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 2a1a_1_A DATA FIRST_RESID 3 DATA SEQUENCE SHCRFYENKY PEIDDIVMVN VQQIAEMGAY VKLLEYDNIE GMILLSXXXX DATA SEQUENCE XXXXXXXXLI RVGKNDVAVV LRVDKEKGYI DLSKRRVSSE DIIKCEEKYQ DATA SEQUENCE KSKTVHSILR YCAEKFQIPL EELYKTIAWP LSRKFGHAYE AFKLSIIDET DATA SEQUENCE VWEGIEPPSK DVLDELKNYI SKR 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.671 174.600 0.117 0.000 1.055 3 S CA 0.000 58.221 58.200 0.035 0.000 1.107 3 S CB 0.000 63.276 63.200 0.126 0.000 0.593 4 H N 0.576 119.786 119.070 0.233 0.000 2.321 4 H HA 0.036 4.592 4.556 0.000 0.000 0.300 4 H C 1.119 176.496 175.328 0.082 0.000 1.087 4 H CA 1.520 57.672 56.048 0.174 0.000 1.319 4 H CB 0.227 30.127 29.762 0.231 0.000 1.379 4 H HN 0.607 nan 8.280 nan 0.000 0.501 5 C N -0.444 118.982 119.300 0.210 0.000 3.340 5 C HA 0.540 5.001 4.460 0.000 0.000 0.333 5 C C -0.508 174.348 174.990 -0.223 0.000 1.464 5 C CA -1.330 57.689 59.018 0.001 0.000 1.337 5 C CB 1.705 29.460 27.740 0.026 0.000 1.740 5 C HN 0.565 nan 8.230 nan 0.000 0.450 6 R N 0.087 120.410 120.500 -0.295 0.000 2.531 6 R HA 0.494 4.834 4.340 0.000 0.000 0.273 6 R C -0.288 175.693 176.300 -0.532 0.000 1.070 6 R CA -0.136 55.658 56.100 -0.511 0.000 1.112 6 R CB 0.255 30.356 30.300 -0.333 0.000 1.049 6 R HN 0.635 nan 8.270 nan 0.000 0.508 7 F N 0.233 119.764 119.950 -0.698 0.000 2.512 7 F HA 0.206 4.733 4.527 0.000 0.000 0.296 7 F C 0.143 175.784 175.800 -0.266 0.000 1.110 7 F CA -0.423 57.169 58.000 -0.680 0.000 1.446 7 F CB -0.386 38.063 39.000 -0.919 0.000 1.092 7 F HN 0.395 nan 8.300 nan 0.000 0.554 8 Y N -0.970 119.366 120.300 0.060 0.000 2.562 8 Y HA 0.297 4.847 4.550 0.000 0.000 0.343 8 Y C 1.471 176.870 175.900 -0.835 0.000 1.025 8 Y CA -1.370 56.644 58.100 -0.144 0.000 1.082 8 Y CB 1.044 39.363 38.460 -0.234 0.000 1.264 8 Y HN -0.238 nan 8.280 nan 0.000 0.478 9 E N 1.765 121.171 120.200 -1.323 0.000 2.035 9 E HA -0.241 4.109 4.350 0.000 0.000 0.204 9 E C 0.240 176.346 176.600 -0.822 0.000 1.025 9 E CA 1.349 56.736 56.400 -1.689 0.000 0.835 9 E CB -0.196 29.019 29.700 -0.809 0.000 0.764 9 E HN 0.721 nan 8.360 nan 0.000 0.457 10 N N 1.027 119.518 118.700 -0.349 0.000 2.412 10 N HA -0.130 4.610 4.740 0.000 0.000 0.254 10 N C 0.304 175.805 175.510 -0.014 0.000 1.232 10 N CA 0.446 53.434 53.050 -0.104 0.000 0.880 10 N CB 1.192 39.700 38.487 0.035 0.000 1.076 10 N HN 0.163 nan 8.380 nan 0.000 0.458 11 K N 1.435 121.828 120.400 -0.013 0.000 2.243 11 K HA 0.009 4.329 4.320 0.000 0.000 0.201 11 K C -0.361 176.125 176.600 -0.189 0.000 1.051 11 K CA 0.698 56.925 56.287 -0.099 0.000 0.970 11 K CB 0.143 32.554 32.500 -0.148 0.000 0.755 11 K HN 0.606 nan 8.250 nan 0.000 0.465 12 Y N 0.460 120.790 120.300 0.048 0.000 2.562 12 Y HA 0.392 4.942 4.550 0.000 0.000 0.343 12 Y C -2.290 173.469 175.900 -0.234 0.000 1.025 12 Y CA -2.870 55.145 58.100 -0.141 0.000 1.082 12 Y CB 1.658 40.044 38.460 -0.125 0.000 1.264 12 Y HN -0.012 nan 8.280 nan 0.000 0.478 13 P HA 0.163 nan 4.420 nan 0.000 0.278 13 P C -1.007 176.247 177.300 -0.076 0.000 1.266 13 P CA -0.428 62.502 63.100 -0.282 0.000 0.807 13 P CB 1.355 32.758 31.700 -0.496 0.000 1.094 14 E N 0.366 120.552 120.200 -0.025 0.000 2.248 14 E HA 0.333 4.683 4.350 0.000 0.000 0.272 14 E C 0.353 176.938 176.600 -0.024 0.000 1.008 14 E CA -1.061 55.328 56.400 -0.018 0.000 0.856 14 E CB 1.121 30.819 29.700 -0.003 0.000 1.120 14 E HN 0.394 nan 8.360 nan 0.000 0.397 15 I N 2.523 123.077 120.570 -0.026 0.000 2.906 15 I HA -0.237 3.933 4.170 0.000 0.000 0.302 15 I C 0.327 176.436 176.117 -0.013 0.000 1.220 15 I CA 0.999 62.285 61.300 -0.022 0.000 1.441 15 I CB -0.068 37.918 38.000 -0.023 0.000 1.336 15 I HN 0.575 nan 8.210 nan 0.000 0.565 16 D N 1.950 122.344 120.400 -0.010 0.000 2.505 16 D HA -0.141 4.499 4.640 0.000 0.000 0.175 16 D C -0.104 176.200 176.300 0.006 0.000 0.932 16 D CA 0.863 54.861 54.000 -0.003 0.000 1.006 16 D CB -0.818 39.980 40.800 -0.003 0.000 1.060 16 D HN 0.541 nan 8.370 nan 0.000 0.471 17 D N 1.040 121.446 120.400 0.009 0.000 2.424 17 D HA 0.144 4.784 4.640 0.000 0.000 0.244 17 D C 0.975 177.298 176.300 0.039 0.000 1.134 17 D CA 0.069 54.087 54.000 0.030 0.000 0.881 17 D CB 0.522 41.351 40.800 0.047 0.000 1.191 17 D HN 0.173 nan 8.370 nan 0.000 0.445 18 I N 2.674 123.276 120.570 0.054 0.000 2.352 18 I HA 0.126 4.296 4.170 0.000 0.000 0.290 18 I C 0.494 176.671 176.117 0.100 0.000 1.036 18 I CA -0.655 60.679 61.300 0.058 0.000 1.336 18 I CB 0.264 38.295 38.000 0.051 0.000 1.407 18 I HN 0.051 nan 8.210 nan 0.000 0.497 19 V N 4.451 124.420 119.914 0.092 0.000 2.715 19 V HA 0.626 4.746 4.120 0.000 0.000 0.310 19 V C -0.165 175.975 176.094 0.077 0.000 1.054 19 V CA -1.121 61.264 62.300 0.143 0.000 0.928 19 V CB 2.058 33.972 31.823 0.152 0.000 1.007 19 V HN 0.714 nan 8.190 nan 0.000 0.437 20 M N 5.574 125.213 119.600 0.065 0.000 2.120 20 M HA 0.641 5.121 4.480 0.000 0.000 0.354 20 M C -0.494 175.742 176.300 -0.107 0.000 1.287 20 M CA -0.129 55.110 55.300 -0.100 0.000 1.103 20 M CB 0.618 33.008 32.600 -0.350 0.000 1.623 20 M HN 1.112 nan 8.290 nan 0.000 0.471 21 V N 3.299 123.157 119.914 -0.092 0.000 3.046 21 V HA 0.714 4.834 4.120 0.000 0.000 0.316 21 V C -1.094 174.962 176.094 -0.063 0.000 1.104 21 V CA -0.868 61.398 62.300 -0.055 0.000 1.006 21 V CB 2.160 33.976 31.823 -0.012 0.000 1.058 21 V HN 0.899 nan 8.190 nan 0.000 0.440 22 N N 1.244 119.927 118.700 -0.030 0.000 2.314 22 N HA 0.497 5.237 4.740 0.000 0.000 0.294 22 N C -1.288 174.229 175.510 0.012 0.000 1.029 22 N CA -0.370 