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 3cnb_1_A DATA FIRST_RESID 66 DATA SEQUENCE FSILIIEDDK EFADMLTQFL ENLFPYAKIK IAYNPFDAGD LLHTVKPDVV DATA SEQUENCE MLDLMMVGMD GFSICHRIKS TPATANIIVI AMTGALTDDN VSRIVALGAE DATA SEQUENCE TCFGKPLNFT LLEKTIKQLV EQKK 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 66 F HA 0.000 nan 4.527 nan 0.000 0.279 66 F C 0.000 175.751 175.800 -0.081 0.000 0.967 66 F CA 0.000 57.953 58.000 -0.078 0.000 1.383 66 F CB 0.000 38.927 39.000 -0.121 0.000 1.145 67 S N 6.522 121.787 115.700 -0.723 0.000 2.557 67 S HA 0.824 5.294 4.470 -0.000 0.000 0.291 67 S C -1.298 172.912 174.600 -0.650 0.000 1.116 67 S CA -0.481 57.385 58.200 -0.557 0.000 0.992 67 S CB 1.249 64.300 63.200 -0.247 0.000 1.028 67 S HN 0.565 nan 8.310 nan 0.000 0.484 68 I N 4.492 124.756 120.570 -0.511 0.000 2.465 68 I HA 0.473 4.643 4.170 -0.000 0.000 0.291 68 I C -0.758 175.228 176.117 -0.218 0.000 1.014 68 I CA -0.668 60.415 61.300 -0.361 0.000 1.093 68 I CB 1.853 39.658 38.000 -0.325 0.000 1.267 68 I HN 0.403 nan 8.210 nan 0.000 0.431 69 L N 7.337 128.460 121.223 -0.167 0.000 2.296 69 L HA 0.597 4.937 4.340 -0.000 0.000 0.286 69 L C -0.925 175.875 176.870 -0.116 0.000 1.023 69 L CA -0.627 54.132 54.840 -0.136 0.000 0.812 69 L CB 1.435 43.419 42.059 -0.124 0.000 1.223 69 L HN 0.572 nan 8.230 nan 0.000 0.421 70 I N 6.007 126.501 120.570 -0.126 0.000 2.321 70 I HA 0.312 4.481 4.170 -0.000 0.000 0.291 70 I C -0.176 175.868 176.117 -0.122 0.000 0.998 70 I CA -0.269 60.962 61.300 -0.114 0.000 1.227 70 I CB 1.676 39.599 38.000 -0.130 0.000 1.368 70 I HN 0.459 nan 8.210 nan 0.000 0.466 71 I N 6.560 127.084 120.570 -0.078 0.000 2.306 71 I HA 0.344 4.514 4.170 -0.000 0.000 0.288 71 I C -0.342 175.768 176.117 -0.012 0.000 1.036 71 I CA -0.063 61.203 61.300 -0.057 0.000 1.221 71 I CB 0.801 38.775 38.000 -0.043 0.000 1.385 71 I HN 0.521 nan 8.210 nan 0.000 0.472 72 E N 4.838 125.037 120.200 -0.002 0.000 2.506 72 E HA 0.119 4.469 4.350 -0.000 0.000 0.308 72 E C -0.546 176.141 176.600 0.145 0.000 0.931 72 E CA -0.526 55.923 56.400 0.081 0.000 0.800 72 E CB 0.952 30.720 29.700 0.114 0.000 1.292 72 E HN 0.516 nan 8.360 nan 0.000 0.401 73 D N 2.133 122.631 120.400 0.164 0.000 2.347 73 D HA -0.022 4.618 4.640 -0.000 0.000 0.213 73 D C 0.098 176.526 176.300 0.213 0.000 0.985 73 D CA 0.008 54.131 54.000 0.206 0.000 0.879 73 D CB 0.191 41.076 40.800 0.142 0.000 0.919 73 D HN 0.305 nan 8.370 nan 0.000 0.526 74 D N 1.108 121.634 120.400 0.210 0.000 2.344 74 D HA 0.003 4.643 4.640 -0.000 0.000 0.253 74 D C 1.096 177.557 176.300 0.267 0.000 1.255 74 D CA -0.168 53.955 54.000 0.206 0.000 0.894 74 D CB 1.010 41.931 40.800 0.201 0.000 1.067 74 D HN -0.196 nan 8.370 nan 0.000 0.492 75 K N 3.250 123.772 120.400 0.204 0.000 2.026 75 K HA -0.140 4.179 4.320 -0.000 0.000 0.208 75 K C 1.399 178.111 176.600 0.187 0.000 1.048 75 K CA 1.085 57.495 56.287 0.205 0.000 0.929 75 K CB 0.175 32.681 32.500 0.009 0.000 0.713 75 K HN 0.575 nan 8.250 nan 0.000 0.439 76 E N -0.696 119.593 120.200 0.149 0.000 2.077 76 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 76 E C 1.925 178.628 176.600 0.172 0.000 0.989 76 E CA 1.053 57.533 56.400 0.132 0.000 0.800 76 E CB -0.193 29.576 29.700 0.115 0.000 0.746 76 E HN 0.196 nan 8.360 nan 0.000 0.452 77 F N 1.335 121.332 119.950 0.077 0.000 2.146 77 F HA -0.105 4.422 4.527 -0.000 0.000 0.298 77 F C 2.167 178.024 175.800 0.095 0.000 1.096 77 F CA 1.298 59.349 58.000 0.084 0.000 1.275 77 F CB -0.371 