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 1v8w_1_A DATA FIRST_RESID 11 DATA SEQUENCE RTYLYRGRIL NLALEGRYEI VEHKPAVAVI ALREGRMLFV RQMRPAVGLA DATA SEQUENCE PLEIPAGLIE PGEDPLEAAR RQLAEETGLS GDLTYLFSYF VSPGFTDEKT DATA SEQUENCE HVFLAENLKE VEAHPXXXXA IEVVWMRPEE ALERHQRGEV EFSATGLVGV DATA SEQUENCE LYYHAFLR 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.261 176.300 -0.065 0.000 0.893 11 R CA 0.000 56.061 56.100 -0.065 0.000 0.921 11 R CB 0.000 30.291 30.300 -0.016 0.000 0.687 12 T N 3.397 117.892 114.554 -0.099 0.000 2.829 12 T HA 0.434 4.784 4.350 -0.000 0.000 0.282 12 T C -0.781 173.844 174.700 -0.126 0.000 0.990 12 T CA -0.173 61.920 62.100 -0.012 0.000 1.028 12 T CB 0.596 69.480 68.868 0.027 0.000 0.951 12 T HN 0.182 nan 8.240 nan 0.000 0.460 13 Y N 2.415 122.739 120.300 0.040 0.000 2.326 13 Y HA 0.346 4.896 4.550 -0.000 0.000 0.337 13 Y C 0.598 176.536 175.900 0.064 0.000 1.023 13 Y CA -1.060 57.070 58.100 0.050 0.000 1.143 13 Y CB 0.882 39.358 38.460 0.027 0.000 1.183 13 Y HN 0.428 nan 8.280 nan 0.000 0.485 14 L N 3.328 124.666 121.223 0.191 0.000 2.590 14 L HA 0.190 4.530 4.340 -0.000 0.000 0.227 14 L C -0.802 176.232 176.870 0.274 0.000 1.099 14 L CA -0.007 54.940 54.840 0.179 0.000 0.872 14 L CB -0.360 41.774 42.059 0.125 0.000 1.088 14 L HN 0.611 nan 8.230 nan 0.000 0.479 15 Y N -0.198 120.181 120.300 0.131 0.000 2.357 15 Y HA 0.443 4.992 4.550 -0.001 0.000 0.319 15 Y C -1.018 174.962 175.900 0.132 0.000 1.225 15 Y CA -1.343 56.821 58.100 0.108 0.000 1.095 15 Y CB 1.053 39.562 38.460 0.082 0.000 1.302 15 Y HN -0.101 nan 8.280 nan 0.000 0.429 16 R N 4.485 124.643 120.500 -0.570 0.000 2.320 16 R HA 0.623 4.963 4.340 -0.000 0.000 0.319 16 R C 0.007 175.821 176.300 -0.811 0.000 0.969 16 R CA -0.429 55.386 56.100 -0.476 0.000 0.857 16 R CB 1.512 31.656 30.300 -0.259 0.000 1.160 16 R HN 0.860 nan 8.270 nan 0.000 0.491 17 G N 1.172 109.543 108.800 -0.716 0.000 2.990 17 G HA2 0.230 4.189 3.960 -0.000 0.000 0.208 17 G HA3 0.230 4.189 3.960 -0.000 0.000 0.208 17 G C 0.472 175.294 174.900 -0.130 0.000 1.334 17 G CA -0.491 44.355 45.100 -0.423 0.000 1.024 17 G HN 0.415 nan 8.290 nan 0.000 0.574 18 R N -0.673 119.818 120.500 -0.015 0.000 2.048 18 R HA 0.112 4.452 4.340 -0.000 0.000 0.224 18 R C 2.345 178.623 176.300 -0.038 0.000 1.163 18 R CA 1.514 57.603 56.100 -0.017 0.000 0.956 18 R CB -0.441 29.869 30.300 0.015 0.000 0.849 18 R HN 0.557 nan 8.270 nan 0.000 0.435 19 I N -0.615 119.941 120.570 -0.023 0.000 3.883 19 I HA 0.270 4.439 4.170 -0.000 0.000 0.326 19 I C -0.415 175.603 176.117 -0.165 0.000 1.283 19 I CA -0.295 60.934 61.300 -0.120 0.000 1.161 19 I CB 0.225 38.172 38.000 -0.088 0.000 1.012 19 I HN -0.007 nan 8.210 nan 0.000 0.421 20 L N -2.025 119.194 121.223 -0.006 0.000 2.869 20 L HA 0.655 4.995 4.340 -0.000 0.000 0.265 20 L C -1.950 174.992 176.870 0.121 0.000 1.011 20 L CA -0.839 54.044 54.840 0.072 0.000 0.913 20 L CB 1.096 43.264 42.059 0.182 0.000 1.490 20 L HN -0.126 nan 8.230 nan 0.000 0.410 21 N N 0.991 119.788 118.700 0.163 0.000 2.238 21 N HA 0.708 5.448 4.740 -0.000 0.000 0.302 21 N C -1.792 173.869 175.510 0.252 0.000 1.072 21 N CA -0.329 52.840 53.050 0.198 0.000 0.792 21 N CB 2.821 41.453 38.487 0.243 0.000 1.425 21 N HN 0.808 nan 8.380 nan 0.000 0.478 22 L N 1.642 123.042 121.223 0.295 0.000 2.280 22 L HA 0.822 5.162 4.340 -0.000 0.000 0.287 22 L C -0.591 176.339 176.870 0.100 0.000 1.023 22 L CA -0.440 54.527 54.840 0.212 0.000 0.819 22 L CB 0.670 42.871 42.059 0.237 0.000 1.212 22 L HN 0.700 nan 8.230 nan 0.000 0.420 23 A N 5.286 128.085 122.820 -0.036 0.000 2.486 23 A HA 0.919 5.239 4.320 -0.000 0.000 0.289 23 A C -1.597 175.919 177.584 -0.113 0.000 1.176 23 A CA -0.683 51.215 52.037 -0.231 0.000 0.757 23 A CB 1.385 19.971 19.000 -0.691 0.000 1.337 23 A HN 0.655 nan 8.150 nan 0.000 0.423 24 L N 0.077 121.222 121.223 -0.129 0.000 2.408 24 L HA 0.524 4.864 4.340 -0.000 0.000 0.268 24 L C -0.568 176.280 176.870 -0.036 0.000 0.986 24 L CA -0.207 54.611 54.840 -0.037 0.000 0.820 24 L CB 2.307 44.362 42.059 -0.007 0.000 1.303 24 L HN 0.808 nan 8.230 nan 0.000 0.411 25 E N 2.283 122.500 120.200 0.029 0.000 3.037 25 E HA 0.395 4.745 4.350 -0.000 0.000 0.220 25 E C 0.428 177.094 176.600 0.110 0.000 1.142 25 E CA 0.133 56.556 56.400 0.038 0.000 0.888 25 E CB 1.384 31.088 29.700 0.007 0.000 1.329 25 E HN 0.881 nan 8.360 nan 0.000 0.409 26 G N 2.929 111.773 108.800 0.073 0.000 2.720 26 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.293 26 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.293 26 G C 0.864 175.801 174.900 0.061 0.000 1.256 26 G CA 0.457 45.603 45.100 0.077 0.000 0.974 26 G HN 0.478 nan 8.290 nan 0.000 0.551 27 R N 0.132 120.673 120.500 0.069 0.000 2.290 27 R HA 0.311 4.651 4.340 -0.000 0.000 0.197 27 R C -0.018 176.190 176.300 -0.152 0.000 0.913 27 R CA 0.044 56.096 56.100 -0.079 0.000 1.040 27 R CB 0.070 30.257 30.300 -0.189 0.000 0.992 27 R HN 0.462 nan 8.270 nan 0.000 0.500 28 Y N 1.457 121.754 120.300 -0.005 0.000 2.313 28 Y HA 0.230 4.780 4.550 -0.001 0.000 0.332 28 Y C -0.291 175.611 175.900 0.004 0.000 1.071 28 Y CA -0.588 57.513 58.100 0.002 0.000 1.169 28 Y CB 1.257 39.717 38.460 -0.001 0.000 1.192 28 Y HN -0.063 nan 8.280 nan 0.000 0.487 29 E N 4.359 124.651 120.200 0.154 0.000 2.167 29 E HA 