52.673 53.050 -0.012 0.000 0.845 22 N CB 2.273 40.758 38.487 -0.002 0.000 1.321 22 N HN 0.685 nan 8.380 nan 0.000 0.481 23 V N 4.004 123.927 119.914 0.015 0.000 2.432 23 V HA 0.125 4.245 4.120 0.000 0.000 0.271 23 V C 1.132 177.252 176.094 0.043 0.000 1.046 23 V CA -0.289 62.029 62.300 0.029 0.000 0.945 23 V CB 1.397 33.230 31.823 0.016 0.000 0.992 23 V HN 0.695 nan 8.190 nan 0.000 0.471 24 Q N 2.420 122.262 119.800 0.070 0.000 2.200 24 Q HA 0.165 4.505 4.340 0.000 0.000 0.197 24 Q C 0.635 176.685 176.000 0.083 0.000 0.953 24 Q CA 0.804 56.651 55.803 0.073 0.000 0.851 24 Q CB 0.542 29.330 28.738 0.083 0.000 0.938 24 Q HN 0.808 nan 8.270 nan 0.000 0.488 25 Q N -0.114 119.762 119.800 0.126 0.000 2.327 25 Q HA 0.386 4.726 4.340 0.000 0.000 0.265 25 Q C -1.666 174.413 176.000 0.131 0.000 0.993 25 Q CA -0.203 55.685 55.803 0.141 0.000 0.885 25 Q CB 1.722 30.576 28.738 0.192 0.000 1.379 25 Q HN 0.133 nan 8.270 nan 0.000 0.408 26 I N 3.050 123.661 120.570 0.070 0.000 2.307 26 I HA 0.524 4.694 4.170 0.000 0.000 0.289 26 I C 0.190 176.323 176.117 0.027 0.000 1.021 26 I CA -0.192 61.118 61.300 0.016 0.000 1.224 26 I CB 1.349 39.350 38.000 0.002 0.000 1.376 26 I HN 0.623 nan 8.210 nan 0.000 0.470 27 A N 4.976 127.791 122.820 -0.008 0.000 2.352 27 A HA 0.406 4.726 4.320 0.000 0.000 0.299 27 A C 1.148 178.713 177.584 -0.032 0.000 1.160 27 A CA -0.441 51.606 52.037 0.018 0.000 0.933 27 A CB 0.782 19.841 19.000 0.099 0.000 1.387 27 A HN 0.761 nan 8.150 nan 0.000 0.487 28 E N -1.219 118.973 120.200 -0.013 0.000 2.028 28 E HA -0.200 4.150 4.350 0.000 0.000 0.191 28 E C 2.078 178.647 176.600 -0.050 0.000 0.988 28 E CA 2.089 58.474 56.400 -0.024 0.000 0.799 28 E CB -0.272 29.423 29.700 -0.008 0.000 0.755 28 E HN 0.692 nan 8.360 nan 0.000 0.447 29 M N 0.243 119.806 119.600 -0.062 0.000 2.562 29 M HA 0.236 4.716 4.480 0.000 0.000 0.257 29 M C 1.089 177.307 176.300 -0.137 0.000 1.099 29 M CA 1.528 56.778 55.300 -0.083 0.000 1.099 29 M CB -0.461 32.099 32.600 -0.067 0.000 1.427 29 M HN 0.328 nan 8.290 nan 0.000 0.489 30 G N -1.939 106.745 108.800 -0.194 0.000 2.327 30 G HA2 0.639 4.599 3.960 0.000 0.000 0.291 30 G HA3 0.639 4.599 3.960 0.000 0.000 0.291 30 G C -1.375 173.310 174.900 -0.358 0.000 1.290 30 G CA -0.035 44.915 45.100 -0.249 0.000 0.857 30 G HN 1.575 nan 8.290 nan 0.000 0.520 31 A N -0.522 122.109 122.820 -0.315 0.000 2.287 31 A HA 0.758 5.078 4.320 0.000 0.000 0.317 31 A C -1.229 176.201 177.584 -0.258 0.000 1.220 31 A CA -0.495 51.402 52.037 -0.235 0.000 0.835 31 A CB 0.519 19.459 19.000 -0.100 0.000 1.180 31 A HN 0.784 nan 8.150 nan 0.000 0.500 32 Y N 1.670 121.975 120.300 0.008 0.000 2.336 32 Y HA 0.425 4.975 4.550 0.000 0.000 0.335 32 Y C 0.729 176.636 175.900 0.012 0.000 1.046 32 Y CA -0.101 58.008 58.100 0.015 0.000 1.198 32 Y CB 1.375 39.848 38.460 0.021 0.000 1.182 32 Y HN 0.651 nan 8.280 nan 0.000 0.502 33 V N 0.655 120.669 119.914 0.166 0.000 3.040 33 V HA 0.684 4.804 4.120 0.000 0.000 0.312 33 V C -1.026 175.115 176.094 0.079 0.000 1.115 33 V CA -1.502 60.852 62.300 0.089 0.000 0.998 33 V CB 2.293 34.142 31.823 0.043 0.000 1.042 33 V HN 0.523 nan 8.190 nan 0.000 0.433 34 K N 3.116 123.545 120.400 0.047 0.000 2.159 34 K HA 0.564 4.884 4.320 0.000 0.000 0.266 34 K C -0.792 175.821 176.600 0.021 0.000 0.975 34 K CA -0.545 55.761 56.287 0.031 0.000 0.865 34 K CB 2.150 34.661 32.500 0.018 0.000 1.087 34 K HN 0.701 nan 8.250 nan 0.000 0.446 35 L N 5.074 126.315 121.223 0.029 0.000 2.385 35 L HA 0.118 4.458 4.340 0.000 0.000 0.281 35 L C 1.517 178.406 176.870 0.031 0.000 1.106 35 L CA -0.128 54.746 54.840 0.058 0.000 0.856 35 L CB -0.104 42.017 42.059 0.104 0.000 1.186 35 L HN 0.517 nan 8.230 nan 0.000 0.453 36 L N 2.431 123.654 121.223 0.000 0.000 2.275 36 L HA -0.137 4.203 4.340 0.000 0.000 0.215 36 L C 1.716 178.492 176.870 -0.157 0.000 1.119 36 L CA 1.230 56.056 54.840 -0.025 0.000 0.790 36 L CB -0.122 41.946 42.059 0.015 0.000 0.919 36 L HN 0.675 nan 8.230 nan 0.000 0.443 37 E N -1.567 118.552 120.200 -0.135 0.000 2.474 37 E HA -0.000 4.350 4.350 0.000 0.000 0.195 37 E C -0.361 175.656 176.600 -0.972 0.000 1.039 37 E CA 0.152 56.200 56.400 -0.587 0.000 0.881 37 E CB 0.421 30.033 29.700 -0.148 0.000 0.970 37 E HN 0.409 nan 8.360 nan 0.000 0.486 38 Y N 0.251 120.303 120.300 -0.413 0.000 2.517 38 Y HA 0.170 4.721 4.550 0.000 0.000 0.330 38 Y C -0.217 175.502 175.900 -0.303 0.000 0.917 38 Y CA -0.838 57.065 58.100 -0.329 0.000 1.131 38 Y CB 0.416 38.761 38.460 -0.192 0.000 1.175 38 Y HN -0.129 nan 8.280 nan 0.000 0.620 39 D N 1.493 121.719 120.400 -0.290 0.000 2.911 39 D HA -0.275 4.365 4.640 0.000 0.000 0.227 39 D C -0.163 176.070 176.300 -0.111 0.000 1.164 39 D CA 1.521 55.402 54.000 -0.198 0.000 0.782 39 D CB -1.084 39.627 40.800 -0.149 0.000 1.094 39 D HN 0.667 nan 8.370 nan 0.000 0.425 40 N N -1.419 117.223 118.700 -0.096 0.000 2.747 40 N HA -0.235 4.505 4.740 0.000 0.000 0.249 40 N C 0.686 176.181 175.510 -0.024 0.000 1.107 40 N CA 1.203 54.229 53.050 -0.041 0.000 0.707 40 N CB -2.160 36.311 38.487 -0.027 0.000 1.054 40 N HN 0.741 nan 8.380 nan 0.000 0.555 41 I N -1.851 118.701 120.570 -0.030 0.000 2.993 41 I HA 0.107 4.277 4.170 0.000 0.000 0.286 41 I C 0.827 176.952 176.117 0.014 0.000 1.215 41 I CA 0.090 61.377 61.300 -0.021 0.000 1.393 41 I CB 0.542 38.510 38.000 -0.053 0.000 1.371 41 I HN -0.038 nan 8.210 nan 0.000 0.602 42 E N 2.126 122.345 120.200 0.033 0.000 2.283 42 E HA 0.645 4.995 4.350 0.000 0.000 0.271 42 E C -0.064 176.596 176.600 0.102 0.000 1.031 42 E