38.674 39.000 0.075 0.000 1.008 77 F HN -0.075 nan 8.300 nan 0.000 0.480 78 A N -0.155 122.689 122.820 0.040 0.000 1.972 78 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 78 A C 1.874 179.415 177.584 -0.073 0.000 1.169 78 A CA 2.040 54.042 52.037 -0.059 0.000 0.635 78 A CB -0.880 18.172 19.000 0.086 0.000 0.810 78 A HN 0.429 nan 8.150 nan 0.000 0.446 79 D N -1.032 119.374 120.400 0.011 0.000 2.194 79 D HA -0.075 4.565 4.640 -0.000 0.000 0.204 79 D C 1.895 178.171 176.300 -0.039 0.000 0.964 79 D CA 1.319 55.326 54.000 0.012 0.000 0.846 79 D CB -0.299 40.532 40.800 0.051 0.000 0.962 79 D HN 0.602 nan 8.370 nan 0.000 0.490 80 M N 0.009 119.560 119.600 -0.081 0.000 2.123 80 M HA -0.103 4.377 4.480 -0.000 0.000 0.263 80 M C 1.900 178.126 176.300 -0.123 0.000 1.069 80 M CA 1.044 56.281 55.300 -0.105 0.000 1.133 80 M CB 0.003 32.550 32.600 -0.089 0.000 1.356 80 M HN 0.014 nan 8.290 nan 0.000 0.415 81 L N 0.687 121.752 121.223 -0.264 0.000 2.079 81 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 81 L C 2.096 178.970 176.870 0.007 0.000 1.081 81 L CA 2.220 56.973 54.840 -0.145 0.000 0.752 81 L CB -1.058 40.734 42.059 -0.445 0.000 0.896 81 L HN 0.386 nan 8.230 nan 0.000 0.433 82 T N -1.300 113.222 114.554 -0.053 0.000 2.737 82 T HA -0.219 4.130 4.350 -0.000 0.000 0.265 82 T C 1.762 176.468 174.700 0.011 0.000 1.038 82 T CA 1.531 63.619 62.100 -0.020 0.000 1.144 82 T CB -0.165 68.679 68.868 -0.040 0.000 0.866 82 T HN 0.331 nan 8.240 nan 0.000 0.434 83 Q N 0.466 120.270 119.800 0.006 0.000 2.050 83 Q HA -0.029 4.311 4.340 -0.000 0.000 0.202 83 Q C 1.870 177.879 176.000 0.015 0.000 0.980 83 Q CA 1.434 57.236 55.803 -0.001 0.000 0.840 83 Q CB -0.771 27.959 28.738 -0.014 0.000 0.898 83 Q HN 0.527 nan 8.270 nan 0.000 0.424 84 F N 0.060 119.951 119.950 -0.098 0.000 2.091 84 F HA -0.203 4.324 4.527 -0.000 0.000 0.299 84 F C 1.562 177.343 175.800 -0.032 0.000 1.103 84 F CA 1.605 59.555 58.000 -0.084 0.000 1.228 84 F CB -0.174 38.787 39.000 -0.065 0.000 0.984 84 F HN 0.130 nan 8.300 nan 0.000 0.477 85 L N -0.365 120.903 121.223 0.075 0.000 2.217 85 L HA -0.121 4.219 4.340 -0.000 0.000 0.211 85 L C 2.266 179.151 176.870 0.026 0.000 1.107 85 L CA 1.114 55.987 54.840 0.055 0.000 0.783 85 L CB -0.665 41.518 42.059 0.208 0.000 0.919 85 L HN 0.173 nan 8.230 nan 0.000 0.442 86 E N 0.101 120.293 120.200 -0.013 0.000 2.106 86 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 86 E C 1.822 178.358 176.600 -0.106 0.000 0.984 86 E CA 0.885 57.267 56.400 -0.030 0.000 0.806 86 E CB -0.039 29.639 29.700 -0.038 0.000 0.750 86 E HN 0.455 nan 8.360 nan 0.000 0.458 87 N N 1.150 119.744 118.700 -0.176 0.000 2.069 87 N HA -0.170 4.570 4.740 -0.000 0.000 0.191 87 N C 1.857 177.174 175.510 -0.321 0.000 1.031 87 N CA 0.867 53.775 53.050 -0.236 0.000 0.852 87 N CB -0.373 37.953 38.487 -0.269 0.000 1.018 87 N HN 0.141 nan 8.380 nan 0.000 0.423 88 L N -0.977 119.952 121.223 -0.490 0.000 2.056 88 L HA -0.003 4.337 4.340 -0.000 0.000 0.207 88 L C -0.186 176.260 176.870 -0.707 0.000 1.078 88 L CA 1.032 55.441 54.840 -0.718 0.000 0.749 88 L CB 0.038 41.478 42.059 -1.032 0.000 0.901 88 L HN 0.043 nan 8.230 nan 0.000 0.433 89 F N -0.994 118.920 119.950 -0.061 0.000 2.564 89 F HA 0.306 4.833 4.527 -0.000 0.000 0.368 89 F C -1.769 174.021 175.800 -0.017 0.000 1.127 89 F CA -1.586 56.435 58.000 0.036 0.000 1.170 89 F CB 0.589 39.699 39.000 0.184 0.000 1.397 89 F HN -0.160 nan 8.300 nan 0.000 0.493 90 P HA -0.130 nan 4.420 nan 0.000 