 176.870 -0.335 0.000 1.076 75 L CA 1.278 55.947 54.840 -0.284 0.000 0.749 75 L CB -0.767 41.064 42.059 -0.380 0.000 0.893 75 L HN 0.179 nan 8.230 nan 0.000 0.432 76 I N -2.609 117.667 120.570 -0.490 0.000 2.454 76 I HA -0.241 3.928 4.170 -0.002 0.000 0.254 76 I C 2.335 178.304 176.117 -0.247 0.000 1.156 76 I CA 1.375 62.414 61.300 -0.435 0.000 1.433 76 I CB -0.435 37.220 38.000 -0.576 0.000 1.082 76 I HN 0.149 nan 8.210 nan 0.000 0.432 77 K N 1.124 121.401 120.400 -0.204 0.000 2.057 77 K HA -0.008 4.311 4.320 -0.002 0.000 0.207 77 K C 0.693 177.228 176.600 -0.108 0.000 1.049 77 K CA 1.214 57.425 56.287 -0.127 0.000 0.931 77 K CB -0.423 32.017 32.500 -0.100 0.000 0.714 77 K HN 0.359 nan 8.250 nan 0.000 0.440 78 T N 2.654 117.138 114.554 -0.117 0.000 2.891 78 T HA -0.103 4.246 4.350 -0.002 0.000 0.296 78 T C 0.176 174.826 174.700 -0.083 0.000 1.025 78 T CA -0.065 61.981 62.100 -0.091 0.000 1.149 78 T CB 0.071 68.887 68.868 -0.087 0.000 1.007 78 T HN 0.231 nan 8.240 nan 0.000 0.528 79 N N 1.838 120.501 118.700 -0.063 0.000 2.447 79 N HA 0.195 4.933 4.740 -0.002 0.000 0.263 79 N C 1.311 176.791 175.510 -0.049 0.000 1.226 79 N CA 1.107 54.126 53.050 -0.053 0.000 0.906 79 N CB 0.011 38.474 38.487 -0.041 0.000 1.060 79 N HN 0.900 nan 8.380 nan 0.000 0.468 80 G N 1.382 110.153 108.800 -0.049 0.000 2.217 80 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.246 80 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.246 80 G C -0.327 174.541 174.900 -0.054 0.000 0.990 80 G CA 0.364 45.439 45.100 -0.042 0.000 0.627 80 G HN 0.659 nan 8.290 nan 0.000 0.522 81 V N 1.065 120.933 119.914 -0.077 0.000 2.435 81 V HA 0.809 4.928 4.120 -0.002 0.000 0.290 81 V C 0.886 176.893 176.094 -0.145 0.000 1.030 81 V CA 0.366 62.600 62.300 -0.110 0.000 0.881 81 V CB 1.355 33.098 31.823 -0.134 0.000 0.983 81 V HN 0.872 nan 8.190 nan 0.000 0.445 82 G N 4.254 112.962 108.800 -0.153 0.000 3.105 82 G HA2 0.570 4.529 3.960 -0.002 0.000 0.277 82 G HA3 0.570 4.529 3.960 -0.002 0.000 0.277 82 G C -2.393 172.356 174.900 -0.251 0.000 1.375 82 G CA -1.039 43.957 45.100 -0.174 0.000 0.962 82 G HN 0.468 nan 8.290 nan 0.000 0.541 83 P HA -0.130 nan 4.420 nan 0.000 0.214 83 P C 1.775 178.996 177.300 -0.131 0.000 1.163 83 P CA 1.661 64.573 63.100 -0.313 0.000 0.889 83 P CB 0.222 31.721 31.700 -0.335 0.000 0.790 84 K N -0.262 120.124 120.400 -0.025 0.000 2.009 84 K HA -0.153 4.166 4.320 -0.002 0.000 0.210 84 K C 2.091 178.707 176.600 0.028 0.000 1.049 84 K CA 1.396 57.714 56.287 0.051 0.000 0.929 84 K CB -0.741 31.792 32.500 0.055 0.000 0.714 84 K HN 0.038 nan 8.250 nan 0.000 0.440 85 L N 0.410 121.618 121.223 -0.025 0.000 1.989 85 L HA -0.206 4.133 4.340 -0.002 0.000 0.211 85 L C 2.669 179.514 176.870 -0.040 0.000 1.071 85 L CA 1.414 56.235 54.840 -0.032 0.000 0.749 85 L CB -0.658 41.365 42.059 -0.060 0.000 0.890 85 L HN 0.343 nan 8.230 nan 0.000 0.431 86 A N -0.191 122.566 122.820 -0.106 0.000 1.940 86 A HA -0.251 4.068 4.320 -0.002 0.000 0.219 86 A C 2.280 179.940 177.584 0.127 0.000 1.176 86 A CA 1.809 53.782 52.037 -0.107 0.000 0.631 86 A CB -0.736 18.005 19.000 -0.430 0.000 0.814 86 A HN 0.409 nan 8.150 nan 0.000 0.446 87 L N -0.792 120.557 121.223 0.211 0.000 2.027 87 L HA -0.109 4.230 4.340 -0.002 0.000 0.206 87 L C 2.873 179.821 176.870 0.130 0.000 1.074 87 L CA 1.616 56.598 54.840 0.237 0.000 0.745 87 L CB -0.396 41.809 42.059 0.244 0.000 0.898 87 L HN 0.376 nan 8.230 nan 0.000 0.433 88 A N 0.115 122.987 122.820 0.087 0.000 1.883 88 A HA -0.233 4.086 4.320 -0.002 0.000 0.217 88 A C 2.175 179.788 177.584 0.048 0.000 1.186 88 A CA 2.065 54.138 52.037 0.059 0.000 0.624 88 A CB -0.960 18.067 19.000 0.045 0.000 0.822 88 A HN 0.506 nan 8.150 nan 0.000 0.444 89 I N -0.473 120.110 120.570 0.021 0.000 2.145 89 I HA -0.267 3.902 4.170 -0.002 0.000 0.244 89 I C 1.574 177.693 176.117 0.004 0.000 1.075 89 I CA 1.316 62.608 61.300 -0.013 0.000 1.332 89 I CB -0.301 37.618 38.000 -0.133 0.000 1.033 89 I HN 0.240 nan 8.210 nan 0.000 0.410 90 L N -0.169 121.073 121.223 0.031 0.000 2.672 90 L HA 0.068 4.407 4.340 -0.002 0.000 0.236 90 L C 1.576 178.488 176.870 0.071 0.000 1.186 90 L CA 0.019 54.898 54.840 0.067 0.000 0.977 90 L CB -0.149 41.985 42.059 0.126 0.000 1.203 90 L HN 0.103 nan 8.230 nan 0.000 0.448 91 S N -0.979 114.756 115.700 0.059 0.000 2.599 91 S HA 0.113 4.582 4.470 -0.002 0.000 0.236 91 S C 1.907 176.557 174.600 0.083 0.000 1.077 91 S CA 0.504 58.725 58.200 0.035 0.000 0.906 91 S CB 0.615 63.830 63.200 0.025 0.000 0.804 91 S HN 0.507 nan 8.310 nan 0.000 0.497 92 G N 2.258 111.111 108.800 0.088 0.000 2.396 92 G HA2 0.167 4.126 3.960 -0.002 0.000 0.214 92 G HA3 0.167 4.126 3.960 -0.002 0.000 0.214 92 G C 0.444 175.421 174.900 0.127 0.000 1.166 92 G CA 0.478 45.641 45.100 0.104 0.000 0.793 92 G HN 0.523 nan 8.290 nan 0.000 0.533 93 M N -0.394 119.286 119.600 0.133 0.000 2.501 93 M HA 0.628 5.107 4.480 -0.002 0.000 0.293 93 M C -0.392 176.006 176.300 0.164 0.000 1.192 93 M CA -0.945 54.450 55.300 0.160 0.000 0.886 93 M CB 2.377 35.088 32.600 0.186 0.000 1.710 93 M HN -0.017 nan 8.290 nan 0.000 0.457 94 S N 1.569 117.375 115.700 0.178 0.000 2.614 94 S HA 0.623 5.091 4.470 -0.002 0.000 0.265 94 S C 1.212 175.932 174.600 0.200 0.000 1.303 94 S CA -0.184 58.123 58.200 0.179 0.000 1.000 94 S CB 1.307 64.615 63.200 0.181 0.000 0.935 94 S HN 1.039 nan 8.310 nan 0.000 0.551 95 A N 1.279 124.207 122.820 0.180 0.000 1.940 95 A HA -0.209 4.109 4.320 -0.002 0.000 0.221 95 A C 2.361 180.058 177.584 0.189 0.000 1.190 95 A CA 1.944 54.081 52.037 0.167 0.000 0.647 95 A CB -1.104 17.960 19.000 0.106 0.000 0.821 95 A HN 0.834 nan 8.150 nan 0.000 0.457 96 Q N -0.679 119.227 119.800 0.176 0.000 1.942 96 Q HA -0.209 4.130 4.340 -0.002 0.000 0.203 96 Q C 2.332 178.425 176.000 0.156 0.000 0.987 96 Q CA 1.876 57.765 55.803 0.143 0.000 0.844 96 Q CB -0.664 28.164 28.738 0.149 0.000 0.911 96 Q HN 0.835 nan 8.270 nan 0.000 0.423 97 Q N -0.574 119.326 119.800 0.168 0.000 2.242 97 Q HA -0.218 4.121 4.340 -0.002 0.000 0.211 97 Q C 1.881 178.006 176.000 0.207 0.000 0.992 97 Q CA 1.484 57.385 55.803 0.163 0.000 0.889 97 Q CB -0.341 28.496 28.738 0.164 0.000 0.913 97 Q HN 0.256 nan 8.270 nan 0.000 0.422 98 F N 0.530 120.544 119.950 0.106 0.000 2.118 98 F HA -0.134 4.392 4.527 -0.002 0.000 0.293 98 F C 2.144 178.065 175.800 0.201 0.000 1.102 98 F CA 0.739 58.820 58.000 0.134 0.000 1.247 98 F CB -0.375 38.714 39.000 0.147 0.000 1.017 98 F HN -0.229 nan 8.300 nan 0.000 0.475 99 V N 1.419 121.487 119.914 0.256 0.000 2.231 99 V HA -0.438 3.681 4.120 -0.002 0.000 0.250 99 V C 2.075 178.222 176.094 0.087 0.000 1.058 99 V CA 2.566 64.994 62.300 0.214 0.000 1.022 99 V CB -1.207 30.558 31.823 -0.097 0.000 0.640 99 V HN 0.425 nan 8.190 nan 0.000 0.445 100 N N 0.342 119.072 118.700 0.050 0.000 2.049 100 N HA -0.283 4.456 4.740 -0.002 0.000 0.198 100 N C 1.914 177.414 175.510 -0.016 0.000 1.030 100 N CA 1.472 54.538 53.050 0.026 0.000 0.870 100 N CB -0.377 38.137 38.487 0.044 0.000 1.045 100 N HN 0.534 nan 8.380 nan 0.000 0.434 101 A N 1.068 123.858 122.820 -0.049 0.000 1.902 101 A HA -0.129 4.190 4.320 -0.002 0.000 0.217 101 A C 2.520 179.997 177.584 -0.179 0.000 1.181 101 A CA 1.881 53.860 52.037 -0.096 0.000 0.623 101 A CB -0.956 17.995 19.000 -0.081 0.000 0.818 101 A HN 0.301 nan 8.150 nan 0.000 0.443 102 V N -2.212 117.518 119.914 -0.308 0.000 2.548 102 V HA -0.120 3.999 4.120 -0.002 0.000 0.249 102 V C 1.603 177.600 176.094 -0.161 0.000 1.055 102 V CA 2.215 64.319 62.300 -0.326 0.000 1.065 102 V CB -0.815 30.674 31.823 -0.557 0.000 0.681 102 V HN 0.594 nan 8.190 nan 0.000 0.462 103 E N 0.239 120.401 120.200 -0.063 0.000 2.478 103 E HA 0.112 4.460 4.350 -0.002 0.000 0.194 103 E C 1.625 178.206 176.600 -0.031 0.000 1.045 103 E CA 0.182 56.568 56.400 -0.024 0.000 0.868 103 E CB 0.106 29.828 29.700 0.037 0.000 0.885 103 E HN 0.632 nan 8.360 nan 0.000 0.505 104 R N 0.546 121.022 120.500 -0.041 0.000 2.508 104 R HA 0.098 4.437 4.340 -0.002 0.000 0.300 104 R C -0.480 175.796 176.300 -0.040 0.000 0.970 104 R CA -0.047 56.035 56.100 -0.030 0.000 1.102 104 R CB 0.415 30.706 30.300 -0.016 0.000 1.246 104 R HN 0.068 nan 8.270 nan 0.000 0.539 105 E N 1.437 121.600 120.200 -0.063 0.000 2.238 105 E HA -0.233 4.116 4.350 -0.002 0.000 0.219 105 E C -0.949 175.623 176.600 -0.046 0.000 1.275 105 E CA 0.586 56.947 56.400 -0.065 0.000 0.714 105 E CB -1.063 28.605 29.700 -0.053 0.000 1.154 105 E HN 0.472 nan 8.360 nan 0.000 0.363 106 E N 0.625 120.797 120.200 -0.046 0.000 2.148 106 E HA 0.073 4.422 4.350 -0.002 0.000 0.308 106 