CA -0.545 55.896 56.400 0.069 0.000 0.868 42 E CB 1.757 31.500 29.700 0.072 0.000 1.094 42 E HN 0.887 nan 8.360 nan 0.000 0.401 43 G N 0.979 109.855 108.800 0.127 0.000 2.695 43 G HA2 0.549 4.509 3.960 0.000 0.000 0.290 43 G HA3 0.549 4.509 3.960 0.000 0.000 0.290 43 G C -1.583 173.414 174.900 0.162 0.000 1.410 43 G CA -0.723 44.453 45.100 0.127 0.000 0.844 43 G HN 0.414 nan 8.290 nan 0.000 0.478 44 M N 1.117 120.776 119.600 0.099 0.000 2.326 44 M HA 0.594 5.074 4.480 0.000 0.000 0.306 44 M C -1.348 174.915 176.300 -0.061 0.000 1.054 44 M CA -0.831 54.462 55.300 -0.012 0.000 0.922 44 M CB 1.660 34.223 32.600 -0.061 0.000 1.632 44 M HN 0.381 nan 8.290 nan 0.000 0.436 45 I N 6.054 126.565 120.570 -0.097 0.000 2.352 45 I HA 0.234 4.404 4.170 0.000 0.000 0.290 45 I C -0.065 175.984 176.117 -0.115 0.000 1.036 45 I CA -0.692 60.559 61.300 -0.082 0.000 1.336 45 I CB 0.699 38.662 38.000 -0.061 0.000 1.407 45 I HN 0.636 nan 8.210 nan 0.000 0.497 46 L N 6.390 127.560 121.223 -0.088 0.000 2.473 46 L HA 0.311 4.651 4.340 0.000 0.000 0.268 46 L C -0.244 176.581 176.870 -0.076 0.000 1.215 46 L CA -0.475 54.312 54.840 -0.089 0.000 0.823 46 L CB 0.093 42.113 42.059 -0.065 0.000 1.099 46 L HN 0.468 nan 8.230 nan 0.000 0.483 47 L N 1.807 122.987 121.223 -0.072 0.000 2.295 47 L HA 0.469 4.809 4.340 0.000 0.000 0.281 47 L C -0.138 176.706 176.870 -0.043 0.000 1.018 47 L CA -0.129 54.678 54.840 -0.055 0.000 0.841 47 L CB 1.229 43.254 42.059 -0.056 0.000 1.218 47 L HN 0.879 nan 8.230 nan 0.000 0.424 62 I N 1.597 122.161 120.570 -0.010 0.000 2.297 62 I HA 0.674 4.844 4.170 0.000 0.000 0.291 62 I C 0.236 176.350 176.117 -0.006 0.000 1.033 62 I CA -0.511 60.782 61.300 -0.010 0.000 1.253 62 I CB 0.341 38.330 38.000 -0.018 0.000 1.396 62 I HN 0.745 nan 8.210 nan 0.000 0.476 63 R N 4.737 125.236 120.500 -0.001 0.000 2.338 63 R HA 0.456 4.796 4.340 0.000 0.000 0.317 63 R C -0.640 175.665 176.300 0.008 0.000 0.968 63 R CA -0.670 55.432 56.100 0.004 0.000 0.849 63 R CB 1.953 32.256 30.300 0.005 0.000 1.128 63 R HN 0.527 nan 8.270 nan 0.000 0.448 64 V N 5.866 125.787 119.914 0.012 0.000 2.555 64 V HA 0.169 4.289 4.120 0.000 0.000 0.299 64 V C 0.913 177.018 176.094 0.019 0.000 1.012 64 V CA 2.426 64.738 62.300 0.019 0.000 1.180 64 V CB 0.248 32.085 31.823 0.024 0.000 0.887 64 V HN 1.109 nan 8.190 nan 0.000 0.476 65 G N 4.846 113.658 108.800 0.020 0.000 2.391 65 G HA2 -0.181 3.779 3.960 0.000 0.000 0.204 65 G HA3 -0.181 3.779 3.960 0.000 0.000 0.204 65 G C 0.147 175.058 174.900 0.018 0.000 1.012 65 G CA 0.141 45.254 45.100 0.021 0.000 0.651 65 G HN 1.124 nan 8.290 nan 0.000 0.494 66 K N 0.880 121.288 120.400 0.013 0.000 2.139 66 K HA 0.652 4.972 4.320 0.000 0.000 0.243 66 K C 0.015 176.614 176.600 -0.001 0.000 0.983 66 K CA -0.821 55.472 56.287 0.010 0.000 0.890 66 K CB 1.362 33.868 32.500 0.011 0.000 1.090 66 K HN 0.271 nan 8.250 nan 0.000 0.445 67 N N 0.248 118.943 118.700 -0.009 0.000 2.326 67 N HA 0.076 4.816 4.740 0.000 0.000 0.239 67 N C -0.961 174.526 175.510 -0.038 0.000 1.301 67 N CA 0.075 53.101 53.050 -0.040 0.000 0.909 67 N CB 0.438 38.883 38.487 -0.069 0.000 1.156 67 N HN 0.533 nan 8.380 nan 0.000 0.462 68 D N -0.698 119.668 120.400 -0.057 0.000 2.653 68 D HA 0.305 4.945 4.640 0.000 0.000 0.258 68 D C -1.629 174.644 176.300 -0.045 0.000 1.252 68 D CA -0.348 53.629 54.000 -0.039 0.000 0.777 68 D CB 1.948 42.734 40.800 -0.024 0.000 1.339 68 D HN 0.030 nan 8.370 nan 0.000 0.422 69 V N 0.725 120.625 119.914 -0.025 0.000 2.495 69 V HA 0.930 5.050 4.120 0.000 0.000 0.298 69 V C -0.148 175.943 176.094 -0.004 0.000 1.031 69 V CA -0.472 61.820 62.300 -0.013 0.000 0.871 69 V CB 1.240 33.062 31.823 -0.002 0.000 0.988 69 V HN 0.728 nan 8.190 nan 0.000 0.432 70 A N 3.827 126.649 122.820 0.004 0.000 2.539 70 A HA 0.905 5.225 4.320 0.000 0.000 0.296 70 A C -0.986 176.604 177.584 0.009 0.000 1.073 70 A CA -0.627 51.411 52.037 0.002 0.000 0.700 70 A CB 1.951 20.948 19.000 -0.004 0.000 1.296 70 A HN 0.701 nan 8.150 nan 0.000 0.405 71 V N 0.969 120.885 119.914 0.003 0.000 2.509 71 V HA 0.390 4.510 4.120 0.000 0.000 0.284 71 V C 0.404 176.496 176.094 -0.003 0.000 1.047 71 V CA -0.723 61.579 62.300 0.004 0.000 0.952 71 V CB 1.243 33.066 31.823 -0.001 0.000 0.988 71 V HN 0.599 nan 8.190 nan 0.000 0.469 72 V N 5.774 125.685 119.914 -0.006 0.000 2.521 72 V HA 0.120 4.240 4.120 0.000 0.000 0.286 72 V C 0.905 176.989 176.094 -0.017 0.000 1.034 72 V CA 0.229 62.518 62.300 -0.017 0.000 1.045 72 V CB 0.666 32.471 31.823 -0.031 0.000 0.974 72 V HN 0.765 nan 8.190 nan 0.000 0.480 73 L N 4.129 125.341 121.223 -0.018 0.000 2.388 73 L HA 0.371 4.711 4.340 0.000 0.000 0.209 73 L C 1.003 177.860 176.870 -0.021 0.000 1.061 73 L CA 0.650 55.479 54.840 -0.019 0.000 0.834 73 L CB 0.152 42.200 42.059 -0.019 0.000 1.029 73 L HN 0.537 nan 8.230 nan 0.000 0.473 74 R N -0.707 119.780 120.500 -0.022 0.000 2.561 74 R HA 0.564 4.904 4.340 0.000 0.000 0.266 74 R C -1.795 174.488 176.300 -0.029 0.000 1.091 74 R CA -0.443 55.642 56.100 -0.025 0.000 0.927 74 R CB 2.958 33.247 30.300 -0.018 0.000 1.240 74 R HN -0.302 nan 8.270 nan 0.000 0.449 75 V N 1.946 121.828 119.914 -0.053 0.000 2.482 75 V HA 0.210 4.330 4.120 0.000 0.000 0.295 75 V C -0.858 175.166 176.094 -0.118 0.000 1.026 75 V CA -0.740 61.505 62.300 -0.092 0.000 0.856 75 V CB 1.770 33.513 31.823 -0.135 0.000 1.001 75 V HN 0.623 nan 8.190 nan 0.000 0.424 76 D N 3.924 124.269 120.400 -0.092 0.000 2.485 76 D HA 0.301 4.941 4.640 0.000 0.000 0.221 76 D C 0.937 177.118 176.300 -0.199 0.000 