0.225 90 P C 0.467 177.553 177.300 -0.357 0.000 1.148 90 P CA 1.442 64.397 63.100 -0.240 0.000 0.779 90 P CB -0.047 31.395 31.700 -0.430 0.000 0.780 91 Y N -1.543 118.833 120.300 0.126 0.000 2.467 91 Y HA 0.447 4.997 4.550 -0.000 0.000 0.250 91 Y C 1.319 177.289 175.900 0.117 0.000 1.155 91 Y CA -0.690 57.472 58.100 0.103 0.000 1.249 91 Y CB -0.461 38.054 38.460 0.092 0.000 1.146 91 Y HN -0.174 nan 8.280 nan 0.000 0.524 92 A N 1.860 124.831 122.820 0.252 0.000 2.351 92 A HA 0.396 4.716 4.320 -0.000 0.000 0.257 92 A C 0.192 177.770 177.584 -0.010 0.000 1.087 92 A CA -0.685 51.419 52.037 0.110 0.000 0.798 92 A CB 0.202 19.227 19.000 0.041 0.000 1.033 92 A HN 0.339 nan 8.150 nan 0.000 0.488 93 K N 2.310 122.650 120.400 -0.100 0.000 2.211 93 K HA 0.588 4.908 4.320 -0.000 0.000 0.275 93 K C -1.143 175.362 176.600 -0.159 0.000 1.024 93 K CA -0.369 55.860 56.287 -0.097 0.000 0.887 93 K CB 0.954 33.415 32.500 -0.066 0.000 1.084 93 K HN 0.449 nan 8.250 nan 0.000 0.463 94 I N 3.280 123.783 120.570 -0.112 0.000 2.378 94 I HA 0.357 4.527 4.170 -0.000 0.000 0.291 94 I C -0.321 175.735 176.117 -0.101 0.000 0.992 94 I CA -0.904 60.325 61.300 -0.119 0.000 1.154 94 I CB 1.432 39.387 38.000 -0.075 0.000 1.315 94 I HN 0.616 nan 8.210 nan 0.000 0.448 95 K N 6.610 126.939 120.400 -0.119 0.000 2.375 95 K HA 0.684 5.004 4.320 -0.000 0.000 0.249 95 K C -0.842 175.666 176.600 -0.154 0.000 0.942 95 K CA -0.760 55.459 56.287 -0.113 0.000 0.806 95 K CB 3.202 35.644 32.500 -0.097 0.000 1.227 95 K HN 0.486 nan 8.250 nan 0.000 0.430 96 I N 1.234 121.682 120.570 -0.203 0.000 2.404 96 I HA 0.370 4.540 4.170 -0.000 0.000 0.293 96 I C -0.225 175.667 176.117 -0.375 0.000 0.992 96 I CA -0.945 60.138 61.300 -0.361 0.000 1.149 96 I CB 1.978 39.602 38.000 -0.627 0.000 1.315 96 I HN 0.518 nan 8.210 nan 0.000 0.446 97 A N 5.191 127.828 122.820 -0.306 0.000 2.258 97 A HA 0.504 4.824 4.320 -0.000 0.000 0.316 97 A C -0.507 176.967 177.584 -0.182 0.000 1.279 97 A CA -0.314 51.614 52.037 -0.182 0.000 0.876 97 A CB 0.099 19.048 19.000 -0.085 0.000 1.170 97 A HN 0.727 nan 8.150 nan 0.000 0.520 98 Y N 1.514 121.840 120.300 0.042 0.000 2.482 98 Y HA 0.093 4.643 4.550 -0.000 0.000 0.270 98 Y C 0.835 176.767 175.900 0.054 0.000 1.152 98 Y CA 0.590 58.718 58.100 0.046 0.000 1.292 98 Y CB 0.078 38.564 38.460 0.043 0.000 1.070 98 Y HN 0.894 nan 8.280 nan 0.000 0.528 99 N N -3.135 115.677 118.700 0.186 0.000 2.610 99 N HA 0.304 5.043 4.740 -0.000 0.000 0.264 99 N C -2.809 172.778 175.510 0.128 0.000 1.348 99 N CA -2.040 51.102 53.050 0.154 0.000 0.819 99 N CB 1.379 39.965 38.487 0.164 0.000 1.521 99 N HN -0.419 nan 8.380 nan 0.000 0.497 100 P HA -0.042 nan 4.420 nan 0.000 0.218 100 P C 0.778 178.145 177.300 0.113 0.000 1.148 100 P CA 0.877 64.037 63.100 0.099 0.000 0.822 100 P CB 0.007 31.766 31.700 0.098 0.000 0.784 101 F N 1.055 121.029 119.950 0.039 0.000 2.113 101 F HA -0.149 4.378 4.527 -0.000 0.000 0.297 101 F C 1.667 177.490 175.800 0.038 0.000 1.103 101 F CA 1.598 59.620 58.000 0.037 0.000 1.248 101 F CB -0.592 38.429 39.000 0.035 0.000 0.999 101 F HN -0.216 nan 8.300 nan 0.000 0.475 102 D N 0.715 121.246 120.400 0.219 0.000 2.149 102 D HA -0.180 4.460 4.640 -0.000 0.000 0.198 102 D C 2.381 178.660 176.300 -0.034 0.000 0.990 102 D CA 1.421 55.484 54.000 0.106 0.000 0.839 102 D CB -0.706 40.193 40.800 0.165 0.000 0.948 102 D HN 0.403 nan 8.370 nan 0.000 0.460 103 A N 0.782 123.586 122.820 -0.026 0.000 1.883 103 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 