0.464 4.814 4.350 -0.000 0.000 0.284 29 E C -0.956 175.746 176.600 0.169 0.000 1.016 29 E CA -0.236 56.233 56.400 0.116 0.000 0.817 29 E CB 1.108 30.853 29.700 0.075 0.000 1.080 29 E HN 0.489 nan 8.360 nan 0.000 0.397 30 I N 2.795 123.437 120.570 0.120 0.000 2.465 30 I HA 0.287 4.457 4.170 -0.000 0.000 0.291 30 I C -0.704 175.486 176.117 0.122 0.000 1.014 30 I CA -1.166 60.200 61.300 0.111 0.000 1.093 30 I CB 1.966 39.979 38.000 0.020 0.000 1.267 30 I HN 0.212 nan 8.210 nan 0.000 0.431 31 V N 5.702 125.711 119.914 0.158 0.000 2.334 31 V HA 0.242 4.362 4.120 -0.000 0.000 0.281 31 V C -0.003 176.156 176.094 0.108 0.000 1.016 31 V CA -0.696 61.711 62.300 0.177 0.000 0.832 31 V CB 1.125 33.130 31.823 0.303 0.000 0.999 31 V HN 0.684 nan 8.190 nan 0.000 0.439 32 E N 4.400 124.679 120.200 0.132 0.000 2.289 32 E HA 0.363 4.713 4.350 -0.000 0.000 0.278 32 E C -0.627 176.078 176.600 0.175 0.000 1.032 32 E CA -0.233 56.246 56.400 0.132 0.000 0.854 32 E CB 1.104 30.896 29.700 0.152 0.000 1.046 32 E HN 0.619 nan 8.360 nan 0.000 0.409 33 H N 2.404 121.501 119.070 0.045 0.000 2.894 33 H HA 0.240 4.796 4.556 -0.000 0.000 0.367 33 H C -0.872 174.480 175.328 0.040 0.000 1.144 33 H CA -0.759 55.315 56.048 0.044 0.000 1.180 33 H CB 1.283 31.060 29.762 0.025 0.000 1.758 33 H HN 0.361 nan 8.280 nan 0.000 0.541 34 K N 4.182 124.589 120.400 0.011 0.000 2.414 34 K HA 0.130 4.450 4.320 -0.000 0.000 0.272 34 K C -2.139 174.614 176.600 0.254 0.000 0.993 34 K CA -1.257 55.084 56.287 0.091 0.000 0.964 34 K CB 0.314 32.802 32.500 -0.021 0.000 0.925 34 K HN 0.423 nan 8.250 nan 0.000 0.487 35 P HA 0.088 nan 4.420 nan 0.000 0.274 35 P C -1.238 176.147 177.300 0.142 0.000 1.246 35 P CA -0.250 62.935 63.100 0.142 0.000 0.795 35 P CB 1.070 32.867 31.700 0.161 0.000 1.006 36 A N 0.509 123.396 122.820 0.112 0.000 2.486 36 A HA 0.783 5.103 4.320 -0.000 0.000 0.289 36 A C -0.573 177.102 177.584 0.152 0.000 1.176 36 A CA -0.534 51.568 52.037 0.107 0.000 0.757 36 A CB 1.465 20.503 19.000 0.064 0.000 1.337 36 A HN 0.419 nan 8.150 nan 0.000 0.423 37 V N -3.728 116.267 119.914 0.136 0.000 3.078 37 V HA 1.015 5.135 4.120 -0.000 0.000 0.311 37 V C -0.291 175.891 176.094 0.148 0.000 1.138 37 V CA -0.357 62.063 62.300 0.199 0.000 1.007 37 V CB 1.196 33.121 31.823 0.170 0.000 1.045 37 V HN 2.324 nan 8.190 nan 0.000 0.432 38 A N 1.604 124.540 122.820 0.193 0.000 2.549 38 A HA 0.886 5.206 4.320 -0.000 0.000 0.297 38 A C -1.292 176.375 177.584 0.138 0.000 1.061 38 A CA -0.618 51.501 52.037 0.136 0.000 0.690 38 A CB 2.139 21.229 19.000 0.149 0.000 1.287 38 A HN 1.545 nan 8.150 nan 0.000 0.402 39 V N 2.932 122.882 119.914 0.059 0.000 2.444 39 V HA 0.391 4.511 4.120 -0.000 0.000 0.294 39 V C -0.412 175.661 176.094 -0.035 0.000 1.022 39 V CA -0.197 62.120 62.300 0.028 0.000 0.850 39 V CB 1.401 33.218 31.823 -0.010 0.000 0.992 39 V HN 0.734 nan 8.190 nan 0.000 0.426 40 I N 4.391 124.929 120.570 -0.054 0.000 2.325 40 I HA 0.690 4.860 4.170 -0.000 0.000 0.291 40 I C 0.409 176.501 176.117 -0.042 0.000 1.019 40 I CA -0.034 61.222 61.300 -0.074 0.000 1.302 40 I CB 1.360 39.301 38.000 -0.098 0.000 1.401 40 I HN 0.714 nan 8.210 nan 0.000 0.485 41 A N 7.288 130.072 122.820 -0.060 0.000 2.381 41 A HA 0.777 5.097 4.320 -0.000 0.000 0.299 41 A C -1.428 176.213 177.584 0.095 0.000 1.049 41 A CA -0.440 51.609 52.037 0.020 0.000 0.715 41 A CB 1.499 20.499 19.000 0.001 0.000 1.222 41 A HN 0.584 nan 8.150 nan 0.000 0.428 42 L N 1.808 123.134 121.223 0.172 0.000 2.346 42 L HA 0.867 5.207 4.340 -0.000 0.000 0.274 42 L C -0.157 176.832 176.870 0.198 0.000 1.007 42 L CA -0.274 54.690 54.840 0.206 0.000 0.818 42 L CB 1.660 43.832 42.059 0.190 0.000 1.284 42 L HN 0.794 nan 8.230 nan 0.000 0.424 43 R N 3.305 123.889 120.500 0.141 0.000 2.508 43 R HA 0.303 4.643 4.340 -0.000 0.000 0.283 43 R C -0.842 175.376 176.300 -0.137 0.000 1.120 43 R CA -0.293 55.775 56.100 -0.053 0.000 0.958 43 R CB 1.056 31.209 30.300 -0.244 0.000 1.215 43 R HN 0.815 nan 8.270 nan 0.000 0.427 44 E N 2.422 122.571 120.200 -0.084 0.000 2.440 44 E HA -0.279 4.070 4.350 -0.000 0.000 0.246 44 E C 0.537 177.116 176.600 -0.035 0.000 1.165 44 E CA 0.860 57.214 56.400 -0.076 0.000 0.726 44 E CB -1.117 28.498 29.700 -0.140 0.000 1.271 44 E HN 1.159 nan 8.360 nan 0.000 0.397 45 G N -0.077 108.733 108.800 0.017 0.000 2.205 45 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.261 45 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.261 45 G C 0.252 175.155 174.900 0.006 0.000 0.980 45 G CA 0.605 45.730 45.100 0.041 0.000 0.632 45 G HN 0.293 nan 8.290 nan 0.000 0.533 46 R N -0.269 120.252 120.500 0.035 0.000 2.474 46 R HA 0.686 5.026 4.340 -0.000 0.000 0.295 46 R C 0.232 176.691 176.300 0.265 0.000 0.980 46 R CA -0.678 55.510 56.100 0.145 0.000 0.934 46 R CB 1.454 31.875 30.300 0.202 0.000 1.101 46 R HN 0.342 nan 8.270 nan 0.000 0.469 47 M N 2.764 122.451 119.600 0.145 0.000 2.367 47 M HA 0.237 4.717 4.480 -0.000 0.000 0.339 47 M C -0.860 175.274 176.300 -0.277 0.000 1.177 47 M CA -0.946 54.275 55.300 -0.133 0.000 1.068 47 M CB 1.017 33.294 32.600 -0.537 0.000 1.602 47 M HN 0.426 nan 8.290 nan 0.000 0.457 48 L N 5.516 126.397 121.223 -0.570 0.000 2.334 48 L HA 0.425 4.764 4.340 -0.000 0.000 0.286 48 L C -1.832 174.630 176.870 -0.680 0.000 1.108 48 L CA 0.535 54.798 