1.112 76 D CA -0.324 53.624 54.000 -0.087 0.000 0.911 76 D CB 1.329 42.152 40.800 0.039 0.000 1.019 76 D HN 0.450 nan 8.370 nan 0.000 0.516 77 K N 1.604 121.812 120.400 -0.319 0.000 2.148 77 K HA -0.089 4.231 4.320 0.000 0.000 0.204 77 K C 1.524 177.987 176.600 -0.228 0.000 1.050 77 K CA 0.719 56.722 56.287 -0.473 0.000 0.942 77 K CB 0.420 32.633 32.500 -0.477 0.000 0.724 77 K HN 0.359 nan 8.250 nan 0.000 0.446 78 E N 0.823 120.941 120.200 -0.135 0.000 2.118 78 E HA -0.175 4.175 4.350 0.000 0.000 0.195 78 E C 1.369 177.929 176.600 -0.066 0.000 0.992 78 E CA 1.404 57.761 56.400 -0.072 0.000 0.804 78 E CB 0.136 29.811 29.700 -0.040 0.000 0.741 78 E HN 0.290 nan 8.360 nan 0.000 0.458 79 K N -1.803 118.551 120.400 -0.078 0.000 2.380 79 K HA 0.179 4.499 4.320 0.000 0.000 0.198 79 K C 1.030 177.385 176.600 -0.408 0.000 1.070 79 K CA 0.519 56.727 56.287 -0.133 0.000 1.040 79 K CB 1.501 34.047 32.500 0.077 0.000 0.903 79 K HN 0.183 nan 8.250 nan 0.000 0.549 80 G N 0.850 109.471 108.800 -0.299 0.000 2.213 80 G HA2 -0.240 3.720 3.960 0.000 0.000 0.226 80 G HA3 -0.240 3.720 3.960 0.000 0.000 0.226 80 G C -0.367 174.393 174.900 -0.234 0.000 0.992 80 G CA -0.381 44.554 45.100 -0.276 0.000 0.632 80 G HN 0.139 nan 8.290 nan 0.000 0.511 81 Y N 0.845 121.147 120.300 0.004 0.000 2.319 81 Y HA 0.672 5.222 4.550 0.000 0.000 0.328 81 Y C 1.042 176.938 175.900 -0.007 0.000 1.133 81 Y CA -0.692 57.415 58.100 0.012 0.000 1.265 81 Y CB 0.716 39.181 38.460 0.007 0.000 1.218 81 Y HN 0.136 nan 8.280 nan 0.000 0.508 82 I N 3.754 124.433 120.570 0.182 0.000 2.466 82 I HA 0.242 4.412 4.170 0.000 0.000 0.289 82 I C -0.940 175.222 176.117 0.074 0.000 1.026 82 I CA -0.926 60.427 61.300 0.088 0.000 1.078 82 I CB 1.616 39.649 38.000 0.055 0.000 1.249 82 I HN 0.460 nan 8.210 nan 0.000 0.429 83 D N 7.144 127.564 120.400 0.034 0.000 2.225 83 D HA 0.624 5.264 4.640 0.000 0.000 0.248 83 D C -0.522 175.775 176.300 -0.005 0.000 1.096 83 D CA 0.070 54.074 54.000 0.007 0.000 0.863 83 D CB 1.839 42.633 40.800 -0.009 0.000 1.156 83 D HN 0.248 nan 8.370 nan 0.000 0.450 84 L N 0.896 122.112 121.223 -0.012 0.000 2.354 84 L HA 0.502 4.842 4.340 0.000 0.000 0.264 84 L C 0.025 176.881 176.870 -0.023 0.000 1.008 84 L CA -0.701 54.130 54.840 -0.015 0.000 0.819 84 L CB 2.208 44.262 42.059 -0.009 0.000 1.339 84 L HN 0.178 nan 8.230 nan 0.000 0.420 85 S N 0.024 115.713 115.700 -0.019 0.000 2.542 85 S HA 0.430 4.900 4.470 0.000 0.000 0.293 85 S C 0.132 174.722 174.600 -0.016 0.000 1.089 85 S CA -0.546 57.642 58.200 -0.021 0.000 0.961 85 S CB 1.886 65.074 63.200 -0.019 0.000 1.062 85 S HN 0.714 nan 8.310 nan 0.000 0.483 86 K N 1.700 122.089 120.400 -0.018 0.000 2.370 86 K HA 0.143 4.463 4.320 0.000 0.000 0.194 86 K C 2.202 178.795 176.600 -0.012 0.000 1.070 86 K CA -0.061 56.217 56.287 -0.014 0.000 0.998 86 K CB 0.011 32.501 32.500 -0.018 0.000 0.911 86 K HN 0.713 nan 8.250 nan 0.000 0.533 87 R N 0.653 121.145 120.500 -0.014 0.000 2.073 87 R HA -0.052 4.288 4.340 0.000 0.000 0.229 87 R C 1.560 177.855 176.300 -0.009 0.000 1.120 87 R CA 1.056 57.149 56.100 -0.012 0.000 0.967 87 R CB -0.285 30.007 30.300 -0.014 0.000 0.862 87 R HN -0.005 nan 8.270 nan 0.000 0.436 88 R N 0.873 121.367 120.500 -0.009 0.000 2.235 88 R HA 0.107 4.447 4.340 0.000 0.000 0.213 88 R C 0.405 176.703 176.300 -0.003 0.000 1.059 88 R CA 0.367 56.463 56.100 -0.006 0.000 0.997 88 R CB -0.030 30.265 30.300 -0.007 0.000 0.884 88 R HN 0.017 nan 8.270 nan 0.000 0.462 89 V N 2.301 122.213 119.914 -0.002 0.000 2.521 89 V HA -0.042 4.078 4.120 0.000 0.000 0.286 89 V C 0.697 176.793 176.094 0.002 0.000 1.034 89 V CA 0.026 62.327 62.300 0.002 0.000 1.045 89 V CB 1.304 33.129 31.823 0.003 0.000 0.974 89 V HN 0.264 nan 8.190 nan 0.000 0.480 90 S N 4.225 119.927 115.700 0.004 0.000 2.614 90 S HA 0.092 4.562 4.470 0.000 0.000 0.265 90 S C 1.651 176.254 174.600 0.006 0.000 1.303 90 S CA 0.431 58.633 58.200 0.004 0.000 1.000 90 S CB 1.416 64.619 63.200 0.005 0.000 0.935 90 S HN 0.892 nan 8.310 nan 0.000 0.551 91 S N 1.006 116.709 115.700 0.005 0.000 2.383 91 S HA -0.151 4.319 4.470 0.000 0.000 0.227 91 S C 1.712 176.317 174.600 0.008 0.000 1.026 91 S CA 1.660 59.863 58.200 0.006 0.000 0.981 91 S CB -0.789 62.414 63.200 0.005 0.000 0.818 91 S HN 0.884 nan 8.310 nan 0.000 0.472 92 E N -0.241 119.964 120.200 0.009 0.000 2.318 92 E HA -0.030 4.320 4.350 0.000 0.000 0.193 92 E C 1.261 177.870 176.600 0.013 0.000 0.998 92 E CA 0.828 57.234 56.400 0.010 0.000 0.859 92 E CB -0.313 29.393 29.700 0.009 0.000 0.812 92 E HN 0.346 nan 8.360 nan 0.000 0.492 93 D N 1.621 122.029 120.400 0.014 0.000 2.117 93 D HA -0.133 4.507 4.640 0.000 0.000 0.197 93 D C 2.042 178.355 176.300 0.022 0.000 0.987 93 D CA 1.099 55.110 54.000 0.018 0.000 0.829 93 D CB -0.121 40.689 40.800 0.016 0.000 0.961 93 D HN 0.301 nan 8.370 nan 0.000 0.460 94 I N 1.160 121.740 120.570 0.017 0.000 2.091 94 I HA -0.277 3.893 4.170 0.000 0.000 0.239 94 I C 2.314 178.445 176.117 0.024 0.000 1.061 94 I CA 0.801 62.111 61.300 0.018 0.000 1.317 94 I CB -0.299 37.708 38.000 0.012 0.000 1.031 94 I HN 0.004 nan 8.210 nan 0.000 0.401 95 I N 0.886 121.469 120.570 0.020 0.000 2.163 95 I HA -0.285 3.885 4.170 0.000 0.000 0.243 95 I C 2.465 178.597 176.117 0.025 0.000 1.085 95 I CA 1.719 63.032 61.300 0.021 0.000 1.347 95 I CB -1.355 36.654 38.000 0.014 0.000 1.044 95 I HN 0.289 nan 8.210 nan 0.000 0.408 96 K N 0.027 120.442 120.400 0.025 0.000 2.063 96 K HA -0.229 4.092 4.320 0.000 0.000 0.208 96 K C 2.383 179.013 176.600 0.049 0.000 