103 A C 2.422 179.945 177.584 -0.101 0.000 1.186 103 A CA 2.264 54.266 52.037 -0.059 0.000 0.624 103 A CB -1.191 17.791 19.000 -0.031 0.000 0.822 103 A HN 0.313 nan 8.150 nan 0.000 0.444 104 G N -0.487 108.230 108.800 -0.139 0.000 2.440 104 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.218 104 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.218 104 G C 1.352 176.170 174.900 -0.136 0.000 1.154 104 G CA 1.553 46.562 45.100 -0.152 0.000 0.767 104 G HN 0.568 nan 8.290 nan 0.000 0.552 105 D N -0.027 120.202 120.400 -0.286 0.000 2.091 105 D HA -0.040 4.600 4.640 -0.000 0.000 0.199 105 D C 2.379 178.647 176.300 -0.054 0.000 0.980 105 D CA 0.410 54.275 54.000 -0.226 0.000 0.831 105 D CB -0.274 40.298 40.800 -0.378 0.000 0.987 105 D HN 0.113 nan 8.370 nan 0.000 0.460 106 L N 0.757 121.937 121.223 -0.072 0.000 2.201 106 L HA 0.019 4.359 4.340 -0.000 0.000 0.212 106 L C 2.397 179.218 176.870 -0.082 0.000 1.105 106 L CA 0.704 55.511 54.840 -0.055 0.000 0.775 106 L CB -0.778 41.245 42.059 -0.060 0.000 0.913 106 L HN 0.236 nan 8.230 nan 0.000 0.440 107 L N -0.968 120.180 121.223 -0.126 0.000 2.064 107 L HA -0.344 3.995 4.340 -0.000 0.000 0.216 107 L C 2.659 179.357 176.870 -0.288 0.000 1.077 107 L CA 1.643 56.345 54.840 -0.230 0.000 0.766 107 L CB -0.360 41.500 42.059 -0.330 0.000 0.890 107 L HN 0.490 nan 8.230 nan 0.000 0.435 108 H N -1.746 117.277 119.070 -0.078 0.000 2.355 108 H HA -0.051 4.505 4.556 -0.000 0.000 0.303 108 H C 2.240 177.536 175.328 -0.052 0.000 1.061 108 H CA 1.919 57.930 56.048 -0.062 0.000 1.368 108 H CB -0.238 29.485 29.762 -0.065 0.000 1.412 108 H HN 0.460 nan 8.280 nan 0.000 0.523 109 T N -1.125 113.468 114.554 0.064 0.000 2.985 109 T HA 0.002 4.352 4.350 -0.000 0.000 0.266 109 T C 2.099 176.796 174.700 -0.006 0.000 1.076 109 T CA 0.695 62.811 62.100 0.027 0.000 1.135 109 T CB -0.633 68.248 68.868 0.021 0.000 0.890 109 T HN 0.004 nan 8.240 nan 0.000 0.480 110 V N 0.776 120.671 119.914 -0.031 0.000 3.052 110 V HA 0.196 4.316 4.120 -0.000 0.000 0.254 110 V C 0.622 176.677 176.094 -0.064 0.000 1.100 110 V CA 0.182 62.449 62.300 -0.054 0.000 1.112 110 V CB -0.881 30.896 31.823 -0.076 0.000 0.738 110 V HN 0.551 nan 8.190 nan 0.000 0.469 111 K N 0.159 120.521 120.400 -0.063 0.000 4.007 111 K HA -0.160 4.159 4.320 -0.000 0.000 0.279 111 K C -2.442 174.108 176.600 -0.083 0.000 0.919 111 K CA 0.252 56.499 56.287 -0.067 0.000 0.800 111 K CB -1.335 31.142 32.500 -0.038 0.000 1.572 111 K HN 0.429 nan 8.250 nan 0.000 0.443 112 P HA 0.070 nan 4.420 nan 0.000 0.277 112 P C -0.188 177.055 177.300 -0.096 0.000 1.240 112 P CA -0.185 62.836 63.100 -0.131 0.000 0.798 112 P CB 0.818 32.435 31.700 -0.139 0.000 0.979 113 D N -0.024 120.316 120.400 -0.101 0.000 2.301 113 D HA 0.062 4.702 4.640 -0.000 0.000 0.206 113 D C 0.217 176.531 176.300 0.024 0.000 0.979 113 D CA 1.002 55.011 54.000 0.015 0.000 0.874 113 D CB 0.571 41.485 40.800 0.190 0.000 0.968 113 D HN 0.109 nan 8.370 nan 0.000 0.510 114 V N 1.621 121.508 119.914 -0.045 0.000 2.638 114 V HA 0.298 4.418 4.120 -0.000 0.000 0.306 114 V C -0.285 175.769 176.094 -0.067 0.000 1.052 114 V CA -0.996 61.291 62.300 -0.021 0.000 0.885 114 V CB 2.622 34.457 31.823 0.020 0.000 0.999 114 V HN -0.060 nan 8.190 nan 0.000 0.424 115 V N 4.785 124.674 119.914 -0.043 0.000 2.448 115 V HA 0.651 4.771 4.120 -0.000 0.000 0.295 115 V C -0.436 175.639 176.094 -0.031 0.000 1.025 115 V CA -0.631 61.637 62.300 -0.054 0.000 0.859 115 V CB 1.845 