E C 1.273 177.863 176.600 -0.017 0.000 1.278 106 E CA -0.312 56.074 56.400 -0.022 0.000 1.368 106 E CB 0.459 30.153 29.700 -0.011 0.000 1.229 106 E HN 0.152 nan 8.360 nan 0.000 0.494 107 V N 1.359 121.262 119.914 -0.018 0.000 2.287 107 V HA -0.300 3.818 4.120 -0.002 0.000 0.248 107 V C 2.349 178.448 176.094 0.009 0.000 1.053 107 V CA 2.164 64.459 62.300 -0.009 0.000 1.027 107 V CB -0.974 30.842 31.823 -0.011 0.000 0.646 107 V HN 0.738 nan 8.190 nan 0.000 0.447 108 G N 0.260 109.065 108.800 0.008 0.000 2.766 108 G HA2 -0.389 3.570 3.960 -0.002 0.000 0.222 108 G HA3 -0.389 3.570 3.960 -0.002 0.000 0.222 108 G C 1.789 176.706 174.900 0.027 0.000 1.225 108 G CA 2.222 47.332 45.100 0.016 0.000 0.784 108 G HN 0.714 nan 8.290 nan 0.000 0.631 109 A N 0.395 123.235 122.820 0.033 0.000 1.915 109 A HA -0.113 4.206 4.320 -0.002 0.000 0.220 109 A C 2.551 180.173 177.584 0.065 0.000 1.198 109 A CA 2.007 54.074 52.037 0.050 0.000 0.647 109 A CB -0.578 18.457 19.000 0.058 0.000 0.825 109 A HN 0.446 nan 8.150 nan 0.000 0.456 110 L N -0.549 120.714 121.223 0.067 0.000 2.083 110 L HA -0.168 4.171 4.340 -0.002 0.000 0.209 110 L C 2.517 179.424 176.870 0.063 0.000 1.083 110 L CA 1.180 56.072 54.840 0.088 0.000 0.752 110 L CB -0.680 41.435 42.059 0.093 0.000 0.899 110 L HN 0.299 nan 8.230 nan 0.000 0.433 111 V N 0.650 120.590 119.914 0.043 0.000 2.295 111 V HA -0.277 3.842 4.120 -0.002 0.000 0.246 111 V C 2.360 178.473 176.094 0.033 0.000 1.049 111 V CA 2.047 64.366 62.300 0.032 0.000 1.024 111 V CB -0.855 30.981 31.823 0.022 0.000 0.648 111 V HN 0.586 nan 8.190 nan 0.000 0.447 112 K N 0.760 121.181 120.400 0.035 0.000 2.442 112 K HA -0.051 4.268 4.320 -0.002 0.000 0.199 112 K C 0.698 177.321 176.600 0.039 0.000 1.044 112 K CA 0.703 57.011 56.287 0.034 0.000 0.941 112 K CB -0.535 31.986 32.500 0.035 0.000 0.759 112 K HN 0.356 nan 8.250 nan 0.000 0.472 113 L N 3.800 125.050 121.223 0.046 0.000 2.453 113 L HA 0.102 4.441 4.340 -0.002 0.000 0.272 113 L C -1.839 175.052 176.870 0.036 0.000 1.182 113 L CA -2.021 52.847 54.840 0.047 0.000 0.858 113 L CB 0.113 42.206 42.059 0.057 0.000 1.120 113 L HN -0.017 nan 8.230 nan 0.000 0.474 114 P HA 0.017 nan 4.420 nan 0.000 0.264 114 P C 0.688 178.002 177.300 0.023 0.000 1.236 114 P CA 0.643 63.760 63.100 0.028 0.000 0.811 114 P CB 0.702 32.420 31.700 0.030 0.000 0.840 115 G N 3.604 112.415 108.800 0.019 0.000 2.176 115 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.232 115 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.232 115 G C 0.038 174.945 174.900 0.011 0.000 0.986 115 G CA -0.482 44.626 45.100 0.013 0.000 0.643 115 G HN 0.492 nan 8.290 nan 0.000 0.522 116 I N 2.659 123.239 120.570 0.017 0.000 2.503 116 I HA 0.488 4.657 4.170 -0.002 0.000 0.277 116 I C 1.241 177.370 176.117 0.020 0.000 1.078 116 I CA -0.423 60.888 61.300 0.018 0.000 1.184 116 I CB 0.103 38.123 38.000 0.033 0.000 1.353 116 I HN 0.167 nan 8.210 nan 0.000 0.490 117 G N 3.666 112.473 108.800 0.011 0.000 2.510 117 G HA2 0.176 4.134 3.960 -0.002 0.000 0.280 117 G HA3 0.176 4.134 3.960 -0.002 0.000 0.280 117 G C 0.957 175.862 174.900 0.009 0.000 1.386 117 G CA -0.331 44.776 45.100 0.011 0.000 1.047 117 G HN 0.502 nan 8.290 nan 0.000 0.527 118 K N -0.473 119.931 120.400 0.006 0.000 2.127 118 K HA -0.212 4.107 4.320 -0.002 0.000 0.208 118 K C 2.320 178.918 176.600 -0.002 0.000 1.047 118 K CA 2.031 58.318 56.287 0.001 0.000 0.927 118 K CB -0.162 32.337 32.500 -0.001 0.000 0.716 118 K HN 0.409 nan 8.250 nan 0.000 0.450 119 K N 0.090 120.488 120.400 -0.003 0.000 1.973 119 K HA -0.148 4.171 4.320 -0.002 0.000 0.212 119 K C 2.147 178.742 176.600 -0.009 0.000 1.047 119 K CA 2.474 58.756 56.287 -0.007 0.000 0.937 119 K CB -0.487 32.008 32.500 -0.008 0.000 0.721 119 K HN 0.349 nan 8.250 nan 0.000 0.440 120 T N -1.519 113.032 114.554 -0.005 0.000 2.821 120 T HA -0.003 4.345 4.350 -0.002 0.000 0.267 120 T C 1.960 176.663 174.700 0.004 0.000 1.046 120 T CA 1.069 63.165 62.100 -0.006 0.000 1.139 120 T CB -0.604 68.260 68.868 -0.005 0.000 0.871 120 T HN 0.266 nan 8.240 nan 0.000 0.454 121 A N 2.322 125.149 122.820 0.012 0.000 1.881 121 A HA -0.256 4.062 4.320 -0.002 0.000 0.219 121 A C 2.318 179.903 177.584 0.000 0.000 1.215 121 A CA 2.261 54.310 52.037 0.020 0.000 0.648 121 A CB -1.060 