1.048 96 K CA 1.779 58.083 56.287 0.028 0.000 0.928 96 K CB -0.317 32.199 32.500 0.027 0.000 0.713 96 K HN 0.373 nan 8.250 nan 0.000 0.442 97 C N 1.279 120.616 119.300 0.061 0.000 2.440 97 C HA -0.063 4.397 4.460 0.000 0.000 0.278 97 C C 2.227 177.294 174.990 0.129 0.000 1.295 97 C CA 0.897 59.973 59.018 0.095 0.000 1.738 97 C CB -0.574 27.210 27.740 0.074 0.000 1.987 97 C HN 0.447 nan 8.230 nan 0.000 0.492 98 E N 0.345 120.602 120.200 0.095 0.000 2.051 98 E HA -0.205 4.145 4.350 0.000 0.000 0.192 98 E C 2.100 178.767 176.600 0.111 0.000 0.991 98 E CA 1.666 58.140 56.400 0.123 0.000 0.799 98 E CB -0.124 29.622 29.700 0.076 0.000 0.748 98 E HN 0.696 nan 8.360 nan 0.000 0.449 99 E N 0.725 120.951 120.200 0.044 0.000 2.051 99 E HA -0.213 4.138 4.350 0.000 0.000 0.192 99 E C 2.055 178.621 176.600 -0.057 0.000 0.991 99 E CA 0.945 57.328 56.400 -0.027 0.000 0.799 99 E CB -0.053 29.619 29.700 -0.047 0.000 0.748 99 E HN 0.072 nan 8.360 nan 0.000 0.449 100 K N 0.486 120.897 120.400 0.020 0.000 2.032 100 K HA -0.243 4.077 4.320 0.000 0.000 0.209 100 K C 2.174 178.852 176.600 0.130 0.000 1.048 100 K CA 1.512 57.835 56.287 0.059 0.000 0.927 100 K CB -0.274 32.325 32.500 0.165 0.000 0.712 100 K HN 0.158 nan 8.250 nan 0.000 0.441 101 Y N 1.203 121.547 120.300 0.073 0.000 2.165 101 Y HA -0.310 4.240 4.550 0.000 0.000 0.286 101 Y C 2.546 178.447 175.900 0.001 0.000 1.155 101 Y CA 1.963 60.119 58.100 0.093 0.000 1.164 101 Y CB -0.090 38.435 38.460 0.108 0.000 0.978 101 Y HN 0.232 nan 8.280 nan 0.000 0.513 102 Q N 0.950 120.699 119.800 -0.086 0.000 2.096 102 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 102 Q C 1.996 177.823 176.000 -0.288 0.000 0.982 102 Q CA 2.151 57.840 55.803 -0.191 0.000 0.850 102 Q CB -0.146 28.534 28.738 -0.096 0.000 0.901 102 Q HN 0.460 nan 8.270 nan 0.000 0.422 103 K N -0.899 119.275 120.400 -0.378 0.000 2.057 103 K HA -0.047 4.273 4.320 0.000 0.000 0.207 103 K C 2.316 178.760 176.600 -0.261 0.000 1.049 103 K CA 1.309 57.251 56.287 -0.576 0.000 0.931 103 K CB -0.194 31.704 32.500 -1.003 0.000 0.714 103 K HN 0.043 nan 8.250 nan 0.000 0.440 104 S N 1.024 116.634 115.700 -0.150 0.000 2.383 104 S HA -0.133 4.337 4.470 0.000 0.000 0.229 104 S C 1.794 176.036 174.600 -0.598 0.000 1.030 104 S CA 1.293 59.385 58.200 -0.181 0.000 1.002 104 S CB -0.039 63.065 63.200 -0.160 0.000 0.829 104 S HN 0.247 nan 8.310 nan 0.000 0.467 105 K N 0.185 120.233 120.400 -0.587 0.000 2.062 105 K HA -0.029 4.291 4.320 0.000 0.000 0.205 105 K C 2.299 178.791 176.600 -0.180 0.000 1.051 105 K CA 1.354 57.350 56.287 -0.485 0.000 0.941 105 K CB -0.314 31.895 32.500 -0.485 0.000 0.719 105 K HN 0.262 nan 8.250 nan 0.000 0.440 106 T N 1.115 115.606 114.554 -0.104 0.000 2.652 106 T HA -0.139 4.211 4.350 0.000 0.000 0.267 106 T C 1.931 176.677 174.700 0.077 0.000 1.039 106 T CA 1.427 63.556 62.100 0.047 0.000 1.153 106 T CB -0.232 68.738 68.868 0.170 0.000 0.863 106 T HN -0.058 nan 8.240 nan 0.000 0.428 107 V N 0.931 120.882 119.914 0.061 0.000 2.282 107 V HA -0.251 3.869 4.120 0.000 0.000 0.249 107 V C 2.268 178.372 176.094 0.018 0.000 1.057 107 V CA 2.244 64.564 62.300 0.033 0.000 1.032 107 V CB -0.717 31.069 31.823 -0.062 0.000 0.645 107 V HN 0.572 nan 8.190 nan 0.000 0.447 108 H N -0.464 118.536 119.070 -0.117 0.000 2.387 108 H HA -0.122 4.434 4.556 0.000 0.000 0.299 108 H C 2.535 177.870 175.328 0.012 0.000 1.090 108 H CA 1.812 57.852 56.048 -0.014 0.000 1.332 108 H CB -0.081 29.626 29.762 -0.093 0.000 1.386 108 H HN 0.338 nan 8.280 nan 0.000 0.516 109 S N -0.859 114.854 115.700 0.023 0.000 2.368 109 S HA -0.074 4.396 4.470 0.000 0.000 0.224 109 S C 2.153 176.695 174.600 -0.097 0.000 1.029 109 S CA 1.209 59.401 58.200 -0.012 0.000 0.988 109 S CB -0.198 63.022 63.200 0.034 0.000 0.838 109 S HN 0.413 nan 8.310 nan 0.000 0.462 110 I N 1.391 121.862 120.570 -0.164 0.000 2.113 110 I HA -0.194 3.976 4.170 0.000 0.000 0.238 110 I C 2.158 178.138 176.117 -0.229 0.000 1.070 110 I CA 1.144 62.199 61.300 -0.409 0.000 1.332 110 I CB -0.535 37.284 38.000 -0.301 0.000 1.044 110 I HN 0.261 nan 8.210 nan 0.000 0.402 111 L N 0.352 121.482 121.223 -0.156 0.000 2.043 111 L HA -0.257 4.083 4.340 0.000 0.000 0.212 111 L C 2.818 179.597 176.870 -0.153 0.000 1.075 111 L CA 1.542 56.272 54.840 -0.182 0.000 0.752 111 L CB -0.696 41.177 42.059 -0.310 0.000 0.891 111 L HN 0.290 nan 8.230 nan 0.000 0.432 112 R N -0.665 119.740 120.500 -0.158 0.000 2.081 112 R HA -0.239 4.101 4.340 0.000 0.000 0.235 112 R C 2.512 178.798 176.300 -0.023 0.000 1.131 112 R CA 1.659 57.700 56.100 -0.097 0.000 0.960 112 R CB -0.459 29.756 30.300 -0.141 0.000 0.856 112 R HN 0.270 nan 8.270 nan 0.000 0.436 113 Y N 0.785 121.008 120.300 -0.128 0.000 2.081 113 Y HA -0.343 4.207 4.550 0.000 0.000 0.280 113 Y C 2.284 178.165 175.900 -0.032 0.000 1.163 113 Y CA 1.759 59.809 58.100 -0.085 0.000 1.135 113 Y CB -0.781 37.595 38.460 -0.140 0.000 0.970 113 Y HN 0.144 nan 8.280 nan 0.000 0.498 114 C N 0.710 119.875 119.300 -0.226 0.000 2.413 114 C HA -0.172 4.288 4.460 0.000 0.000 0.276 114 C C 3.094 178.053 174.990 -0.052 0.000 1.248 114 C CA 1.260 60.174 59.018 -0.173 0.000 1.742 114 C CB -1.932 25.733 27.740 -0.126 0.000 2.017 114 C HN 0.762 nan 8.230 nan 0.000 0.481 115 A N 0.966 123.743 122.820 -0.072 0.000 1.883 115 A HA -0.194 4.126 4.320 0.000 0.000 0.217 115 A C 2.115 179.686 177.584 -0.022 0.000 1.186 115 A CA 1.832 53.852 52.037 -0.028 0.000 0.624 115 A CB -0.531 18.451 19.000 -0.029 0.000 0.822 115 A HN 0.735 nan 8.150 nan 0.000 0.444 