33.629 31.823 -0.066 0.000 0.988 115 V HN 0.776 nan 8.190 nan 0.000 0.431 116 M N 6.774 126.352 119.600 -0.038 0.000 2.084 116 M HA 0.457 4.937 4.480 -0.000 0.000 0.351 116 M C -0.819 175.467 176.300 -0.023 0.000 1.240 116 M CA -0.332 54.954 55.300 -0.024 0.000 1.083 116 M CB 0.796 33.375 32.600 -0.035 0.000 1.593 116 M HN 0.736 nan 8.290 nan 0.000 0.463 117 L N 4.436 125.650 121.223 -0.015 0.000 2.294 117 L HA 0.416 4.756 4.340 -0.000 0.000 0.283 117 L C -0.681 176.175 176.870 -0.024 0.000 1.015 117 L CA -0.214 54.609 54.840 -0.029 0.000 0.831 117 L CB 0.988 43.017 42.059 -0.051 0.000 1.217 117 L HN 0.527 nan 8.230 nan 0.000 0.420 118 D N 4.003 124.400 120.400 -0.004 0.000 2.339 118 D HA 0.135 4.775 4.640 -0.000 0.000 0.256 118 D C 0.808 177.083 176.300 -0.043 0.000 1.214 118 D CA 0.115 54.116 54.000 0.002 0.000 0.877 118 D CB 0.837 41.666 40.800 0.049 0.000 1.111 118 D HN 0.627 nan 8.370 nan 0.000 0.478 119 L N 3.430 124.601 121.223 -0.087 0.000 2.650 119 L HA 0.098 4.438 4.340 -0.000 0.000 0.235 119 L C 1.216 178.061 176.870 -0.042 0.000 1.149 119 L CA 0.354 55.105 54.840 -0.148 0.000 0.887 119 L CB -0.277 41.606 42.059 -0.293 0.000 1.021 119 L HN 0.529 nan 8.230 nan 0.000 0.441 120 M N -0.516 119.079 119.600 -0.008 0.000 2.625 120 M HA 0.193 4.673 4.480 -0.000 0.000 0.396 120 M C 0.146 176.464 176.300 0.029 0.000 1.174 120 M CA -0.099 55.214 55.300 0.021 0.000 0.898 120 M CB 0.950 33.557 32.600 0.013 0.000 1.450 120 M HN 0.170 nan 8.290 nan 0.000 0.522 121 M N 2.305 121.923 119.600 0.030 0.000 2.252 121 M HA 0.156 4.636 4.480 -0.000 0.000 0.348 121 M C -0.555 175.775 176.300 0.050 0.000 1.334 121 M CA 0.239 55.566 55.300 0.046 0.000 1.071 121 M CB 0.657 33.284 32.600 0.045 0.000 1.763 121 M HN -0.079 nan 8.290 nan 0.000 0.452 122 V N 6.212 126.158 119.914 0.053 0.000 2.521 122 V HA 0.321 4.441 4.120 -0.000 0.000 0.286 122 V C 1.170 177.297 176.094 0.055 0.000 1.034 122 V CA 1.054 63.384 62.300 0.051 0.000 1.045 122 V CB 0.239 32.089 31.823 0.046 0.000 0.974 122 V HN 1.194 nan 8.190 nan 0.000 0.480 123 G N 4.342 113.175 108.800 0.054 0.000 2.132 123 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.234 123 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.234 123 G C -0.200 174.738 174.900 0.062 0.000 0.989 123 G CA 0.339 45.473 45.100 0.057 0.000 0.676 123 G HN 1.086 nan 8.290 nan 0.000 0.522 124 M N -1.427 118.210 119.600 0.062 0.000 2.470 124 M HA 0.719 5.199 4.480 -0.000 0.000 0.285 124 M C -1.763 174.579 176.300 0.071 0.000 1.213 124 M CA -1.091 54.246 55.300 0.062 0.000 0.901 124 M CB 2.233 34.865 32.600 0.052 0.000 1.718 124 M HN -0.080 nan 8.290 nan 0.000 0.469 125 D N 1.998 122.448 120.400 0.084 0.000 2.411 125 D HA 0.362 5.002 4.640 -0.000 0.000 0.225 125 D C 1.054 177.417 176.300 0.106 0.000 1.156 125 D CA 0.259 54.337 54.000 0.129 0.000 0.874 125 D CB 1.580 42.462 40.800 0.137 0.000 1.034 125 D HN 0.873 nan 8.370 nan 0.000 0.502 126 G N 2.702 111.527 108.800 0.041 0.000 2.432 126 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.219 126 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.219 126 G C 1.259 176.073 174.900 -0.144 0.000 1.135 126 G CA 0.379 45.414 45.100 -0.108 0.000 0.767 126 G HN 0.492 nan 8.290 nan 0.000 0.550 127 F N 1.012 120.981 119.950 0.031 0.000 2.146 127 F HA 0.005 4.532 4.527 -0.000 0.000 0.298 127 F C 3.058 178.893 175.800 0.058 0.000 1.096 127 F CA 1.300 59.319 58.000 0.032 0.000 1.275 127 F CB -0.499 38.508 39.000 0.013 0.000 1.008 127 F