54.840 -0.961 0.000 0.875 48 L CB -0.767 40.647 42.059 -1.074 0.000 1.246 48 L HN 0.565 nan 8.230 nan 0.000 0.439 49 F N 3.950 123.741 119.950 -0.266 0.000 2.450 49 F HA 0.736 5.263 4.527 -0.001 0.000 0.328 49 F C 0.363 176.075 175.800 -0.146 0.000 1.068 49 F CA -0.507 57.419 58.000 -0.122 0.000 1.007 49 F CB 1.721 40.707 39.000 -0.022 0.000 1.251 49 F HN 0.296 nan 8.300 nan 0.000 0.492 50 V N -0.523 119.477 119.914 0.142 0.000 3.007 50 V HA 0.763 4.883 4.120 -0.000 0.000 0.311 50 V C -0.988 175.153 176.094 0.077 0.000 1.120 50 V CA -1.083 61.249 62.300 0.054 0.000 0.980 50 V CB 2.229 34.058 31.823 0.009 0.000 1.033 50 V HN 0.822 nan 8.190 nan 0.000 0.429 51 R N 2.086 122.614 120.500 0.046 0.000 2.725 51 R HA 0.790 5.130 4.340 -0.000 0.000 0.277 51 R C -1.377 174.942 176.300 0.032 0.000 0.987 51 R CA -0.681 55.443 56.100 0.040 0.000 0.901 51 R CB 2.541 32.855 30.300 0.023 0.000 1.207 51 R HN 1.040 nan 8.270 nan 0.000 0.463 52 Q N 1.392 121.213 119.800 0.034 0.000 2.578 52 Q HA 0.328 4.667 4.340 -0.000 0.000 0.284 52 Q C -1.335 174.684 176.000 0.032 0.000 0.960 52 Q CA -1.112 54.710 55.803 0.031 0.000 0.809 52 Q CB 1.572 30.331 28.738 0.035 0.000 1.462 52 Q HN 0.360 nan 8.270 nan 0.000 0.392 53 M N 2.129 121.746 119.600 0.028 0.000 2.252 53 M HA 0.217 4.696 4.480 -0.000 0.000 0.348 53 M C -1.034 175.287 176.300 0.036 0.000 1.334 53 M CA 0.494 55.810 55.300 0.028 0.000 1.071 53 M CB 0.169 32.784 32.600 0.024 0.000 1.763 53 M HN 0.566 nan 8.290 nan 0.000 0.452 54 R N 7.476 127.998 120.500 0.038 0.000 2.363 54 R HA 0.316 4.655 4.340 -0.000 0.000 0.297 54 R C -2.019 174.306 176.300 0.042 0.000 1.208 54 R CA -1.705 54.423 56.100 0.046 0.000 1.121 54 R CB 0.489 30.822 30.300 0.054 0.000 1.124 54 R HN 0.522 nan 8.270 nan 0.000 0.561 55 P HA -0.202 nan 4.420 nan 0.000 0.217 55 P C 1.013 178.335 177.300 0.037 0.000 1.148 55 P CA 1.198 64.318 63.100 0.035 0.000 0.828 55 P CB 0.394 32.115 31.700 0.034 0.000 0.783 56 A N 0.103 122.952 122.820 0.048 0.000 2.019 56 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 56 A C 2.227 179.837 177.584 0.043 0.000 1.164 56 A CA 2.163 54.230 52.037 0.050 0.000 0.644 56 A CB -1.235 17.808 19.000 0.071 0.000 0.805 56 A HN 0.263 nan 8.150 nan 0.000 0.449 57 V N -5.121 114.819 119.914 0.043 0.000 3.645 57 V HA 0.553 4.673 4.120 -0.000 0.000 0.275 57 V C 1.427 177.538 176.094 0.028 0.000 1.356 57 V CA 0.815 63.138 62.300 0.038 0.000 1.051 57 V CB -0.537 31.314 31.823 0.047 0.000 0.828 57 V HN 1.450 nan 8.190 nan 0.000 0.441 58 G N 1.210 110.026 108.800 0.026 0.000 2.143 58 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.249 58 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.249 58 G C -0.255 174.655 174.900 0.016 0.000 0.981 58 G CA 0.868 45.979 45.100 0.018 0.000 0.665 58 G HN 1.507 nan 8.290 nan 0.000 0.528 59 L N -4.681 116.553 121.223 0.020 0.000 2.801 59 L HA 0.991 5.331 4.340 -0.000 0.000 0.264 59 L C -0.206 176.676 176.870 0.020 0.000 1.086 59 L CA -1.193 53.656 54.840 0.014 0.000 0.920 59 L CB 0.982 43.046 42.059 0.008 0.000 1.529 59 L HN 1.138 nan 8.230 nan 0.000 0.399 60 A N 1.116 123.944 122.820 0.012 0.000 2.394 60 A HA 0.832 5.152 4.320 -0.000 0.000 0.333 60 A C -2.444 175.145 177.584 0.010 0.000 1.397 60 A CA -1.303 50.743 52.037 0.016 0.000 0.884 60 A CB -0.576 18.431 19.000 0.012 0.000 1.147 60 A HN 0.621 nan 8.150 nan 0.000 0.505 61 P HA 0.242 nan 4.420 nan 0.000 0.274 61 P C -0.517 176.801 177.300 0.030 0.000 1.256 61 P CA -0.473 62.641 63.100 0.024 0.000 0.795 61 P CB 0.935 32.675 31.700 0.067 0.000 1.038 62 L N 1.422 122.649 121.223 0.005 0.000 2.315 62 L HA 0.222 4.562 4.340 -0.000 0.000 0.283 62 L C 0.455 177.460 176.870 0.224 0.000 1.089 62 L CA 0.587 55.445 54.840 0.029 0.000 0.833 62 L CB -0.424 41.521 42.059 -0.190 0.000 1.170 62 L HN 0.370 nan 8.230 nan 0.000 0.442 63 E N 4.756 125.101 120.200 0.243 0.000 2.428 63 E HA 0.621 4.971 4.350 -0.000 0.000 0.259 63 E C -0.993 175.784 176.600 0.294 0.000 0.930 63 E CA -0.986 55.566 56.400 0.254 0.000 0.823 63 E CB 2.101 31.895 29.700 0.157 0.000 1.403 63 E HN 0.574 nan 8.360 nan 0.000 0.415 64 I N -2.864 117.807 120.570 0.167 0.000 2.957 64 I HA 0.542 4.712 4.170 -0.000 0.000 0.310 64 I C -2.676 173.452 176.117 0.019 0.000 1.063 64 I CA -3.123 58.202 61.300 0.042 0.000 1.033 64 I CB 1.567 39.549 38.000 -0.030 0.000 1.230 64 I HN 0.099 nan 8.210 nan 0.000 0.447 65 P HA 0.165 nan 4.420 nan 0.000 0.260 65 P C -0.802 176.505 177.300 0.011 0.000 1.172 65 P CA 0.520 63.604 63.100 -0.027 0.000 0.760 65 P CB 0.410 32.069 31.700 -0.068 0.000 0.773 66 A N 2.761 125.598 122.820 0.028 0.000 2.586 66 A HA 0.906 5.225 4.320 -0.000 0.000 0.290 66 A C -0.532 177.080 177.584 0.047 0.000 1.086 66 A CA -0.026 52.041 52.037 0.049 0.000 0.665 66 A CB 1.587 20.633 19.000 0.076 0.000 1.279 66 A HN 0.669 nan 8.150 nan 0.000 0.423 67 G N -1.102 107.732 108.800 0.057 0.000 2.322 67 G HA2 0.592 4.552 3.960 -0.000 0.000 0.295 67 G HA3 0.592 4.552 3.960 -0.000 0.000 0.295 67 G C -1.956 172.985 174.900 0.068 0.000 1.369 67 G CA -0.740 44.394 45.100 0.057 0.000 0.821 67 G HN 0.909 nan 8.290 nan 0.000 0.536 68 L N 0.323 121.585 121.223 0.066 0.000 2.439 68 L HA 0.524 4.863 4.340 -0.000 0.000 0.261 68 L C 0.801 177.693 176.870 0.037 0.000 1.153 68 L CA -0.363 54.518 54.840 0.068 