116 E N -0.234 119.929 120.200 -0.061 0.000 2.072 116 E HA -0.196 4.154 4.350 0.000 0.000 0.191 116 E C 2.008 178.532 176.600 -0.127 0.000 0.985 116 E CA 1.155 57.517 56.400 -0.065 0.000 0.801 116 E CB -0.296 29.380 29.700 -0.040 0.000 0.750 116 E HN 0.624 nan 8.360 nan 0.000 0.452 117 K N 0.155 120.414 120.400 -0.235 0.000 2.097 117 K HA -0.108 4.212 4.320 0.000 0.000 0.206 117 K C 1.454 177.804 176.600 -0.417 0.000 1.049 117 K CA 1.089 57.155 56.287 -0.369 0.000 0.933 117 K CB 0.003 32.170 32.500 -0.555 0.000 0.717 117 K HN 0.055 nan 8.250 nan 0.000 0.442 118 F N 0.791 120.638 119.950 -0.171 0.000 2.721 118 F HA 0.128 4.655 4.527 0.000 0.000 0.301 118 F C 0.080 175.823 175.800 -0.096 0.000 1.096 118 F CA -0.187 57.736 58.000 -0.127 0.000 1.308 118 F CB 0.657 39.576 39.000 -0.136 0.000 1.086 118 F HN -0.035 nan 8.300 nan 0.000 0.587 119 Q N 0.704 120.525 119.800 0.035 0.000 2.470 119 Q HA -0.191 4.149 4.340 0.000 0.000 0.294 119 Q C -0.609 175.402 176.000 0.019 0.000 1.356 119 Q CA 0.745 56.553 55.803 0.007 0.000 0.805 119 Q CB -2.419 26.312 28.738 -0.011 0.000 1.157 119 Q HN 0.462 nan 8.270 nan 0.000 0.431 120 I N 0.799 121.381 120.570 0.020 0.000 2.509 120 I HA 0.331 4.501 4.170 0.000 0.000 0.293 120 I C -1.991 174.115 176.117 -0.018 0.000 1.020 120 I CA -2.436 58.864 61.300 -0.002 0.000 1.088 120 I CB 1.989 39.981 38.000 -0.012 0.000 1.267 120 I HN -0.188 nan 8.210 nan 0.000 0.430 121 P HA -0.017 nan 4.420 nan 0.000 0.263 121 P C 0.559 177.844 177.300 -0.026 0.000 1.195 121 P CA -0.225 62.858 63.100 -0.028 0.000 0.762 121 P CB 0.598 32.283 31.700 -0.025 0.000 0.799 122 L N 4.657 125.871 121.223 -0.014 0.000 2.042 122 L HA -0.228 4.112 4.340 0.000 0.000 0.210 122 L C 1.755 178.667 176.870 0.069 0.000 1.076 122 L CA 2.047 56.904 54.840 0.027 0.000 0.749 122 L CB -1.023 41.081 42.059 0.075 0.000 0.893 122 L HN 0.274 nan 8.230 nan 0.000 0.432 123 E N -0.307 119.915 120.200 0.036 0.000 2.171 123 E HA -0.223 4.127 4.350 0.000 0.000 0.197 123 E C 2.127 178.670 176.600 -0.095 0.000 0.997 123 E CA 1.333 57.723 56.400 -0.016 0.000 0.810 123 E CB -0.167 29.524 29.700 -0.015 0.000 0.738 123 E HN 0.516 nan 8.360 nan 0.000 0.467 124 E N -0.044 120.116 120.200 -0.065 0.000 2.051 124 E HA -0.162 4.188 4.350 0.000 0.000 0.192 124 E C 1.979 178.505 176.600 -0.123 0.000 0.991 124 E CA 0.692 57.044 56.400 -0.080 0.000 0.799 124 E CB -0.142 29.524 29.700 -0.056 0.000 0.748 124 E HN 0.189 nan 8.360 nan 0.000 0.449 125 L N 0.126 121.270 121.223 -0.132 0.000 2.012 125 L HA -0.204 4.136 4.340 0.000 0.000 0.210 125 L C 2.326 179.030 176.870 -0.278 0.000 1.073 125 L CA 1.585 56.313 54.840 -0.186 0.000 0.748 125 L CB -1.476 40.461 42.059 -0.204 0.000 0.891 125 L HN 0.218 nan 8.230 nan 0.000 0.431 126 Y N 0.068 120.120 120.300 -0.413 0.000 2.165 126 Y HA -0.280 4.270 4.550 0.000 0.000 0.286 126 Y C 2.553 177.836 175.900 -1.028 0.000 1.155 126 Y CA 1.610 59.203 58.100 -0.845 0.000 1.164 126 Y CB -0.218 37.550 38.460 -1.153 0.000 0.978 126 Y HN 0.160 nan 8.280 nan 0.000 0.513 127 K N -0.942 119.121 120.400 -0.561 0.000 2.097 127 K HA -0.132 4.188 4.320 0.000 0.000 0.206 127 K C 1.920 178.530 176.600 0.017 0.000 1.049 127 K CA 1.861 58.045 56.287 -0.172 0.000 0.933 127 K CB -0.227 32.258 32.500 -0.026 0.000 0.717 127 K HN 0.428 nan 8.250 nan 0.000 0.442 128 T N -2.314 112.217 114.554 -0.039 0.000 2.990 128 T HA 0.173 4.523 4.350 0.000 0.000 0.250 128 T C 1.546 176.275 174.700 0.048 0.000 1.041 128 T CA -0.183 61.929 62.100 0.021 0.000 1.010 128 T CB 0.283 69.146 68.868 -0.008 0.000 1.003 128 T HN -0.128 nan 8.240 nan 0.000 0.499 129 I N 1.385 121.961 120.570 0.009 0.000 3.523 129 I HA 0.465 4.635 4.170 0.000 0.000 0.244 129 I C 2.879 179.080 176.117 0.140 0.000 1.110 129 I CA 0.866 62.225 61.300 0.100 0.000 1.517 129 I CB -1.429 36.617 38.000 0.075 0.000 1.505 129 I HN 0.299 nan 8.210 nan 0.000 0.460 130 A N 0.429 123.257 122.820 0.013 0.000 1.929 130 A HA -0.152 4.168 4.320 0.000 0.000 0.216 130 A C 2.012 179.779 177.584 0.305 0.000 1.176 130 A CA 1.070 53.152 52.037 0.076 0.000 0.628 130 A CB -0.729 18.207 19.000 -0.107 0.000 0.816 130 A HN 0.497 nan 8.150 nan 0.000 0.444 131 W N 0.050 121.456 121.300 0.178 0.000 2.441 131 W HA 0.071 4.731 4.660 0.000 0.000 0.302 131 W C -0.810 175.788 176.519 0.131 0.000 1.191 131 W CA 1.076 58.519 57.345 0.163 0.000 1.327 131 W CB -2.176 27.386 29.460 0.170 0.000 1.128 131 W HN 0.292 nan 8.180 nan 0.000 0.522 132 P HA -0.131 nan 4.420 nan 0.000 0.218 132 P C 2.016 179.457 177.300 0.235 0.000 1.149 132 P CA 1.590 64.837 63.100 0.244 0.000 0.817 132 P CB -0.257 31.564 31.700 0.203 0.000 0.785 133 L N -1.034 120.346 121.223 0.260 0.000 2.056 133 L HA -0.139 4.201 4.340 0.000 0.000 0.207 133 L C 2.409 179.475 176.870 0.326 0.000 1.078 133 L CA 1.428 56.446 54.840 0.295 0.000 0.749 133 L CB -1.005 41.187 42.059 0.222 0.000 0.901 133 L HN -0.018 nan 8.230 nan 0.000 0.433 134 S N -0.424 115.431 115.700 0.258 0.000 2.383 134 S HA -0.206 4.264 4.470 0.000 0.000 0.229 134 S C 2.022 176.713 174.600 0.151 0.000 1.030 134 S CA 1.196 59.519 58.200 0.205 0.000 1.002 134 S CB -0.251 63.049 63.200 0.168 0.000 0.829 134 S HN 0.327 nan 8.310 nan 0.000 0.467 135 R N 0.721 121.304 120.500 0.138 0.000 2.139 135 R HA -0.070 4.270 4.340 0.000 0.000 0.243 135 R C 2.076 178.388 176.300 0.019 0.000 1.145 135 R CA 1.356 57.499 56.100 0.073 0.000 0.976 135 R CB -0.070 30.279 30.300 0.081 0.000 0.866 135 R HN 0.284 nan 8.270 nan 0.000 0.449 136 K N -1.615 118.794 120.400 0.015 0.000 2.284 