HN 0.144 nan 8.300 nan 0.000 0.480 128 S N 0.198 116.047 115.700 0.247 0.000 2.355 128 S HA -0.138 4.332 4.470 -0.000 0.000 0.222 128 S C 2.058 176.745 174.600 0.145 0.000 1.031 128 S CA 1.069 59.385 58.200 0.192 0.000 0.993 128 S CB -0.436 62.852 63.200 0.146 0.000 0.859 128 S HN 0.139 nan 8.310 nan 0.000 0.453 129 I N 0.935 121.557 120.570 0.086 0.000 2.163 129 I HA -0.186 3.983 4.170 -0.000 0.000 0.243 129 I C 2.682 178.815 176.117 0.026 0.000 1.085 129 I CA 1.042 62.363 61.300 0.035 0.000 1.347 129 I CB -0.747 37.257 38.000 0.006 0.000 1.044 129 I HN 0.447 nan 8.210 nan 0.000 0.408 130 C N -0.039 119.281 119.300 0.034 0.000 2.432 130 C HA -0.262 4.198 4.460 -0.000 0.000 0.277 130 C C 2.998 178.044 174.990 0.093 0.000 1.249 130 C CA 1.592 60.632 59.018 0.035 0.000 1.725 130 C CB -1.139 26.610 27.740 0.015 0.000 2.028 130 C HN 0.646 nan 8.230 nan 0.000 0.477 131 H N 0.958 120.047 119.070 0.031 0.000 2.319 131 H HA -0.105 4.451 4.556 -0.000 0.000 0.299 131 H C 2.498 177.837 175.328 0.019 0.000 1.092 131 H CA 2.416 58.484 56.048 0.034 0.000 1.302 131 H CB -0.521 29.272 29.762 0.052 0.000 1.373 131 H HN 0.392 nan 8.280 nan 0.000 0.497 132 R N 0.609 121.065 120.500 -0.074 0.000 2.091 132 R HA -0.111 4.229 4.340 -0.000 0.000 0.238 132 R C 2.403 178.639 176.300 -0.107 0.000 1.136 132 R CA 1.780 57.800 56.100 -0.133 0.000 0.959 132 R CB -0.615 29.655 30.300 -0.049 0.000 0.856 132 R HN 0.484 nan 8.270 nan 0.000 0.437 133 I N 1.095 121.626 120.570 -0.066 0.000 2.142 133 I HA -0.261 3.908 4.170 -0.000 0.000 0.240 133 I C 2.144 178.226 176.117 -0.060 0.000 1.078 133 I CA 1.372 62.632 61.300 -0.067 0.000 1.343 133 I CB -0.175 37.792 38.000 -0.056 0.000 1.046 133 I HN -0.002 nan 8.210 nan 0.000 0.405 134 K N 0.431 120.807 120.400 -0.039 0.000 2.418 134 K HA 0.062 4.382 4.320 -0.000 0.000 0.195 134 K C 1.747 178.326 176.600 -0.035 0.000 1.035 134 K CA 0.993 57.269 56.287 -0.017 0.000 1.003 134 K CB -0.064 32.452 32.500 0.027 0.000 0.793 134 K HN 0.403 nan 8.250 nan 0.000 0.494 135 S N -0.862 114.776 115.700 -0.102 0.000 2.539 135 S HA 0.122 4.592 4.470 -0.000 0.000 0.221 135 S C 0.506 175.048 174.600 -0.097 0.000 0.987 135 S CA -0.539 57.590 58.200 -0.119 0.000 0.929 135 S CB 0.283 63.322 63.200 -0.268 0.000 0.832 135 S HN -0.096 nan 8.310 nan 0.000 0.492 136 T N 4.134 118.639 114.554 -0.082 0.000 2.771 136 T HA 0.413 4.763 4.350 -0.000 0.000 0.281 136 T C -2.088 172.590 174.700 -0.037 0.000 0.982 136 T CA -1.426 60.641 62.100 -0.056 0.000 0.978 136 T CB 1.666 70.503 68.868 -0.053 0.000 0.930 136 T HN -0.125 nan 8.240 nan 0.000 0.447 137 P HA -0.205 nan 4.420 nan 0.000 0.217 137 P C 1.444 178.735 177.300 -0.016 0.000 1.158 137 P CA 1.147 64.237 63.100 -0.015 0.000 0.887 137 P CB 0.111 31.806 31.700 -0.009 0.000 0.792 138 A N -1.179 121.633 122.820 -0.013 0.000 2.015 138 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 138 A C 1.926 179.490 177.584 -0.033 0.000 1.163 138 A CA 2.255 54.285 52.037 -0.013 0.000 0.646 138 A CB -1.449 17.555 19.000 0.007 0.000 0.806 138 A HN 0.382 nan 8.150 nan 0.000 0.448 139 T N -4.694 109.832 114.554 -0.047 0.000 3.040 139 T HA 0.528 4.877 4.350 -0.000 0.000 0.266 139 T C 1.582 176.253 174.700 -0.047 0.000 1.005 139 T CA 0.739 62.799 62.100 -0.066 0.000 0.906 139 T CB 0.263 69.069 68.868 -0.103 0.000 1.082 139 T HN 0.422 nan 8.240 nan 0.000 0.531 140 A N 2.848 125.648 122.820 -0.034 0.000 1.978 140 A HA -0.089 4.231 4.320 -0.000 0.000 0.220 140 A C 2.170 179.746 177.584 -0.014 0.000 1.170 140 A CA 1.277 53.300 52.037 -0.023 0.000 0.636 140 A CB -0.599 18.391 19.000 -0.017 0.000 0.810 140 A HN 0.490 nan 8.150 nan 0.000 0.448 141 N N -0.208 118.484 118.700 -0.014 0.000 2.398 141 N HA 0.125 4.865 4.740 -0.000 0.000 0.188 141 N C 0.192 175.700 175.510 -0.003 0.000 1.122 141 N CA 0.122 53.168 53.050 -0.006 0.000 0.866 141 N CB -0.040 38.445 38.487 -0.004 0.000 0.970 141 N HN 0.491 nan 8.380 nan 0.000 0.462 142 I N 1.835 122.397 120.570 -0.014 0.000 2.683 142 I HA -0.037 4.133 4.170 -0.000 0.000 0.286 142 I C 0.446 176.564 176.117 0.001 0.000 1.175 142 I CA 0.047 61.339 61.300 -0.013 0.000 1.429 142 I CB 0.472 38.449 38.000 -0.039 0.000 1.371 142 I HN -0.183 nan 8.210 nan 0.000 0.569 143 I N 7.264 127.844 120.570 0.017 0.000 2.363 143 I HA 0.086 4.256 4.170 -0.000 0.000 0.292 143 I C -0.118 176.014 176.117 0.025 0.000 1.075 143 I CA -0.109 61.209 61.300 0.030 0.000 1.333 143 I CB 0.624 38.655 38.000 0.052 0.000 1.415 143 I HN 0.217 nan 8.210 nan 0.000 0.502 144 V N 8.373 128.301 119.914 0.023 0.000 2.370 144 V HA 0.377 4.497 4.120 -0.000 0.000 0.279 144 V C 0.173 176.291 176.094 0.041 0.000 1.029 144 V CA -0.377 61.933 62.300 0.018 0.000 0.870 144 V CB 1.320 33.145 31.823 0.004 0.000 0.984 144 V HN 0.468 nan 8.190 nan 0.000 0.451 145 I N 4.749 125.349 120.570 0.050 0.000 2.354 145 I HA 0.575 4.745 4.170 -0.000 0.000 0.286 145 I C 0.634 176.796 176.117 0.076 0.000 1.007 145 I CA -0.362 60.997 61.300 0.098 0.000 1.167 145 I CB 1.581 39.658 38.000 0.129 0.000 1.320 145 I HN 0.662 nan 8.210 nan 0.000 0.458 146 A N 8.184 131.047 122.820 0.072 0.000 2.351 146 A HA 0.808 5.128 4.320 -0.000 0.000 0.257 146 A C -0.185 177.456 177.584 0.094 0.000 1.087 146 A CA -0.137 51.916 52.037 0.027 0.000 0.798 146 A CB 0.497 19.471 19.000 -0.044 0.000 1.033 146 A HN 0.756 nan 8.150 nan 0.000 0.488 147 M N 0.887 120.515 119.600 0.045 0.000 2.518 147 M HA 0.614 5.093 4.480 -0.000 0.000 0.300 147 M C -0.444 175.860 176.300 0.005 0.000 1.175 147 M CA -0.345 54.995 55.300 0.068 0.000 0.890 147 M CB 2.584 35.230 32.600 0.077 0.000 1.710 147 M HN 0.692 nan 8.290 nan 0.000 0.453 148 T N 0.132 114.686 114.554 -0.000 0.000 2.840 148 T HA 0.565 4.915 4.350 -0.000 0.000 0.317 148 T C 0.440 175.119 174.700 -0.035 0.000 1.401 148 T CA 0.004 62.091 62.100 -0.022 0.000 1.028 148 T CB 1.761 70.623 68.868 -0.011 0.000 1.317 148 T HN 0.849 nan 8.240 nan 0.000 0.495 149 G N 1.580 110.356 108.800 -0.041 0.000 2.733 149 G HA2 0.355 4.315 3.960 -0.000 0.000 0.213 149 G HA3 0.355 4.315 3.960 -0.000 0.000 0.213 149 G C 0.785 175.671 174.900 -0.024 0.000 1.351 149 G CA 0.473 45.543 45.100 -0.049 0.000 0.853 149 G HN 1.139 nan 8.290 nan 0.000 0.590 150 A N 0.508 123.324 122.820 -0.007 0.000 2.545 150 A HA 0.515 4.835 4.320 -0.000 0.000 0.297 150 A C 0.298 177.891 177.584 0.014 0.000 1.340 150 A CA -0.242 51.797 52.037 0.003 0.000 1.016 150 A CB -0.527 18.477 19.000 0.008 0.000 1.122 150 A HN 0.376 nan 8.150 nan 0.000 0.537 151 L N 3.399 124.626 121.223 0.006 0.000 2.534 151 L HA 0.145 4.485 4.340 -0.000 0.000 0.271 151 L C 1.114 177.992 176.870 0.013 0.000 1.178 151 L CA 0.252 55.098 54.840 0.011 0.000 0.907 151 L CB 0.367 42.423 42.059 -0.006 0.000 1.164 151 L HN 0.869 nan 8.230 nan 0.000 0.482 152 T N -1.758 112.811 114.554 0.026 0.000 2.942 152 T HA 0.270 4.620 4.350 -0.000 0.000 0.289 152 T C 0.552 175.263 174.700 0.019 0.000 1.044 152 T CA -0.933 61.178 62.100 0.017 0.000 1.023 152 T CB 2.025 70.904 68.868 