0.000 0.808 68 L CB 1.004 43.092 42.059 0.049 0.000 1.126 68 L HN 0.419 nan 8.230 nan 0.000 0.460 69 I N 2.379 122.972 120.570 0.039 0.000 2.325 69 I HA 0.169 4.338 4.170 -0.000 0.000 0.291 69 I C 0.342 176.458 176.117 -0.002 0.000 1.019 69 I CA -0.627 60.679 61.300 0.010 0.000 1.302 69 I CB 0.653 38.659 38.000 0.011 0.000 1.401 69 I HN 0.510 nan 8.210 nan 0.000 0.485 70 E N 7.989 128.180 120.200 -0.015 0.000 2.345 70 E HA 0.312 4.662 4.350 -0.000 0.000 0.259 70 E C -2.197 174.389 176.600 -0.022 0.000 1.117 70 E CA -1.856 54.533 56.400 -0.018 0.000 0.913 70 E CB 0.277 29.965 29.700 -0.021 0.000 1.057 70 E HN 0.323 nan 8.360 nan 0.000 0.432 71 P HA -0.018 nan 4.420 nan 0.000 0.265 71 P C 0.645 177.929 177.300 -0.027 0.000 1.193 71 P CA 0.753 63.839 63.100 -0.023 0.000 0.765 71 P CB 0.509 32.196 31.700 -0.023 0.000 0.823 72 G N 2.110 110.893 108.800 -0.028 0.000 2.234 72 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.235 72 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.235 72 G C 0.008 174.884 174.900 -0.039 0.000 0.997 72 G CA -0.202 44.880 45.100 -0.031 0.000 0.623 72 G HN 0.586 nan 8.290 nan 0.000 0.514 73 E N 1.485 121.660 120.200 -0.042 0.000 2.242 73 E HA 0.487 4.837 4.350 -0.000 0.000 0.275 73 E C -0.351 176.209 176.600 -0.067 0.000 1.002 73 E CA -0.190 56.177 56.400 -0.055 0.000 0.841 73 E CB 0.975 30.642 29.700 -0.055 0.000 1.109 73 E HN 0.511 nan 8.360 nan 0.000 0.394 74 D N 1.564 121.915 120.400 -0.083 0.000 2.440 74 D HA 0.193 4.833 4.640 -0.000 0.000 0.258 74 D C -2.166 174.059 176.300 -0.124 0.000 1.092 74 D CA -2.027 51.911 54.000 -0.105 0.000 1.016 74 D CB 0.484 41.225 40.800 -0.098 0.000 1.141 74 D HN -0.017 nan 8.370 nan 0.000 0.552 75 P HA -0.140 nan 4.420 nan 0.000 0.216 75 P C 1.557 178.744 177.300 -0.189 0.000 1.153 75 P CA 0.729 63.771 63.100 -0.096 0.000 0.858 75 P CB 0.059 31.681 31.700 -0.130 0.000 0.789 76 L N 0.285 121.402 121.223 -0.177 0.000 2.042 76 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 76 L C 1.974 178.619 176.870 -0.375 0.000 1.076 76 L CA 1.968 56.540 54.840 -0.446 0.000 0.749 76 L CB -1.316 40.662 42.059 -0.135 0.000 0.893 76 L HN -0.043 nan 8.230 nan 0.000 0.432 77 E N -0.425 119.647 120.200 -0.213 0.000 2.106 77 E HA -0.170 4.179 4.350 -0.000 0.000 0.192 77 E C 2.182 178.685 176.600 -0.162 0.000 0.984 77 E CA 1.076 57.381 56.400 -0.159 0.000 0.806 77 E CB -0.351 29.285 29.700 -0.106 0.000 0.750 77 E HN 0.658 nan 8.360 nan 0.000 0.458 78 A N 1.492 124.215 122.820 -0.161 0.000 1.930 78 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 78 A C 2.386 179.875 177.584 -0.158 0.000 1.175 78 A CA 1.544 53.508 52.037 -0.122 0.000 0.627 78 A CB -0.584 18.369 19.000 -0.078 0.000 0.815 78 A HN 0.286 nan 8.150 nan 0.000 0.443 79 A N -0.074 122.570 122.820 -0.294 0.000 1.902 79 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 79 A C 2.274 179.714 177.584 -0.240 0.000 1.181 79 A CA 1.702 53.536 52.037 -0.338 0.000 0.623 79 A CB -0.543 17.971 19.000 -0.810 0.000 0.818 79 A HN 0.562 nan 8.150 nan 0.000 0.443 80 R N -0.287 120.067 120.500 -0.244 0.000 2.083 80 R HA -0.178 4.162 4.340 -0.000 0.000 0.237 80 R C 2.417 178.656 176.300 -0.101 0.000 1.137 80 R CA 1.849 57.857 56.100 -0.154 0.000 0.951 80 R CB -0.368 29.851 30.300 -0.136 0.000 0.851 80 R HN 0.556 nan 8.270 nan 0.000 0.434 81 R N 0.001 120.444 120.500 -0.096 0.000 2.066 81 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 81 R C 2.353 178.623 176.300 -0.049 0.000 1.131 81 R CA 1.626 57.688 56.100 -0.062 0.000 0.955 81 R CB -0.076 30.190 30.300 -0.056 0.000 0.851 81 R HN 0.290 nan 8.270 nan 0.000 0.432 82 Q N 0.611 120.378 119.800 -0.055 0.000 2.096 82 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 82 Q C 2.154 178.131 176.000 -0.038 0.000 0.982 82 Q CA 1.166 56.948 55.803 -0.036 0.000 0.850 82 Q CB -0.435 28.287 28.738 -0.027 0.000 0.901 82 Q HN 0.297 nan 8.270 nan 0.000 0.422 83 L N 0.629 121.820 121.223 -0.054 0.000 2.017 83 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 83 L C 2.143 178.993 176.870 -0.034 0.000 1.073 83 L CA 2.183 56.992 54.840 -0.051 0.000 0.745 83 L CB -0.846 41.178 42.059 -0.058 0.000 0.894 83 L HN 0.141 nan 8.230 nan 0.000 0.432 84 A N -0.957 121.845 122.820 -0.030 0.000 1.898 84 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 84 A C 2.156 179.738 177.584 -0.004 0.000 1.181 84 A CA 1.695 53.725 52.037 -0.013 0.000 0.620 84 A CB -0.582 18.409 19.000 -0.015 0.000 0.819 84 A HN 0.609 nan 8.150 nan 0.000 0.442 85 E N -0.359 119.836 120.200 -0.009 0.000 2.152 85 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 85 E C 1.831 178.433 176.600 0.003 0.000 0.983 85 E CA 1.178 57.579 56.400 0.001 0.000 0.818 85 E CB -0.111 29.587 29.700 -0.003 0.000 0.758 85 E HN 0.724 nan 8.360 nan 0.000 0.467 86 E N -0.274 119.922 120.200 -0.007 0.000 2.250 86 E HA -0.051 4.299 4.350 -0.000 0.000 0.192 86 E C 1.754 178.342 176.600 -0.019 0.000 0.986 86 E CA 1.406 57.800 56.400 -0.011 0.000 0.849 86 E CB 0.395 30.084 29.700 -0.018 0.000 0.797 86 E HN 0.239 nan 8.360 nan 0.000 0.482 87 T N -4.294 110.246 114.554 -0.023 0.000 2.986 87 T HA 0.293 4.643 4.350 -0.000 0.000 0.264 87 T C 1.407 176.116 174.700 0.014 0.000 0.964 87 T CA 0.411 62.496 62.100 -0.024 0.000 0.895 87 T CB 1.008 69.833 68.868 -0.072 0.000 1.163 