136 K HA 0.051 4.371 4.320 0.000 0.000 0.198 136 K C 0.567 176.906 176.600 -0.435 0.000 1.048 136 K CA 0.683 56.833 56.287 -0.230 0.000 0.987 136 K CB 0.487 32.792 32.500 -0.325 0.000 0.800 136 K HN 0.058 nan 8.250 nan 0.000 0.486 137 F N -1.125 118.840 119.950 0.025 0.000 2.729 137 F HA 0.280 4.807 4.527 0.000 0.000 0.315 137 F C 1.342 177.171 175.800 0.048 0.000 1.102 137 F CA 0.018 58.034 58.000 0.026 0.000 1.204 137 F CB 1.313 40.322 39.000 0.016 0.000 1.052 137 F HN 0.110 nan 8.300 nan 0.000 0.551 138 G N 0.214 109.112 108.800 0.162 0.000 3.078 138 G HA2 -0.328 3.632 3.960 0.000 0.000 0.227 138 G HA3 -0.328 3.632 3.960 0.000 0.000 0.227 138 G C 0.159 175.149 174.900 0.149 0.000 1.306 138 G CA 0.660 45.833 45.100 0.120 0.000 0.841 138 G HN 0.458 nan 8.290 nan 0.000 0.530 139 H N 0.229 119.369 119.070 0.117 0.000 2.782 139 H HA 0.649 5.205 4.556 0.000 0.000 0.347 139 H C 1.193 176.555 175.328 0.058 0.000 1.038 139 H CA 0.468 56.575 56.048 0.097 0.000 1.255 139 H CB 1.476 31.285 29.762 0.078 0.000 1.623 139 H HN 0.534 nan 8.280 nan 0.000 0.525 140 A N 4.453 127.397 122.820 0.208 0.000 1.958 140 A HA -0.283 4.037 4.320 0.000 0.000 0.221 140 A C 1.827 179.201 177.584 -0.349 0.000 1.178 140 A CA 1.860 53.838 52.037 -0.100 0.000 0.642 140 A CB -1.062 17.775 19.000 -0.271 0.000 0.816 140 A HN 0.814 nan 8.150 nan 0.000 0.453 141 Y N 1.001 121.206 120.300 -0.158 0.000 2.151 141 Y HA -0.274 4.276 4.550 0.000 0.000 0.284 141 Y C 2.342 178.125 175.900 -0.195 0.000 1.166 141 Y CA 2.363 60.276 58.100 -0.311 0.000 1.163 141 Y CB 0.002 38.243 38.460 -0.365 0.000 0.974 141 Y HN 0.404 nan 8.280 nan 0.000 0.511 142 E N 0.094 120.323 120.200 0.048 0.000 2.150 142 E HA -0.149 4.201 4.350 0.000 0.000 0.193 142 E C 2.395 178.838 176.600 -0.262 0.000 0.985 142 E CA 0.955 57.353 56.400 -0.002 0.000 0.814 142 E CB -0.711 29.070 29.700 0.136 0.000 0.752 142 E HN 0.599 nan 8.360 nan 0.000 0.466 143 A N 1.379 123.934 122.820 -0.441 0.000 1.877 143 A HA -0.148 4.173 4.320 0.000 0.000 0.216 143 A C 2.007 179.287 177.584 -0.505 0.000 1.186 143 A CA 1.066 52.520 52.037 -0.972 0.000 0.620 143 A CB -0.711 17.828 19.000 -0.768 0.000 0.822 143 A HN 0.097 nan 8.150 nan 0.000 0.443 144 F N 0.447 120.112 119.950 -0.475 0.000 2.095 144 F HA -0.161 4.366 4.527 0.000 0.000 0.298 144 F C 2.238 177.821 175.800 -0.362 0.000 1.104 144 F CA 1.382 59.166 58.000 -0.361 0.000 1.232 144 F CB -0.954 37.885 39.000 -0.269 0.000 0.987 144 F HN 0.313 nan 8.300 nan 0.000 0.475 145 K N 0.109 120.383 120.400 -0.210 0.000 2.009 145 K HA -0.186 4.134 4.320 0.000 0.000 0.210 145 K C 2.035 178.539 176.600 -0.162 0.000 1.049 145 K CA 1.223 57.385 56.287 -0.208 0.000 0.929 145 K CB -0.303 32.080 32.500 -0.196 0.000 0.714 145 K HN 0.058 nan 8.250 nan 0.000 0.440 146 L N 1.797 122.895 121.223 -0.208 0.000 2.191 146 L HA -0.131 4.209 4.340 0.000 0.000 0.212 146 L C 2.583 179.326 176.870 -0.211 0.000 1.103 146 L CA 2.000 56.732 54.840 -0.180 0.000 0.769 146 L CB -1.406 40.548 42.059 -0.175 0.000 0.908 146 L HN 0.430 nan 8.230 nan 0.000 0.438 147 S N -0.965 114.544 115.700 -0.318 0.000 2.442 147 S HA -0.133 4.337 4.470 0.000 0.000 0.236 147 S C 2.034 176.567 174.600 -0.110 0.000 1.007 147 S CA 0.690 58.690 58.200 -0.334 0.000 0.965 147 S CB -0.491 62.374 63.200 -0.558 0.000 0.773 147 S HN 0.434 nan 8.310 nan 0.000 0.504 148 I N 0.837 121.358 120.570 -0.082 0.000 2.179 148 I HA -0.085 4.086 4.170 0.000 0.000 0.242 148 I C 2.429 178.535 176.117 -0.019 0.000 1.088 148 I CA 1.604 62.885 61.300 -0.031 0.000 1.357 148 I CB -0.236 37.740 38.000 -0.040 0.000 1.051 148 I HN 0.335 nan 8.210 nan 0.000 0.409 149 I N -0.694 119.858 120.570 -0.031 0.000 3.728 149 I HA -0.004 4.166 4.170 0.000 0.000 0.307 149 I C -0.056 176.056 176.117 -0.008 0.000 1.276 149 I CA 0.543 61.834 61.300 -0.014 0.000 1.285 149 I CB 0.399 38.392 38.000 -0.012 0.000 1.038 149 I HN 0.147 nan 8.210 nan 0.000 0.445 150 D N 0.471 120.858 120.400 -0.022 0.000 2.318 150 D HA 0.074 4.714 4.640 0.000 0.000 0.233 150 D C 0.425 176.713 176.300 -0.021 0.000 1.348 150 D CA -0.161 53.833 54.000 -0.011 0.000 0.983 150 D CB 0.929 41.723 40.800 -0.009 0.000 1.416 150 D HN 0.078 nan 8.370 nan 0.000 0.558 151 E N 0.232 120.462 120.200 0.049 0.000 2.267 151 E HA -0.138 4.212 4.350 0.000 0.000 0.197 151 E C 1.729 178.415 176.600 0.144 0.000 0.998 151 E CA 1.374 57.866 56.400 0.153 0.000 0.830 151 E CB 0.301 30.104 29.700 0.171 0.000 0.751 151 E HN 0.550 nan 8.360 nan 0.000 0.491 152 T N -2.197 112.398 114.554 0.069 0.000 3.113 152 T HA -0.023 4.327 4.350 0.000 0.000 0.263 152 T C 1.862 176.597 174.700 0.057 0.000 1.143 152 T CA 0.309 62.458 62.100 0.081 0.000 1.090 152 T CB -0.109 68.798 68.868 0.065 0.000 0.922 152 T HN -0.060 nan 8.240 nan 0.000 0.521 153 V N 0.138 120.015 119.914 -0.061 0.000 2.453 153 V HA -0.188 3.932 4.120 0.000 0.000 0.252 153 V C 2.131 178.129 176.094 -0.160 0.000 1.068 153 V CA 1.797 64.002 62.300 -0.159 0.000 1.070 153 V CB -0.873 30.607 31.823 -0.573 0.000 0.664 153 V HN 0.708 nan 8.190 nan 0.000 0.461 154 W N -0.351 120.982 121.300 0.054 0.000 2.584 154 W HA 0.062 4.722 4.660 0.000 0.000 0.264 154 W C 1.286 177.832 176.519 0.044 0.000 1.264 154 W CA -0.334 57.030 57.345 0.032 0.000 1.306 154 W CB 0.082 29.536 29.460 -0.010 0.000 1.110 154 W HN 0.144 nan 8.180 nan 0.000 0.606 155 E N 0.006 120.352 120.200 0.243 0.000 2.502 155 E HA 0.167 4.517 4.350 0.000 0.000 0.261 155 E C 1.266 177.956 176.600 0.150 0.000 0.974 155 E CA 1.527 58.025 56.400 0.163 0.000 0.936 