17.950 19.000 0.017 0.000 0.832 121 A HN 0.739 nan 8.150 nan 0.000 0.455 122 E N -0.870 119.322 120.200 -0.013 0.000 2.051 122 E HA -0.224 4.125 4.350 -0.002 0.000 0.192 122 E C 2.332 178.910 176.600 -0.037 0.000 0.991 122 E CA 1.215 57.598 56.400 -0.028 0.000 0.799 122 E CB -0.250 29.434 29.700 -0.026 0.000 0.748 122 E HN 0.558 nan 8.360 nan 0.000 0.449 123 R N 0.477 120.960 120.500 -0.029 0.000 2.133 123 R HA -0.212 4.127 4.340 -0.002 0.000 0.245 123 R C 2.390 178.665 176.300 -0.042 0.000 1.137 123 R CA 1.337 57.416 56.100 -0.035 0.000 0.947 123 R CB -0.454 29.829 30.300 -0.029 0.000 0.865 123 R HN 0.132 nan 8.270 nan 0.000 0.437 124 L N 1.041 122.254 121.223 -0.017 0.000 1.929 124 L HA -0.253 4.086 4.340 -0.002 0.000 0.229 124 L C 2.506 179.325 176.870 -0.086 0.000 1.086 124 L CA 2.126 56.971 54.840 0.008 0.000 0.798 124 L CB -1.430 40.700 42.059 0.119 0.000 0.898 124 L HN 0.339 nan 8.230 nan 0.000 0.436 125 I N -2.551 117.946 120.570 -0.122 0.000 2.285 125 I HA -0.327 3.841 4.170 -0.002 0.000 0.253 125 I C 2.367 178.379 176.117 -0.175 0.000 1.104 125 I CA 1.386 62.568 61.300 -0.196 0.000 1.372 125 I CB -1.032 36.877 38.000 -0.152 0.000 1.057 125 I HN 0.083 nan 8.210 nan 0.000 0.431 126 V N 1.300 121.141 119.914 -0.122 0.000 2.231 126 V HA -0.199 3.920 4.120 -0.002 0.000 0.240 126 V C 2.549 178.569 176.094 -0.123 0.000 1.039 126 V CA 2.166 64.402 62.300 -0.108 0.000 0.998 126 V CB -0.666 31.112 31.823 -0.075 0.000 0.639 126 V HN 0.315 nan 8.190 nan 0.000 0.451 127 E N -0.475 119.659 120.200 -0.109 0.000 2.267 127 E HA -0.181 4.168 4.350 -0.002 0.000 0.197 127 E C 2.028 178.531 176.600 -0.163 0.000 0.998 127 E CA 1.184 57.518 56.400 -0.110 0.000 0.830 127 E CB -0.133 29.516 29.700 -0.084 0.000 0.751 127 E HN 0.352 nan 8.360 nan 0.000 0.491 128 M N -0.349 119.106 119.600 -0.242 0.000 2.357 128 M HA 0.006 4.485 4.480 -0.002 0.000 0.266 128 M C 1.988 177.909 176.300 -0.633 0.000 1.095 128 M CA 0.888 55.917 55.300 -0.452 0.000 1.156 128 M CB -0.547 31.730 32.600 -0.539 0.000 1.365 128 M HN -0.003 nan 8.290 nan 0.000 0.447 129 K N 1.600 121.737 120.400 -0.439 0.000 1.980 129 K HA -0.276 4.043 4.320 -0.002 0.000 0.223 129 K C 1.329 177.823 176.600 -0.176 0.000 1.052 129 K CA 2.848 58.950 56.287 -0.308 0.000 0.974 129 K CB -0.369 32.022 32.500 -0.182 0.000 0.734 129 K HN 0.312 nan 8.250 nan 0.000 0.447 130 D N -0.011 120.315 120.400 -0.123 0.000 2.268 130 D HA -0.285 4.354 4.640 -0.002 0.000 0.189 130 D C 1.890 178.177 176.300 -0.022 0.000 1.010 130 D CA 2.175 56.137 54.000 -0.064 0.000 0.862 130 D CB -0.662 40.101 40.800 -0.061 0.000 0.943 130 D HN 0.351 nan 8.370 nan 0.000 0.451 131 R N -0.042 120.440 120.500 -0.031 0.000 2.115 131 R HA -0.070 4.269 4.340 -0.002 0.000 0.239 131 R C 1.454 177.881 176.300 0.211 0.000 1.133 131 R CA 1.026 57.162 56.100 0.060 0.000 0.935 131 R CB -0.736 29.590 30.300 0.044 0.000 0.853 131 R HN 0.255 nan 8.270 nan 0.000 0.433 132 F N 1.295 121.215 119.950 -0.050 0.000 2.553 132 F HA -0.115 4.411 4.527 -0.002 0.000 0.292 132 F C 1.012 176.765 175.800 -0.079 0.000 1.267 132 F CA -0.385 57.580 58.000 -0.058 0.000 1.323 132 F CB 0.024 38.985 39.000 -0.065 0.000 1.266 132 F HN 0.030 nan 8.300 nan 0.000 0.537 133 K N 0.562 121.031 120.400 0.115 0.000 6.478 133 K HA -0.154 4.165 4.320 -0.002 0.000 0.706 133 K C -0.179 176.362 176.600 -0.098 0.000 2.136 133 K CA 0.834 57.084 56.287 -0.062 0.000 1.616 133 K CB -1.138 31.315 32.500 -0.078 0.000 1.834 133 K HN 0.944 nan 8.250 nan 0.000 0.304 134 G N 2.070 110.795 108.800 -0.125 0.000 3.468 134 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.219 134 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.219 134 G C 0.440 175.453 174.900 0.189 0.000 0.968 134 G CA 0.020 45.141 45.100 0.035 0.000 0.851 134 G HN 0.422 nan 8.290 nan 0.000 0.524 135 L N 1.010 122.257 121.223 0.041 0.000 2.240 135 L HA 0.338 4.676 4.340 -0.002 0.000 0.211 135 L C 1.279 178.218 176.870 0.114 0.000 1.106 135 L CA 1.475 56.323 54.840 0.014 0.000 0.793 135 L CB -0.719 41.261 42.059 -0.130 0.000 0.927 135 L HN 0.459 nan 8.230 nan 0.000 0.446 136 H N -0.615 118.443 119.070 -0.020 0.000 2.604 136 H HA -0.096 4.459 4.556 -0.002 0.000 0.321 136 H C 1.492 176.814 175.328 -0.009 0.000 1.132 136 H CA 0.641 56.684 56.048 -0.007 0.000 