87 T HN 0.184 nan 8.240 nan 0.000 0.517 88 G N 1.628 110.439 108.800 0.018 0.000 2.143 88 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.248 88 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.248 88 G C -0.158 174.766 174.900 0.039 0.000 0.991 88 G CA 0.524 45.645 45.100 0.035 0.000 0.689 88 G HN 0.680 nan 8.290 nan 0.000 0.522 89 L N 0.159 121.401 121.223 0.031 0.000 2.313 89 L HA 0.860 5.199 4.340 -0.000 0.000 0.268 89 L C 0.601 177.482 176.870 0.019 0.000 1.010 89 L CA -0.445 54.419 54.840 0.041 0.000 0.814 89 L CB 2.201 44.301 42.059 0.069 0.000 1.304 89 L HN 0.431 nan 8.230 nan 0.000 0.441 90 S N -0.504 115.209 115.700 0.023 0.000 2.595 90 S HA 0.977 5.446 4.470 -0.000 0.000 0.281 90 S C -0.634 173.975 174.600 0.015 0.000 1.117 90 S CA -0.324 57.879 58.200 0.005 0.000 0.873 90 S CB 2.443 65.644 63.200 0.001 0.000 1.108 90 S HN 0.986 nan 8.310 nan 0.000 0.477 91 G N 0.219 109.021 108.800 0.003 0.000 2.548 91 G HA2 0.513 4.473 3.960 -0.000 0.000 0.301 91 G HA3 0.513 4.473 3.960 -0.000 0.000 0.301 91 G C -2.247 172.656 174.900 0.005 0.000 1.349 91 G CA -0.794 44.314 45.100 0.014 0.000 0.792 91 G HN 0.647 nan 8.290 nan 0.000 0.481 92 D N 1.232 121.641 120.400 0.015 0.000 2.316 92 D HA 0.354 4.994 4.640 -0.000 0.000 0.245 92 D C 0.166 176.481 176.300 0.025 0.000 1.171 92 D CA 0.282 54.291 54.000 0.016 0.000 0.856 92 D CB 1.650 42.462 40.800 0.021 0.000 1.090 92 D HN 0.165 nan 8.370 nan 0.000 0.476 93 L N 1.827 123.065 121.223 0.025 0.000 2.325 93 L HA 0.414 4.754 4.340 -0.000 0.000 0.279 93 L C 0.515 177.469 176.870 0.140 0.000 1.054 93 L CA -0.364 54.517 54.840 0.068 0.000 0.804 93 L CB 1.429 43.485 42.059 -0.004 0.000 1.200 93 L HN 0.137 nan 8.230 nan 0.000 0.436 94 T N 0.923 115.583 114.554 0.177 0.000 2.879 94 T HA 0.241 4.590 4.350 -0.000 0.000 0.290 94 T C -0.852 173.890 174.700 0.070 0.000 0.993 94 T CA -0.449 61.726 62.100 0.124 0.000 0.975 94 T CB 1.017 69.892 68.868 0.013 0.000 0.981 94 T HN 0.279 nan 8.240 nan 0.000 0.439 95 Y N 3.810 124.032 120.300 -0.129 0.000 2.526 95 Y HA 0.290 4.839 4.550 -0.001 0.000 0.330 95 Y C 0.342 175.925 175.900 -0.528 0.000 1.156 95 Y CA -0.280 57.453 58.100 -0.611 0.000 1.419 95 Y CB 0.261 38.433 38.460 -0.479 0.000 1.250 95 Y HN 0.656 nan 8.280 nan 0.000 0.540 96 L N 5.690 126.032 121.223 -1.468 0.000 2.488 96 L HA 0.302 4.642 4.340 -0.000 0.000 0.186 96 L C -0.523 175.485 176.870 -1.438 0.000 1.124 96 L CA 0.163 54.146 54.840 -1.428 0.000 0.838 96 L CB 0.049 40.956 42.059 -1.920 0.000 1.107 96 L HN 0.679 nan 8.230 nan 0.000 0.494 97 F N -2.740 116.541 119.950 -1.114 0.000 2.978 97 F HA 0.547 5.073 4.527 -0.000 0.000 0.324 97 F C -0.786 174.784 175.800 -0.382 0.000 1.157 97 F CA -1.122 56.494 58.000 -0.640 0.000 0.879 97 F CB 1.067 39.902 39.000 -0.276 0.000 1.364 97 F HN -0.157 nan 8.300 nan 0.000 0.465 98 S N -0.076 115.737 115.700 0.188 0.000 2.627 98 S HA 0.908 5.378 4.470 -0.000 0.000 0.283 98 S C -1.695 172.905 174.600 -0.001 0.000 1.127 98 S CA -0.691 57.504 58.200 -0.008 0.000 0.863 98 S CB 2.495 65.552 63.200 -0.238 0.000 1.121 98 S HN 1.642 nan 8.310 nan 0.000 0.479 99 Y N -1.855 118.279 120.300 -0.276 0.000 2.592 99 Y HA 0.753 5.303 4.550 -0.000 0.000 0.334 99 Y C -1.964 173.736 175.900 -0.333 0.000 1.136 99 Y CA -1.918 56.035 58.100 -0.245 0.000 1.042 99 Y CB 0.454 38.839 38.460 -0.125 0.000 1.325 99 Y HN 0.587 nan 8.280 nan 0.000 0.457 100 F N 2.918 122.874 119.950 0.011 0.000 2.424 100 F HA 0.338 4.864 4.527 -0.001 0.000 0.356 100 F C 1.565 177.403 175.800 0.063 0.000 1.110 100 F CA -0.347 57.613 58.000 -0.066 0.000 1.161 100 F CB 1.798 40.770 39.000 -0.046 0.000 1.115 100 F HN 0.668 nan 8.300 nan 0.000 0.507 101 V N 0.368 120.359 119.914 0.127 0.000 2.392 101 V HA -0.143 3.976 4.120 -0.000 0.000 0.249 101 V C 0.748 176.934 176.094 0.154 0.000 1.059 101 V CA 1.932 64.348 62.300 0.194 0.000 1.051 101 V CB -0.288 31.565 31.823 0.051 0.000 0.658 101 V HN 0.696 nan 8.190 nan 0.000 0.455 102 S N 0.689 116.428 115.700 0.065 0.000 2.769 102 S HA 0.375 4.844 4.470 -0.000 0.000 0.150 102 S C -1.714 172.860 174.600 -0.045 0.000 1.034 102 S CA -0.133 58.104 58.200 0.061 0.000 1.096 102 S CB 1.177 64.469 63.200 0.153 0.000 1.567 102 S HN 0.447 nan 8.310 nan 0.000 0.435 103 P HA -0.000 nan 4.420 nan 0.000 0.226 103 P C 1.436 178.702 177.300 -0.057 0.000 1.146 103 P CA 0.971 64.005 63.100 -0.110 0.000 0.773 103 P CB -0.275 31.344 31.700 -0.135 0.000 0.772 104 G N -0.844 107.994 108.800 0.063 0.000 2.598 104 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.215 104 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.215 104 G C 0.946 176.002 174.900 0.259 0.000 1.131 104 G CA 0.531 45.722 45.100 0.152 0.000 0.785 104 G HN 0.469 nan 8.290 nan 0.000 0.539 105 F N -2.084 117.888 119.950 0.037 0.000 2.959 105 F HA 0.422 4.949 4.527 -0.001 0.000 0.393 105 F C -0.199 175.626 175.800 0.041 0.000 0.957 105 F CA 0.153 58.182 58.000 0.048 0.000 1.049 105 F CB 0.699 39.731 39.000 0.052 0.000 1.189 105 F HN -0.041 nan 8.300 nan 0.000 0.563 106 T N 1.001 115.094 114.554 -0.768 0.000 2.906 106 T HA 0.349 4.699 4.350 -0.000 0.000 0.295 106 T C -0.441 174.091 174.700 -0.281 0.000 1.075 106 T CA 0.069 61.813 62.100 -0.593 0.000 1.005 106 T CB 1.588 69.898 68.868 -0.930 0.000 1.136 106 T HN 0.304 nan 8.240 