155 E CB 0.318 30.086 29.700 0.114 0.000 0.926 155 E HN 0.233 nan 8.360 nan 0.000 0.459 156 G N 4.122 112.994 108.800 0.121 0.000 2.336 156 G HA2 -0.257 3.703 3.960 0.000 0.000 0.233 156 G HA3 -0.257 3.703 3.960 0.000 0.000 0.233 156 G C 0.232 175.201 174.900 0.115 0.000 1.053 156 G CA -0.001 45.161 45.100 0.104 0.000 0.625 156 G HN 0.518 nan 8.290 nan 0.000 0.511 157 I N 2.200 122.865 120.570 0.159 0.000 2.587 157 I HA 0.238 4.408 4.170 0.000 0.000 0.284 157 I C 0.387 176.558 176.117 0.090 0.000 1.134 157 I CA 0.437 61.834 61.300 0.161 0.000 1.410 157 I CB 0.650 38.817 38.000 0.278 0.000 1.392 157 I HN 0.284 nan 8.210 nan 0.000 0.545 158 E N 8.600 128.835 120.200 0.058 0.000 2.121 158 E HA 0.301 4.651 4.350 0.000 0.000 0.255 158 E C -2.134 174.458 176.600 -0.015 0.000 0.906 158 E CA -1.584 54.825 56.400 0.015 0.000 0.745 158 E CB 1.181 30.892 29.700 0.019 0.000 1.155 158 E HN 0.411 nan 8.360 nan 0.000 0.424 159 P HA 0.151 nan 4.420 nan 0.000 0.276 159 P C -2.161 175.079 177.300 -0.100 0.000 1.261 159 P CA -1.308 61.731 63.100 -0.102 0.000 0.800 159 P CB 0.738 32.331 31.700 -0.179 0.000 1.066 160 P HA -0.029 nan 4.420 nan 0.000 0.216 160 P C 0.286 177.519 177.300 -0.113 0.000 1.150 160 P CA 1.447 64.489 63.100 -0.097 0.000 0.837 160 P CB 0.169 31.809 31.700 -0.100 0.000 0.786 161 S N -1.527 114.068 115.700 -0.176 0.000 2.536 161 S HA 0.209 4.679 4.470 0.000 0.000 0.287 161 S C 0.693 175.157 174.600 -0.226 0.000 1.101 161 S CA -0.754 57.335 58.200 -0.186 0.000 0.950 161 S CB 1.793 64.856 63.200 -0.230 0.000 1.056 161 S HN -0.133 nan 8.310 nan 0.000 0.481 162 K N 1.775 122.073 120.400 -0.170 0.000 2.103 162 K HA -0.158 4.162 4.320 0.000 0.000 0.207 162 K C 0.580 177.043 176.600 -0.229 0.000 1.048 162 K CA 1.778 57.959 56.287 -0.176 0.000 0.930 162 K CB -0.160 32.272 32.500 -0.114 0.000 0.716 162 K HN 0.604 nan 8.250 nan 0.000 0.444 163 D N 0.214 120.475 120.400 -0.233 0.000 2.123 163 D HA -0.122 4.518 4.640 0.000 0.000 0.200 163 D C 1.887 177.810 176.300 -0.628 0.000 0.976 163 D CA 0.628 54.481 54.000 -0.245 0.000 0.831 163 D CB -0.217 40.590 40.800 0.011 0.000 0.974 163 D HN 0.003 nan 8.370 nan 0.000 0.469 164 V N 1.103 120.408 119.914 -1.013 0.000 2.469 164 V HA -0.210 3.910 4.120 0.000 0.000 0.251 164 V C 2.353 178.074 176.094 -0.621 0.000 1.064 164 V CA 1.154 62.743 62.300 -1.185 0.000 1.066 164 V CB -0.206 31.062 31.823 -0.925 0.000 0.667 164 V HN 0.063 nan 8.190 nan 0.000 0.461 165 L N -0.003 120.923 121.223 -0.494 0.000 2.109 165 L HA -0.088 4.252 4.340 0.000 0.000 0.207 165 L C 1.982 178.568 176.870 -0.473 0.000 1.086 165 L CA 2.165 56.707 54.840 -0.496 0.000 0.760 165 L CB -0.650 41.119 42.059 -0.484 0.000 0.910 165 L HN 0.344 nan 8.230 nan 0.000 0.437 166 D N -0.907 119.285 120.400 -0.348 0.000 2.144 166 D HA -0.202 4.438 4.640 0.000 0.000 0.200 166 D C 2.067 178.278 176.300 -0.148 0.000 0.978 166 D CA 1.067 54.927 54.000 -0.233 0.000 0.833 166 D CB 0.104 40.817 40.800 -0.145 0.000 0.961 166 D HN 0.370 nan 8.370 nan 0.000 0.470 167 E N 0.049 120.177 120.200 -0.119 0.000 2.106 167 E HA -0.110 4.240 4.350 0.000 0.000 0.192 167 E C 1.841 178.456 176.600 0.025 0.000 0.984 167 E CA 0.476 56.900 56.400 0.041 0.000 0.806 167 E CB -0.210 29.606 29.700 0.194 0.000 0.750 167 E HN 0.206 nan 8.360 nan 0.000 0.458 168 L N 0.890 122.028 121.223 -0.143 0.000 2.027 168 L HA -0.044 4.296 4.340 0.000 0.000 0.206 168 L C 2.191 178.956 176.870 -0.174 0.000 1.074 168 L CA 1.962 56.689 54.840 -0.189 0.000 0.745 168 L CB -0.546 41.303 42.059 -0.350 0.000 0.898 168 L HN 0.021 nan 8.230 nan 0.000 0.433 169 K N -0.503 119.737 120.400 -0.266 0.000 2.103 169 K HA -0.190 4.130 4.320 0.000 0.000 0.207 169 K C 1.965 178.532 176.600 -0.055 0.000 1.048 169 K CA 1.840 58.018 56.287 -0.181 0.000 0.930 169 K CB -0.136 32.171 32.500 -0.322 0.000 0.716 169 K HN 0.536 nan 8.250 nan 0.000 0.444 170 N N -0.703 117.974 118.700 -0.039 0.000 2.250 170 N HA -0.149 4.591 4.740 0.000 0.000 0.181 170 N C 1.691 177.212 175.510 0.019 0.000 1.017 170 N CA 0.780 53.828 53.050 -0.004 0.000 0.866 170 N CB -0.087 38.404 38.487 0.006 0.000 0.985 170 N HN 0.203 nan 8.380 nan 0.000 0.429 171 Y N 2.167 122.432 120.300 -0.058 0.000 2.224 171 Y HA -0.060 4.490 4.550 0.000 0.000 0.289 171 Y C 2.153 178.006 175.900 -0.078 0.000 1.146 171 Y CA 1.153 59.216 58.100 -0.062 0.000 1.182 171 Y CB -0.236 38.201 38.460 -0.038 0.000 0.983 171 Y HN -0.023 nan 8.280 nan 0.000 0.524 172 I N -0.694 119.945 120.570 0.113 0.000 2.567 172 I HA -0.237 3.933 4.170 0.000 0.000 0.257 172 I C 0.864 176.971 176.117 -0.017 0.000 1.184 172 I CA 1.006 62.329 61.300 0.038 0.000 1.451 172 I CB -0.316 37.655 38.000 -0.049 0.000 1.089 172 I HN 0.020 nan 8.210 nan 0.000 0.441 173 S N 2.174 117.851 115.700 -0.038 0.000 4.183 173 S HA 0.088 4.558 4.470 0.000 0.000 0.195 173 S C 0.909 175.448 174.600 -0.103 0.000 1.421 173 S CA -0.360 57.806 58.200 -0.057 0.000 0.920 173 S CB -0.386 62.789 63.200 -0.042 0.000 1.525 173 S HN 0.435 nan 8.310 nan 0.000 0.447 174 K N 0.953 121.284 120.400 -0.115 0.000 2.409 174 K HA 0.723 5.043 4.320 0.000 0.000 0.237 174 K C 0.740 177.284 176.600 -0.093 0.000 1.083 174 K CA -0.006 56.187 56.287 -0.157 0.000 0.914 174 K CB -0.222 32.140 32.500 -0.229 0.000 1.300 174 K HN 0.345 nan 8.250 nan 0.000 0.454 175 R N 0.000 120.464 120.500 -0.060 0.000 2.786 175 R HA 0.000 4.340 4.340 0.000 0.000 0.208 175 R CA 0.000 56.082 56.100 -0.030 0.000 0.921 175 R CB 0.000 30.281 30.300 -0.032 0.000 0.687 175 R HN 0.000 nan 8.270 nan 0.000 0.535