1.129 136 H CB -1.467 28.293 29.762 -0.004 0.000 1.526 136 H HN 0.437 nan 8.280 nan 0.000 0.415 137 G N -0.757 108.067 108.800 0.041 0.000 2.396 137 G HA2 -0.364 3.594 3.960 -0.002 0.000 0.242 137 G HA3 -0.364 3.594 3.960 -0.002 0.000 0.242 137 G C 0.195 175.105 174.900 0.017 0.000 1.069 137 G CA 0.395 45.510 45.100 0.026 0.000 0.633 137 G HN 0.686 nan 8.290 nan 0.000 0.517 138 D N 0.185 120.605 120.400 0.033 0.000 2.198 138 D HA 0.508 5.146 4.640 -0.002 0.000 0.245 138 D C 1.229 177.521 176.300 -0.013 0.000 1.079 138 D CA -0.662 53.367 54.000 0.048 0.000 0.854 138 D CB 1.369 42.215 40.800 0.077 0.000 1.148 138 D HN 0.132 nan 8.370 nan 0.000 0.456 139 L N 3.510 124.726 121.223 -0.012 0.000 2.492 139 L HA 0.231 4.570 4.340 -0.002 0.000 0.223 139 L C 0.509 177.081 176.870 -0.498 0.000 1.132 139 L CA 1.093 55.778 54.840 -0.258 0.000 0.850 139 L CB -0.205 41.691 42.059 -0.271 0.000 0.966 139 L HN 0.319 nan 8.230 nan 0.000 0.454 140 F N -1.066 118.855 119.950 -0.049 0.000 2.668 140 F HA 0.283 4.808 4.527 -0.002 0.000 0.301 140 F C 1.060 176.843 175.800 -0.029 0.000 1.106 140 F CA -0.593 57.385 58.000 -0.037 0.000 1.289 140 F CB -0.744 38.243 39.000 -0.021 0.000 1.006 140 F HN -0.120 nan 8.300 nan 0.000 0.535 141 T N -0.700 113.889 114.554 0.058 0.000 2.900 141 T HA 0.154 4.502 4.350 -0.002 0.000 0.307 141 T C -2.367 172.340 174.700 0.011 0.000 1.065 141 T CA -1.544 60.579 62.100 0.038 0.000 1.105 141 T CB 0.297 69.178 68.868 0.022 0.000 0.979 141 T HN -0.161 nan 8.240 nan 0.000 0.544 142 P HA 0.229 nan 4.420 nan 0.000 0.263 142 P C 0.365 177.655 177.300 -0.018 0.000 1.175 142 P CA 1.006 64.107 63.100 0.003 0.000 0.761 142 P CB -0.118 31.585 31.700 0.005 0.000 0.794 143 A N 3.089 125.893 122.820 -0.027 0.000 2.687 143 A HA -0.181 4.138 4.320 -0.002 0.000 0.299 143 A C 1.757 179.303 177.584 -0.064 0.000 1.497 143 A CA 0.846 52.858 52.037 -0.041 0.000 0.751 143 A CB -1.999 16.986 19.000 -0.024 0.000 1.048 143 A HN 0.607 nan 8.150 nan 0.000 0.464 144 A N 0.773 123.530 122.820 -0.105 0.000 1.908 144 A HA -0.157 4.162 4.320 -0.002 0.000 0.218 144 A C 1.849 179.348 177.584 -0.141 0.000 1.181 144 A CA 1.952 53.897 52.037 -0.153 0.000 0.627 144 A CB -0.480 18.358 19.000 -0.270 0.000 0.818 144 A HN 1.055 nan 8.150 nan 0.000 0.445 145 D N -0.052 120.263 120.400 -0.142 0.000 2.269 145 D HA -0.102 4.536 4.640 -0.002 0.000 0.208 145 D C 1.937 178.198 176.300 -0.064 0.000 0.963 145 D CA 0.757 54.689 54.000 -0.113 0.000 0.864 145 D CB -0.429 40.295 40.800 -0.128 0.000 0.936 145 D HN 0.483 nan 8.370 nan 0.000 0.505 146 L N 0.670 121.862 121.223 -0.053 0.000 2.017 146 L HA -0.169 4.170 4.340 -0.002 0.000 0.208 146 L C 2.738 179.598 176.870 -0.018 0.000 1.073 146 L CA 0.773 55.596 54.840 -0.028 0.000 0.745 146 L CB -0.189 41.857 42.059 -0.022 0.000 0.894 146 L HN -0.082 nan 8.230 nan 0.000 0.432 147 V N 0.261 120.162 119.914 -0.023 0.000 2.219 147 V HA -0.358 3.760 4.120 -0.002 0.000 0.248 147 V C 2.359 178.462 176.094 0.014 0.000 1.053 147 V CA 2.107 64.403 62.300 -0.005 0.000 1.009 147 V CB -0.534 31.279 31.823 -0.017 0.000 0.636 147 V HN 0.315 nan 8.190 nan 0.000 0.445 148 L N -0.540 120.687 121.223 0.007 0.000 1.944 148 L HA -0.242 4.097 4.340 -0.002 0.000 0.218 148 L C 2.694 179.586 176.870 0.036 0.000 1.075 148 L CA 2.462 57.338 54.840 0.059 0.000 0.767 148 L CB -1.196 40.880 42.059 0.028 0.000 0.890 148 L HN 0.296 nan 8.230 nan 0.000 0.434 149 T N -0.705 113.851 114.554 0.004 0.000 2.803 149 T HA -0.114 4.234 4.350 -0.002 0.000 0.269 149 T C 1.093 175.795 174.700 0.004 0.000 1.052 149 T CA 1.122 63.221 62.100 -0.002 0.000 1.136 149 T CB -0.161 68.698 68.868 -0.014 0.000 0.864 149 T HN 0.573 nan 8.240 nan 0.000 0.467 156 T N -0.912 113.655 114.554 0.020 0.000 2.653 156 T HA 0.605 4.954 4.350 -0.002 0.000 0.306 156 T C -0.911 173.792 174.700 0.005 0.000 1.426 156 T CA 0.059 62.165 62.100 0.010 0.000 1.008 156 T CB 0.827 69.699 68.868 0.007 0.000 1.692 156 T HN 0.588 nan 8.240 nan 0.000 0.483 157 D N 0.008 120.409 120.400 0.001 0.000 2.382 157 D HA 0.289 4.928 4.640 -0.002 0.000 0.240 157 D C 0.771 177.070 176.300 -0.001 0.000 1.146 157 D CA 0.242 54.241 54.000 -0.001 0.000 0.897 157 D CB 0.864 41.662 40.800 -0.003 0.000 1.197 157 D HN 0.555 nan 8.370 nan 0.000 0.432 158 D N 1.284 121.683 