nan 0.000 0.498 107 D N 1.375 121.705 120.400 -0.116 0.000 2.342 107 D HA 0.079 4.718 4.640 -0.000 0.000 0.221 107 D C 0.466 176.851 176.300 0.143 0.000 1.101 107 D CA -0.248 53.761 54.000 0.015 0.000 0.837 107 D CB -0.110 40.711 40.800 0.036 0.000 0.938 107 D HN 0.673 nan 8.370 nan 0.000 0.508 108 E N 1.324 121.531 120.200 0.012 0.000 2.493 108 E HA -0.026 4.324 4.350 -0.000 0.000 0.255 108 E C -0.464 176.108 176.600 -0.046 0.000 0.999 108 E CA 0.035 56.408 56.400 -0.044 0.000 0.934 108 E CB 0.478 29.974 29.700 -0.338 0.000 0.940 108 E HN 0.065 nan 8.360 nan 0.000 0.473 109 K N 3.201 123.515 120.400 -0.143 0.000 2.292 109 K HA 0.297 4.617 4.320 -0.000 0.000 0.257 109 K C -1.389 174.908 176.600 -0.505 0.000 0.940 109 K CA -0.586 55.403 56.287 -0.497 0.000 0.811 109 K CB 1.711 33.836 32.500 -0.625 0.000 1.120 109 K HN 0.379 nan 8.250 nan 0.000 0.428 110 T N 3.347 117.434 114.554 -0.779 0.000 2.779 110 T HA 0.284 4.634 4.350 -0.000 0.000 0.280 110 T C -1.177 173.189 174.700 -0.556 0.000 0.987 110 T CA -0.606 61.119 62.100 -0.624 0.000 0.966 110 T CB 0.495 68.839 68.868 -0.872 0.000 0.933 110 T HN 0.506 nan 8.240 nan 0.000 0.442 111 H N 0.911 119.944 119.070 -0.062 0.000 2.519 111 H HA 0.528 5.084 4.556 -0.001 0.000 0.316 111 H C -0.264 175.114 175.328 0.084 0.000 1.065 111 H CA -0.520 55.574 56.048 0.076 0.000 1.264 111 H CB 0.708 30.602 29.762 0.221 0.000 1.413 111 H HN 0.286 nan 8.280 nan 0.000 0.465 112 V N 4.914 124.803 119.914 -0.042 0.000 2.427 112 V HA 0.306 4.425 4.120 -0.000 0.000 0.286 112 V C -0.393 175.371 176.094 -0.550 0.000 1.034 112 V CA -0.519 61.699 62.300 -0.136 0.000 0.893 112 V CB 0.323 32.100 31.823 -0.078 0.000 0.982 112 V HN 0.527 nan 8.190 nan 0.000 0.452 113 F N 3.767 123.584 119.950 -0.222 0.000 2.579 113 F HA 0.702 5.229 4.527 0.000 0.000 0.324 113 F C -0.265 175.373 175.800 -0.272 0.000 1.058 113 F CA -0.958 56.902 58.000 -0.234 0.000 0.944 113 F CB 1.860 40.809 39.000 -0.085 0.000 1.245 113 F HN 0.305 nan 8.300 nan 0.000 0.477 114 L N 2.157 123.335 121.223 -0.074 0.000 2.317 114 L HA 0.863 5.203 4.340 -0.000 0.000 0.281 114 L C -0.761 176.120 176.870 0.018 0.000 1.024 114 L CA -0.463 54.322 54.840 -0.090 0.000 0.810 114 L CB 1.171 43.149 42.059 -0.135 0.000 1.240 114 L HN 0.665 nan 8.230 nan 0.000 0.427 115 A N 4.642 127.476 122.820 0.023 0.000 2.318 115 A HA 0.784 5.104 4.320 -0.000 0.000 0.317 115 A C -0.667 176.948 177.584 0.052 0.000 1.159 115 A CA -0.511 51.547 52.037 0.034 0.000 0.799 115 A CB 0.638 19.650 19.000 0.020 0.000 1.194 115 A HN 0.802 nan 8.150 nan 0.000 0.479 116 E N 1.243 121.472 120.200 0.049 0.000 2.359 116 E HA 0.413 4.763 4.350 -0.000 0.000 0.266 116 E C -0.757 175.872 176.600 0.047 0.000 0.920 116 E CA -1.253 55.180 56.400 0.055 0.000 0.788 116 E CB 1.064 30.793 29.700 0.049 0.000 1.279 116 E HN 0.652 nan 8.360 nan 0.000 0.438 117 N N 1.046 119.773 118.700 0.046 0.000 2.714 117 N HA -0.196 4.544 4.740 -0.000 0.000 0.253 117 N C -0.773 174.762 175.510 0.041 0.000 1.024 117 N CA 0.615 53.687 53.050 0.036 0.000 0.726 117 N CB -1.414 37.089 38.487 0.026 0.000 0.908 117 N HN 0.447 nan 8.380 nan 0.000 0.542 118 L N 0.140 121.399 121.223 0.060 0.000 2.485 118 L HA 0.104 4.444 4.340 -0.000 0.000 0.275 118 L C 1.134 178.039 176.870 0.058 0.000 1.207 118 L CA 0.534 55.419 54.840 0.075 0.000 0.855 118 L CB 0.350 42.492 42.059 0.138 0.000 1.114 118 L HN 0.272 nan 8.230 nan 0.000 0.485 119 K N 1.530 121.962 120.400 0.054 0.000 2.527 119 K HA 0.430 4.749 4.320 -0.000 0.000 0.260 119 K C -1.250 175.379 176.600 0.048 0.000 0.937 119 K CA -0.943 55.370 56.287 0.043 0.000 0.826 119 K CB 2.023 34.540 32.500 0.028 0.000 1.359 119 K HN 0.407 nan 8.250 nan 0.000 0.434 120 E N 1.905 122.133 120.200 0.048 0.000 2.259 120 E HA 0.080 4.430 4.350 -0.000 0.000 0.281 120 E C 0.457 177.080 176.600 0.038 0.000 1.037 120 E CA -0.574 55.856 56.400 0.050 0.000 0.854 120 E CB 1.058 30.789 29.700 0.052 0.000 1.051 120 E HN 0.563 nan 8.360 nan 0.000 0.409 121 V N 1.164 121.100 119.914 0.036 0.000 3.621 121 V HA 0.221 4.341 4.120 -0.000 0.000 0.263 121 V C -0.008 176.108 176.094 0.038 0.000 1.272 121 V CA 0.255 62.573 62.300 0.029 0.000 1.080 121 V CB -0.474 31.360 31.823 0.018 0.000 0.816 121 V HN 0.674 nan 8.190 nan 0.000 0.451 122 E N -0.050 120.180 120.200 0.051 0.000 2.311 122 E HA 0.717 5.066 4.350 -0.000 0.000 0.281 122 E C 0.271 176.929 176.600 0.096 0.000 0.905 122 E CA -0.145 56.301 56.400 0.078 0.000 0.778 122 E CB 1.959 31.701 29.700 0.070 0.000 1.240 122 E HN 0.008 nan 8.360 nan 0.000 0.410 123 A N 2.484 125.388 122.820 0.140 0.000 2.014 123 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 123 A C 0.287 177.857 177.584 -0.022 0.000 1.163 123 A CA 0.865 52.939 52.037 0.062 0.000 0.652 123 A CB -0.590 18.437 19.000 0.046 0.000 0.808 123 A HN 0.616 nan 8.150 nan 0.000 0.449 124 H N 0.189 119.268 119.070 0.015 0.000 2.741 124 H HA 0.426 4.982 4.556 0.001 0.000 0.261 124 H C -2.414 172.921 175.328 0.011 0.000 1.365 124 H CA -2.318 53.738 56.048 0.014 0.000 1.266 124 H CB -0.253 29.515 29.762 0.010 0.000 1.485 124 H HN 0.254 nan 8.280 nan 0.000 0.529 131 I N 1.949 122.530 120.570 0.019 0.000 2.336 131 I HA 0.415 4.584 4.170 -0.000 0.000 0.292 131 I C 0.033 176.158 176.117 0.012 0.000 0.991 131 I CA -0.342 60.968 61.300 0.016 0.000 1.227 131 I CB 1.631 39.638 38.000 0.011 0.000 1.366 131 I HN 0.403 nan 8.210 nan 0.000 0.466 132 E N 6.012 126.221 120.200 0.013 0.000 2.146 132 E HA 0.398 4.747 4.350 -0.000 0.000 0.282 132 E C -1.299 175.303 176.600 0.003 0.000 0.989 132 E CA -0.602 55.806 56.400 0.013 0.000 0.799 132 E CB 1.269 30.980 29.700 0.018 0.000 1.088 132 E HN 0.362 nan 8.360 nan 0.000 0.397 133 V N 5.245 125.155 119.914 -0.007 0.000 2.432 133 V HA 0.128 4.247 4.120 -0.000 0.000 0.271 133 V C -0.161 175.921 176.094 -0.020 0.000 1.046 133 V CA -0.364 61.903 62.300 -0.057 0.000 0.945 133 V CB 1.332 33.114 31.823 -0.069 0.000 0.992 133 V HN 0.495 nan 8.190 nan 0.000 0.471 134 V N 5.287 125.183 119.914 -0.031 0.000 2.327 134 V HA 0.299 4.419 4.120 -0.000 0.000 0.272 134 V C -0.574 175.608 176.094 0.147 0.000 1.019 134 V CA -0.843 61.506 62.300 0.081 0.000 0.814 134 V CB 0.735 32.622 31.823 0.107 0.000 1.040 134 V HN 0.885 nan 8.190 nan 0.000 0.440 135 W N 5.289 126.668 121.300 0.132 0.000 2.304 135 W HA 0.631 5.291 4.660 -0.001 0.000 0.313 135 W C 0.179 176.797 176.519 0.165 0.000 1.323 135 W CA -0.028 57.392 57.345 0.124 0.000 1.223 135 W CB 0.875 30.370 29.460 0.059 0.000 1.237 135 W HN 0.409 nan 8.180 nan 0.000 0.535 136 M N 3.529 123.433 119.600 0.507 0.000 2.365 136 M HA 0.370 4.850 4.480 -0.000 0.000 0.288 136 M C -0.626 175.880 176.300 0.344 0.000 1.152 136 M CA -0.787 54.735 55.300 0.370 0.000 0.948 136 M CB 1.530 34.302 32.600 0.287 0.000 1.729 136 M HN 0.402 nan 8.290 nan 0.000 0.487 137 R N 4.013 124.623 120.500 0.184 0.000 2.522 137 R HA 0.110 4.450 4.340 -0.000 0.000 0.284 137 R C -1.995 174.371 176.300 0.110 0.000 1.032 137 R CA -1.028 55.120 56.100 0.079 0.000 1.049 137 R CB 0.098 30.428 30.300 0.050 0.000 0.956 137 R HN 0.398 nan 8.270 nan 0.000 0.422 138 P HA -0.168 nan 4.420 nan 0.000 0.218 138 P C 0.310 177.758 177.300 0.248 0.000 1.148 138 P CA 1.202 64.358 63.100 0.092 0.000 0.822 138 P CB 0.318 31.788 31.700 -0.382 0.000 0.784 139 E N -0.574 119.731 120.200 0.176 0.000 2.110 139 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 139 E C 1.986 178.704 176.600 0.197 0.000 0.988 139 E CA 1.072 57.644 56.400 0.286 0.000 0.804 139 E CB -0.567 29.266 29.700 0.221 0.000 0.745 139 E HN 0.251 nan 8.360 nan 0.000 0.458 140 E N 0.403 120.685 120.200 0.136 0.000 2.072 140 E HA -0.052 4.298 4.350 -0.000 0.000 0.190 140 E C 1.865 178.505 176.600 0.067 0.000 0.982 140 E CA 1.197 57.650 56.400 0.089 0.000 0.803 140 E CB -0.292 29.449 29.700 0.069 0.000 0.755 140 E HN 0.222 nan 8.360 nan 0.000 0.453 141 A N 0.543 123.410 122.820 0.078 0.000 1.908 141 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 141 A C 2.183 179.846 177.584 0.131 0.000 1.181 141 A CA 1.587 53.619 52.037 -0.007 0.000 0.627 141 A CB -0.833 18.121 19.000 -0.076 0.000 0.818 141 A HN 0.384 nan 8.150 nan 0.000 0.445 142 L N 0.032 121.426 121.223 0.285 0.000 2.017 142 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 142 L C 2.278 179.262 176.870 0.190 0.000 1.073 142 L CA 2.695 57.725 54.840 0.317 0.000 0.745 142 L CB -0.691 41.512 42.059 0.239 0.000 0.894 142 L HN 0.609 nan 8.230 nan 0.000 0.432 143 E N -0.673 119.602 120.200 0.124 0.000 2.051 143 E HA -0.254 4.096 4.350 -0.000 0.000 0.192 143 E C 2.324 178.939 176.600 0.024 0.000 0.991 143 E CA 1.209 57.650 56.400 0.069 0.000 0.799 143 E CB -0.083 29.652 29.700 0.059 0.000 0.748 143 E HN 0.463 nan 8.360 nan 0.000 0.449 144 R N -0.453 120.046 120.500 -0.002 0.000 2.096 144 R HA -0.159 4.180 4.340 -0.000 0.000 0.235 144 R C 2.626 178.872 176.300 -0.090 0.000 1.127 144 R CA 1.454 57.519 56.100 -0.057 0.000 0.968 144 R CB -0.549 29.695 30.300 -0.093 0.000 0.861 144 R HN 0.439 nan 8.270 nan 0.000 0.440 145 H N 1.244 120.198 119.070 -0.193 0.000 2.357 145 H HA -0.072 4.484 4.556 -0.001 0.000 0.301 145 H C 1.655 176.932 175.328 -0.086 0.000 1.082 145 H CA 1.500 57.406 56.048 -0.237 0.000 1.342 145 H CB 0.299 29.849 29.762 -0.354 0.000 1.389 145 H HN 0.276 nan 8.280 nan 0.000 0.511 146 Q N 0.229 119.995 119.800 -0.056 0.000 2.226 146 Q HA -0.102 4.238 4.340 -0.000 0.000 0.204 146 Q C 2.097 178.027 176.000 -0.116 0.000 0.975 146 Q CA 0.991 56.747 55.803 -0.079 0.000 0.866 146 Q CB 0.056 28.805 28.738 0.018 0.000 0.915 146 Q HN 0.429 nan 8.270 nan 0.000 0.440 147 R N -0.649 119.788 120.500 -0.104 0.000 2.310 147 R HA 0.080 4.420 4.340 -0.000 0.000 0.202 147 R C 0.881 177.110 176.300 -0.118 0.000 0.933 147 R CA 0.520 56.567 56.100 -0.089 0.000 1.054 147 R CB 0.437 30.702 30.300 -0.059 0.000 0.985 147 R HN 0.339 nan 8.270 nan 0.000 0.489 148 G N 1.503 110.190 108.800 -0.188 0.000 2.147 148 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.244 148 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.244 148 G C 0.658 175.475 174.900 -0.137 0.000 1.005 148 G CA 0.497 45.485 45.100 -0.188 0.000 0.713 148 G HN 0.395 nan 8.290 nan 0.000 0.515 149 E N -0.641 119.481 120.200 -0.130 0.000 2.250 149 E HA 0.260 4.609 4.350 -0.000 0.000 0.192 149 E C 0.737 177.270 176.600 -0.113 0.000 0.986 149 E CA 1.158 57.497 56.400 -0.102 0.000 0.849 149 E CB 0.353 30.002 29.700 -0.086 0.000 0.797 149 E HN 0.748 nan 8.360 nan 0.000 0.482 150 V N 0.875 120.699 119.914 -0.150 0.000 3.087 150 V HA 0.286 4.406 4.120 -0.000 0.000 0.306 150 V C -1.435 174.573 176.094 -0.143 