120.400 -0.002 0.000 2.123 158 D HA -0.164 4.475 4.640 -0.002 0.000 0.196 158 D C 1.699 177.997 176.300 -0.003 0.000 0.992 158 D CA 1.567 55.565 54.000 -0.003 0.000 0.833 158 D CB -0.026 40.773 40.800 -0.003 0.000 0.954 158 D HN 0.434 nan 8.370 nan 0.000 0.455 159 A N 0.203 123.021 122.820 -0.002 0.000 2.014 159 A HA -0.124 4.194 4.320 -0.002 0.000 0.218 159 A C 1.947 179.529 177.584 -0.005 0.000 1.163 159 A CA 1.122 53.158 52.037 -0.003 0.000 0.652 159 A CB -0.348 18.651 19.000 -0.002 0.000 0.808 159 A HN 0.213 nan 8.150 nan 0.000 0.449 160 E N -0.167 120.030 120.200 -0.006 0.000 2.107 160 E HA -0.176 4.173 4.350 -0.002 0.000 0.191 160 E C 2.210 178.806 176.600 -0.007 0.000 0.982 160 E CA 1.046 57.441 56.400 -0.009 0.000 0.809 160 E CB -0.165 29.530 29.700 -0.009 0.000 0.756 160 E HN 0.682 nan 8.360 nan 0.000 0.459 161 Q N 0.840 120.638 119.800 -0.004 0.000 2.002 161 Q HA -0.249 4.090 4.340 -0.002 0.000 0.204 161 Q C 2.226 178.225 176.000 -0.001 0.000 0.988 161 Q CA 1.547 57.349 55.803 -0.002 0.000 0.843 161 Q CB -0.297 28.440 28.738 -0.002 0.000 0.908 161 Q HN 0.275 nan 8.270 nan 0.000 0.420 162 E N 0.790 120.989 120.200 -0.001 0.000 2.086 162 E HA -0.246 4.103 4.350 -0.002 0.000 0.200 162 E C 1.905 178.507 176.600 0.005 0.000 1.012 162 E CA 1.569 57.970 56.400 0.002 0.000 0.812 162 E CB -0.147 29.554 29.700 0.002 0.000 0.743 162 E HN 0.363 nan 8.360 nan 0.000 0.453 163 A N 0.044 122.864 122.820 -0.001 0.000 1.898 163 A HA -0.121 4.197 4.320 -0.002 0.000 0.216 163 A C 2.453 180.034 177.584 -0.006 0.000 1.181 163 A CA 1.500 53.534 52.037 -0.005 0.000 0.620 163 A CB -0.626 18.365 19.000 -0.015 0.000 0.819 163 A HN 0.231 nan 8.150 nan 0.000 0.442 164 V N 0.008 119.917 119.914 -0.008 0.000 2.407 164 V HA -0.243 3.876 4.120 -0.002 0.000 0.248 164 V C 3.020 179.123 176.094 0.014 0.000 1.055 164 V CA 1.745 64.042 62.300 -0.005 0.000 1.049 164 V CB -1.327 30.493 31.823 -0.005 0.000 0.662 164 V HN 0.623 nan 8.190 nan 0.000 0.455 165 A N 0.437 123.265 122.820 0.014 0.000 1.859 165 A HA -0.227 4.092 4.320 -0.002 0.000 0.217 165 A C 2.477 180.082 177.584 0.035 0.000 1.198 165 A CA 2.552 54.603 52.037 0.022 0.000 0.629 165 A CB -1.053 17.956 19.000 0.016 0.000 0.830 165 A HN 0.591 nan 8.150 nan 0.000 0.446 166 A N -0.620 122.220 122.820 0.034 0.000 1.908 166 A HA -0.069 4.250 4.320 -0.002 0.000 0.218 166 A C 2.195 179.826 177.584 0.078 0.000 1.181 166 A CA 1.624 53.689 52.037 0.047 0.000 0.627 166 A CB -0.660 18.363 19.000 0.037 0.000 0.818 166 A HN 0.491 nan 8.150 nan 0.000 0.445 167 L N -0.679 120.592 121.223 0.080 0.000 2.131 167 L HA -0.137 4.202 4.340 -0.002 0.000 0.210 167 L C 2.331 179.339 176.870 0.229 0.000 1.092 167 L CA 0.818 55.755 54.840 0.163 0.000 0.759 167 L CB -0.319 41.748 42.059 0.014 0.000 0.903 167 L HN 0.243 nan 8.230 nan 0.000 0.435 168 V N -0.397 119.594 119.914 0.129 0.000 2.871 168 V HA -0.125 3.994 4.120 -0.002 0.000 0.256 168 V C 2.512 178.652 176.094 0.076 0.000 1.082 168 V CA 1.318 63.683 62.300 0.109 0.000 1.105 168 V CB -0.321 31.542 31.823 0.067 0.000 0.713 168 V HN 0.440 nan 8.190 nan 0.000 0.473 169 A N -0.153 122.710 122.820 0.071 0.000 1.968 169 A HA -0.005 4.313 4.320 -0.002 0.000 0.217 169 A C 2.002 179.611 177.584 0.041 0.000 1.169 169 A CA 1.118 53.184 52.037 0.049 0.000 0.638 169 A CB -0.313 18.716 19.000 0.047 0.000 0.812 169 A HN 0.520 nan 8.150 nan 0.000 0.446 170 L N -1.530 119.732 121.223 0.066 0.000 2.554 170 L HA 0.201 4.540 4.340 -0.002 0.000 0.226 170 L C 1.730 178.564 176.870 -0.060 0.000 1.137 170 L CA 0.663 55.524 54.840 0.035 0.000 0.863 170 L CB -0.017 42.106 42.059 0.107 0.000 0.985 170 L HN 0.569 nan 8.230 nan 0.000 0.451 171 G N -2.133 106.638 108.800 -0.049 0.000 2.255 171 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.196 171 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.196 171 G C 0.011 174.809 174.900 -0.169 0.000 0.998 171 G CA -0.680 44.341 45.100 -0.133 0.000 0.656 171 G HN 0.118 nan 8.290 nan 0.000 0.490 172 Y N 1.763 122.065 120.300 0.002 0.000 2.497 172 Y HA 0.485 5.034 4.550 -0.002 0.000 0.334 172 Y C 1.295 177.195 175.900 0.000 0.000 1.199 172 Y CA 0.289 58.390 58.100 0.001 0.000 1.425 172 Y CB 0.582 39.043 38.460 0.002 0.000 1.291 172 Y HN 0.052 nan 8.280 nan 0.000 0.562 173 K N 5.233 