0.000 1.187 150 V CA -0.768 61.430 62.300 -0.169 0.000 0.999 150 V CB 2.214 33.888 31.823 -0.249 0.000 1.049 150 V HN -0.027 nan 8.190 nan 0.000 0.431 151 E N 2.734 122.865 120.200 -0.115 0.000 2.232 151 E HA 0.542 4.892 4.350 -0.000 0.000 0.264 151 E C -1.442 175.072 176.600 -0.144 0.000 0.973 151 E CA -0.268 56.125 56.400 -0.012 0.000 0.849 151 E CB 2.111 31.832 29.700 0.035 0.000 1.198 151 E HN 0.551 nan 8.360 nan 0.000 0.407 152 F N 0.248 120.187 119.950 -0.018 0.000 2.522 152 F HA 0.257 4.784 4.527 -0.001 0.000 0.324 152 F C 0.885 176.672 175.800 -0.022 0.000 1.077 152 F CA -0.793 57.151 58.000 -0.094 0.000 0.944 152 F CB 1.817 40.662 39.000 -0.257 0.000 1.175 152 F HN 0.318 nan 8.300 nan 0.000 0.468 153 S N 1.281 117.135 115.700 0.256 0.000 2.713 153 S HA 0.616 5.086 4.470 -0.000 0.000 0.283 153 S C 0.779 175.446 174.600 0.111 0.000 1.161 153 S CA -0.275 58.021 58.200 0.161 0.000 0.999 153 S CB 1.577 64.869 63.200 0.152 0.000 1.039 153 S HN 0.806 nan 8.310 nan 0.000 0.548 154 A N 1.342 124.214 122.820 0.087 0.000 1.908 154 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 154 A C 2.390 179.974 177.584 0.000 0.000 1.181 154 A CA 2.421 54.465 52.037 0.010 0.000 0.627 154 A CB -2.107 16.934 19.000 0.068 0.000 0.818 154 A HN 1.197 nan 8.150 nan 0.000 0.445 155 T N -2.651 111.976 114.554 0.121 0.000 2.788 155 T HA 0.010 4.360 4.350 -0.000 0.000 0.268 155 T C 1.892 176.650 174.700 0.096 0.000 1.044 155 T CA 1.655 63.838 62.100 0.139 0.000 1.139 155 T CB -0.941 68.029 68.868 0.170 0.000 0.867 155 T HN 0.435 nan 8.240 nan 0.000 0.454 156 G N 1.424 110.301 108.800 0.128 0.000 2.402 156 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.216 156 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.216 156 G C 1.460 176.279 174.900 -0.135 0.000 1.162 156 G CA 0.862 46.087 45.100 0.208 0.000 0.777 156 G HN 0.474 nan 8.290 nan 0.000 0.539 157 L N 0.843 121.803 121.223 -0.440 0.000 2.046 157 L HA 0.034 4.373 4.340 -0.000 0.000 0.208 157 L C 2.873 179.558 176.870 -0.309 0.000 1.077 157 L CA 1.352 55.757 54.840 -0.725 0.000 0.747 157 L CB -0.528 41.183 42.059 -0.580 0.000 0.896 157 L HN 0.070 nan 8.230 nan 0.000 0.432 158 V N 0.168 119.980 119.914 -0.171 0.000 2.343 158 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 158 V C 2.595 178.750 176.094 0.102 0.000 1.051 158 V CA 1.811 64.075 62.300 -0.061 0.000 1.036 158 V CB -1.520 30.259 31.823 -0.073 0.000 0.654 158 V HN 0.649 nan 8.190 nan 0.000 0.451 159 G N -0.458 108.398 108.800 0.094 0.000 2.421 159 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.216 159 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.216 159 G C 1.685 176.725 174.900 0.233 0.000 1.171 159 G CA 1.187 46.379 45.100 0.154 0.000 0.775 159 G HN 0.375 nan 8.290 nan 0.000 0.543 160 V N 0.968 120.988 119.914 0.178 0.000 2.295 160 V HA -0.130 3.990 4.120 -0.000 0.000 0.246 160 V C 2.929 179.239 176.094 0.360 0.000 1.049 160 V CA 1.533 63.998 62.300 0.276 0.000 1.024 160 V CB -0.421 31.469 31.823 0.112 0.000 0.648 160 V HN 0.341 nan 8.190 nan 0.000 0.447 161 L N -1.485 119.835 121.223 0.161 0.000 2.093 161 L HA -0.192 4.147 4.340 -0.000 0.000 0.208 161 L C 2.486 179.466 176.870 0.184 0.000 1.085 161 L CA 1.881 56.795 54.840 0.123 0.000 0.755 161 L CB -0.707 41.347 42.059 -0.008 0.000 0.904 161 L HN 0.395 nan 8.230 nan 0.000 0.435 162 Y N -0.071 120.339 120.300 0.184 0.000 2.181 162 Y HA -0.372 4.178 4.550 -0.000 0.000 0.288 162 Y C 2.701 178.755 175.900 0.256 0.000 1.146 162 Y CA 1.774 60.048 58.100 0.289 0.000 1.164 162 Y CB -0.515 38.161 38.460 0.359 0.000 0.982 162 Y HN 0.169 nan 8.280 nan 0.000 0.515 163 Y N 0.047 120.448 120.300 0.169 0.000 2.097 163 Y HA -0.326 4.224 4.550 -0.000 0.000 0.282 163 Y C 2.624 178.457 175.900 -0.112 0.000 1.152 163 Y CA 2.441 60.558 58.100 0.028 0.000 1.136 163 Y CB -0.992 37.493 38.460 0.041 0.000 0.975 163 Y HN 0.228 nan 8.280 nan 0.000 0.498 164 H N -0.501 118.514 119.070 -0.092 0.000 2.421 164 H HA -0.086 4.470 4.556 -0.001 0.000 0.298 164 H C 2.208 177.304 175.328 -0.387 0.000 1.087 164 H CA 1.167 57.069 56.048 -0.244 0.000 1.330 164 H CB -0.206 29.537 29.762 -0.032 0.000 1.388 164 H HN 0.560 nan 8.280 nan 0.000 0.526 165 A N 0.087 122.679 122.820 -0.379 0.000 1.903 165 A HA 0.009 4.329 4.320 -0.000 0.000 0.213 165 A C 1.436 178.362 177.584 -1.096 0.000 1.185 165 A CA 0.843 52.393 52.037 -0.812 0.000 0.628 165 A CB -0.200 18.138 19.000 -1.104 0.000 0.830 165 A HN 0.271 nan 8.150 nan 0.000 0.446 166 F N -1.950 117.737 119.950 -0.438 0.000 2.798 166 F HA 0.361 4.887 4.527 -0.001 0.000 0.328 166 F C 0.891 176.488 175.800 -0.338 0.000 1.098 166 F CA -0.093 57.664 58.000 -0.405 0.000 1.172 166 F CB 0.627 39.314 39.000 -0.523 0.000 1.072 166 F HN -0.043 nan 8.300 nan 0.000 0.555 167 L N -0.008 121.052 121.223 -0.272 0.000 2.857 167 L HA 0.346 4.685 4.340 -0.000 0.000 0.249 167 L C 0.702 177.383 176.870 -0.314 0.000 1.172 167 L CA 0.095 54.819 54.840 -0.192 0.000 0.980 167 L CB 0.044 42.100 42.059 -0.005 0.000 1.299 167 L HN -0.023 nan 8.230 nan 0.000 0.535 168 R N 0.000 120.259 120.500 -0.402 0.000 2.786 168 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 168 R CA 0.000 55.906 56.100 -0.323 0.000 0.921 168 R CB 0.000 30.059 30.300 -0.402 0.000 0.687 168 R HN 0.000 nan 8.270 nan 0.000 0.535