125.730 120.400 0.162 0.000 2.295 173 K HA 0.060 4.379 4.320 -0.002 0.000 0.270 173 K C -1.461 175.193 176.600 0.090 0.000 1.011 173 K CA -1.383 54.958 56.287 0.090 0.000 0.953 173 K CB 0.445 32.981 32.500 0.060 0.000 0.956 173 K HN 0.377 nan 8.250 nan 0.000 0.477 174 P HA -0.271 nan 4.420 nan 0.000 0.216 174 P C 0.379 177.695 177.300 0.027 0.000 1.150 174 P CA 1.677 64.800 63.100 0.038 0.000 0.843 174 P CB 0.242 31.956 31.700 0.023 0.000 0.787 175 Q N 0.337 120.152 119.800 0.026 0.000 2.002 175 Q HA -0.205 4.134 4.340 -0.002 0.000 0.204 175 Q C 2.458 178.467 176.000 0.016 0.000 0.988 175 Q CA 1.447 57.260 55.803 0.017 0.000 0.843 175 Q CB -0.715 28.034 28.738 0.018 0.000 0.908 175 Q HN 0.358 nan 8.270 nan 0.000 0.420 176 E N 0.664 120.885 120.200 0.035 0.000 2.065 176 E HA -0.284 4.065 4.350 -0.002 0.000 0.201 176 E C 2.028 178.615 176.600 -0.021 0.000 1.016 176 E CA 1.304 57.726 56.400 0.036 0.000 0.818 176 E CB -0.158 29.618 29.700 0.127 0.000 0.749 176 E HN 0.389 nan 8.360 nan 0.000 0.453 177 A N 0.233 123.054 122.820 0.002 0.000 1.865 177 A HA -0.229 4.089 4.320 -0.002 0.000 0.217 177 A C 2.389 179.941 177.584 -0.053 0.000 1.191 177 A CA 2.067 54.075 52.037 -0.049 0.000 0.623 177 A CB -0.835 18.172 19.000 0.012 0.000 0.826 177 A HN 0.262 nan 8.150 nan 0.000 0.444 178 S N -0.444 115.242 115.700 -0.023 0.000 2.354 178 S HA -0.224 4.245 4.470 -0.002 0.000 0.219 178 S C 2.167 176.748 174.600 -0.032 0.000 1.035 178 S CA 1.764 59.950 58.200 -0.022 0.000 1.037 178 S CB -0.474 62.721 63.200 -0.010 0.000 0.956 178 S HN 0.781 nan 8.310 nan 0.000 0.428 179 R N 0.963 121.447 120.500 -0.027 0.000 2.119 179 R HA -0.141 4.197 4.340 -0.002 0.000 0.246 179 R C 2.322 178.594 176.300 -0.046 0.000 1.146 179 R CA 1.989 58.072 56.100 -0.028 0.000 0.962 179 R CB -0.659 29.629 30.300 -0.019 0.000 0.863 179 R HN 0.351 nan 8.270 nan 0.000 0.442 180 M N 0.953 120.509 119.600 -0.074 0.000 2.108 180 M HA -0.155 4.324 4.480 -0.002 0.000 0.261 180 M C 2.227 178.473 176.300 -0.091 0.000 1.066 180 M CA 1.795 57.029 55.300 -0.110 0.000 1.107 180 M CB -0.024 32.450 32.600 -0.209 0.000 1.356 180 M HN 0.112 nan 8.290 nan 0.000 0.406 181 V N -0.077 119.789 119.914 -0.079 0.000 2.229 181 V HA -0.263 3.856 4.120 -0.002 0.000 0.243 181 V C 2.357 178.427 176.094 -0.040 0.000 1.042 181 V CA 2.145 64.410 62.300 -0.058 0.000 1.000 181 V CB -1.204 30.591 31.823 -0.046 0.000 0.637 181 V HN 0.602 nan 8.190 nan 0.000 0.446 182 S N 0.307 115.988 115.700 -0.032 0.000 2.380 182 S HA -0.377 4.092 4.470 -0.002 0.000 0.229 182 S C 1.933 176.519 174.600 -0.023 0.000 1.043 182 S CA 2.048 60.234 58.200 -0.023 0.000 1.038 182 S CB -0.634 62.556 63.200 -0.017 0.000 0.872 182 S HN 0.521 nan 8.310 nan 0.000 0.456 183 K N 0.713 121.096 120.400 -0.028 0.000 2.127 183 K HA -0.110 4.208 4.320 -0.002 0.000 0.208 183 K C 1.815 178.401 176.600 -0.023 0.000 1.047 183 K CA 1.757 58.029 56.287 -0.025 0.000 0.927 183 K CB -0.383 32.099 32.500 -0.030 0.000 0.716 183 K HN 0.427 nan 8.250 nan 0.000 0.450 184 I N 0.080 120.633 120.570 -0.027 0.000 2.439 184 I HA -0.022 4.147 4.170 -0.002 0.000 0.251 184 I C 0.713 176.819 176.117 -0.017 0.000 1.139 184 I CA 0.794 62.080 61.300 -0.024 0.000 1.438 184 I CB -1.821 36.162 38.000 -0.028 0.000 1.085 184 I HN 0.153 nan 8.210 nan 0.000 0.427 185 A N 2.418 125.228 122.820 -0.016 0.000 1.900 185 A HA -0.223 4.095 4.320 -0.002 0.000 0.251 185 A C 0.567 178.145 177.584 -0.010 0.000 1.334 185 A CA 0.677 52.707 52.037 -0.012 0.000 0.728 185 A CB -1.450 17.544 19.000 -0.010 0.000 1.197 185 A HN 0.586 nan 8.150 nan 0.000 0.278 186 R N 1.680 122.174 120.500 -0.010 0.000 2.606 186 R HA 0.095 4.434 4.340 -0.002 0.000 0.202 186 R C -2.231 174.064 176.300 -0.008 0.000 1.371 186 R CA -0.106 55.989 56.100 -0.008 0.000 1.355 186 R CB 0.752 31.046 30.300 -0.009 0.000 1.477 186 R HN 0.537 nan 8.270 nan 0.000 0.775 187 P HA -0.144 nan 4.420 nan 0.000 0.222 187 P C 0.026 177.324 177.300 -0.005 0.000 1.142 187 P CA 1.154 64.250 63.100 -0.006 0.000 0.788 187 P CB 0.376 32.073 31.700 -0.005 0.000 0.767 188 D N -0.254 120.143 120.400 -0.004 0.000 2.587 188 D HA 0.371 5.010 4.640 -0.002 0.000 0.233 188 D C 0.565 176.863 176.300 -0.003 0.000 1.213 188 D CA -0.022 53.976 54.000 -0.003 0.000 0.827 188 D CB 0.490 41.288 40.800 -0.003 0.000 1.006 188 D HN 0.186 nan 8.370 nan 0.000 0.490 189 A N -0.073 122.745 122.820 -0.003 0.000 2.346 189 A HA 0.574 4.893 4.320 -0.002 0.000 0.313 189 A C 0.223 177.806 177.584 -0.002 0.000 1.140 189 A CA -0.609 51.427 52.037 -0.003 0.000 0.826 189 A CB 1.481 20.478 19.000 -0.005 0.000 1.332 189 A HN 0.050 nan 8.150 nan 0.000 0.457 190 S N -0.000 115.699 115.700 -0.001 0.000 2.560 190 S HA 0.177 4.646 4.470 -0.002 0.000 0.284 190 S C 1.526 176.125 174.600 -0.000 0.000 1.327 190 S CA 0.188 58.389 58.200 0.001 0.000 1.055 190 S CB 0.268 63.470 63.200 0.003 0.000 0.868 190 S HN 1.529 nan 8.310 nan 0.000 0.506 191 S N 3.742 119.443 115.700 0.001 0.000 2.383 191 S HA -0.194 4.275 4.470 -0.002 0.000 0.229 191 S C 1.456 176.057 174.600 0.001 0.000 1.030 191 S CA 1.474 59.674 58.200 0.000 0.000 1.002 191 S CB -0.764 62.438 63.200 0.003 0.000 0.829 191 S HN 0.899 nan 8.310 nan 0.000 0.467 192 E N 1.223 121.425 120.200 0.004 0.000 2.077 192 E HA -0.117 4.231 4.350 -0.002 0.000 0.193 192 E C 2.113 178.714 176.600 0.003 0.000 0.989 192 E CA 1.560 57.964 56.400 0.006 0.000 0.800 192 E CB -0.951 28.755 29.700 0.009 0.000 0.746 192 E HN 0.556 nan 8.360 nan 0.000 0.452 193 T N 1.719 116.273 114.554 0.001 0.000 2.759 193 T HA -0.132 4.217 4.350 -0.002 0.000 0.269 193 T C 1.819 176.515 174.700 -0.007 0.000 1.042 193 T CA 0.857 62.956 62.100 -0.002 0.000 1.140 193 T CB -0.136 68.730 68.868 -0.002 0.000 0.864 193 T HN -0.035 nan 8.240 nan 0.000 0.455 194 L N 0.745 121.962 121.223 -0.010 0.000 1.988 194 L HA 0.111 4.450 4.340 -0.002 0.000 0.207 194 L C 2.354 179.210 176.870 -0.024 0.000 1.071 194 L CA 1.328 56.157 54.840 -0.018 0.000 0.744 194 L CB -0.940 41.108 42.059 -0.019 0.000 0.893 194 L HN 0.279 nan 8.230 nan 0.000 0.433 195 I N -0.946 119.614 120.570 -0.016 0.000 2.236 195 I HA -0.385 3.784 4.170 -0.002 0.000 0.249 195 I C 2.757 178.867 176.117 -0.010 0.000 1.102 195 I CA 1.331 62.622 61.300 -0.014 0.000 1.365 195 I CB -0.369 37.633 38.000 0.003 0.000 1.051 195 I HN 0.327 nan 8.210 nan 0.000 0.420 196 R N 0.663 121.160 120.500 -0.005 0.000 2.062 196 R HA -0.159 4.180 4.340 -0.002 0.000 0.226 196 R C 2.213 178.508 176.300 -0.008 0.000 1.125 196 R CA 1.371 57.470 56.100 -0.001 0.000 0.966 196 R CB 0.025 30.326 30.300 0.003 0.000 0.861 196 R HN 0.157 nan 8.270 nan 0.000 0.433 197 E N 0.497 120.688 120.200 -0.015 0.000 2.047 197 E HA -0.067 4.282 4.350 -0.002 0.000 0.191 197 E C 1.739 178.321 176.600 -0.030 0.000 0.987 197 E CA 1.433 57.823 56.400 -0.018 0.000 0.799 197 E CB -0.285 29.405 29.700 -0.017 0.000 0.752 197 E HN 0.410 nan 8.360 nan 0.000 0.449 198 A N 0.639 123.430 122.820 -0.048 0.000 1.881 198 A HA -0.256 4.063 4.320 -0.002 0.000 0.219 198 A C 2.111 179.644 177.584 -0.085 0.000 1.215 198 A CA 1.813 53.800 52.037 -0.084 0.000 0.648 198 A CB -1.000 17.931 19.000 -0.116 0.000 0.832 198 A HN 0.278 nan 8.150 nan 0.000 0.455 199 L N -0.534 120.655 121.223 -0.056 0.000 1.970 199 L HA -0.167 4.172 4.340 -0.002 0.000 0.212 199 L C 2.599 179.473 176.870 0.007 0.000 1.071 199 L CA 2.316 57.150 54.840 -0.011 0.000 0.751 199 L CB -0.987 41.090 42.059 0.032 0.000 0.889 199 L HN 0.500 nan 8.230 nan 0.000 0.432 200 R N -1.061 119.441 120.500 0.003 0.000 2.154 200 R HA -0.232 4.107 4.340 -0.002 0.000 0.248 200 R C 1.972 178.274 176.300 0.003 0.000 1.155 200 R CA 1.520 57.624 56.100 0.007 0.000 0.979 200 R CB -0.119 30.183 30.300 0.002 0.000 0.869 200 R HN 0.457 nan 8.270 nan 0.000 0.452 201 A N 0.077 122.890 122.820 -0.011 0.000 1.903 201 A HA 0.084 4.402 4.320 -0.002 0.000 0.213 201 A C 2.279 179.862 177.584 -0.003 0.000 1.185 201 A CA 1.002 53.032 52.037 -0.011 0.000 0.628 201 A CB -0.539 18.446 19.000 -0.025 0.000 0.830 201 A HN 0.439 nan 8.150 nan 0.000 0.446 202 A N -0.565 122.249 122.820 -0.010 0.000 1.948 202 A HA 0.079 4.398 4.320 -0.002 0.000 0.220 202 A C 1.095 178.718 177.584 0.065 0.000 1.177 202 A CA 1.179 53.233 52.037 0.029 0.000 0.636 202 A CB -0.433 18.595 19.000 0.047 0.000 0.815 202 A HN 0.369 nan 8.150 nan 0.000 0.449 203 L N 0.000 121.258 121.223 0.058 0.000 2.949 203 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 203 L CA 0.000 54.871 54.840 0.052 0.000 0.813 203 L CB 0.000 42.093 42.059 0.057 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502