0.018 0.000 1.123 152 T HN 0.420 nan 8.240 nan 0.000 0.512 153 D N 0.105 120.510 120.400 0.008 0.000 2.234 153 D HA -0.027 4.613 4.640 -0.000 0.000 0.205 153 D C 1.378 177.685 176.300 0.012 0.000 0.962 153 D CA 0.931 54.934 54.000 0.006 0.000 0.855 153 D CB -0.048 40.750 40.800 -0.004 0.000 0.951 153 D HN 0.758 nan 8.370 nan 0.000 0.500 154 D N 0.461 120.866 120.400 0.008 0.000 2.097 154 D HA -0.128 4.512 4.640 -0.000 0.000 0.195 154 D C 1.709 178.026 176.300 0.029 0.000 0.989 154 D CA 0.927 54.926 54.000 -0.001 0.000 0.827 154 D CB 0.158 40.944 40.800 -0.025 0.000 0.966 154 D HN -0.085 nan 8.370 nan 0.000 0.456 155 N N -0.295 118.450 118.700 0.074 0.000 2.120 155 N HA -0.115 4.625 4.740 -0.000 0.000 0.188 155 N C 1.931 177.581 175.510 0.234 0.000 1.024 155 N CA 0.675 53.856 53.050 0.219 0.000 0.852 155 N CB -0.464 38.176 38.487 0.255 0.000 1.003 155 N HN 0.135 nan 8.380 nan 0.000 0.424 156 V N 0.804 120.785 119.914 0.111 0.000 2.261 156 V HA -0.198 3.921 4.120 -0.000 0.000 0.246 156 V C 2.260 178.394 176.094 0.066 0.000 1.047 156 V CA 1.654 63.992 62.300 0.064 0.000 1.015 156 V CB -0.748 31.083 31.823 0.013 0.000 0.642 156 V HN 0.271 nan 8.190 nan 0.000 0.446 157 S N -0.818 114.913 115.700 0.051 0.000 2.370 157 S HA -0.200 4.270 4.470 -0.000 0.000 0.226 157 S C 2.107 176.742 174.600 0.059 0.000 1.033 157 S CA 1.524 59.747 58.200 0.037 0.000 1.011 157 S CB -0.305 62.904 63.200 0.015 0.000 0.852 157 S HN 0.495 nan 8.310 nan 0.000 0.457 158 R N 0.097 120.653 120.500 0.094 0.000 2.062 158 R HA 0.015 4.355 4.340 -0.000 0.000 0.231 158 R C 2.286 178.723 176.300 0.227 0.000 1.136 158 R CA 1.282 57.456 56.100 0.124 0.000 0.948 158 R CB -0.502 29.840 30.300 0.071 0.000 0.845 158 R HN 0.291 nan 8.270 nan 0.000 0.430 159 I N 0.549 121.300 120.570 0.301 0.000 2.226 159 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 159 I C 1.990 178.158 176.117 0.085 0.000 1.100 159 I CA 1.264 62.663 61.300 0.165 0.000 1.374 159 I CB -0.049 37.942 38.000 -0.015 0.000 1.057 159 I HN -0.091 nan 8.210 nan 0.000 0.413 160 V N 0.789 120.743 119.914 0.068 0.000 2.343 160 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 160 V C 2.638 178.760 176.094 0.046 0.000 1.051 160 V CA 1.764 64.090 62.300 0.043 0.000 1.036 160 V CB -1.341 30.496 31.823 0.024 0.000 0.654 160 V HN 0.543 nan 8.190 nan 0.000 0.451 161 A N -0.584 122.265 122.820 0.049 0.000 2.015 161 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 161 A C 2.068 179.679 177.584 0.046 0.000 1.163 161 A CA 1.301 53.360 52.037 0.036 0.000 0.646 161 A CB -0.466 18.547 19.000 0.021 0.000 0.806 161 A HN 0.536 nan 8.150 nan 0.000 0.448 162 L N -1.637 119.628 121.223 0.069 0.000 2.599 162 L HA 0.173 4.513 4.340 -0.000 0.000 0.230 162 L C 1.699 178.640 176.870 0.118 0.000 1.141 162 L CA 0.645 55.544 54.840 0.098 0.000 0.877 162 L CB 0.023 42.157 42.059 0.125 0.000 1.009 162 L HN 0.588 nan 8.230 nan 0.000 0.447 163 G N -0.865 107.982 108.800 0.078 0.000 2.255 163 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.196 163 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.196 163 G C 0.413 175.339 174.900 0.042 0.000 0.998 163 G CA -0.212 44.924 45.100 0.061 0.000 0.656 163 G HN 0.393 nan 8.290 nan 0.000 0.490 164 A N 0.620 123.463 122.820 0.038 0.000 2.498 164 A HA 0.565 4.885 4.320 -0.000 0.000 0.239 164 A C 1.426 179.029 177.584 0.033 0.000 1.068 164 A CA 0.941 52.995 52.037 0.029 0.000 0.766 164 A CB 0.345 19.354 19.000 0.015 0.000 1.003 164 A HN 0.226 nan 8.150 nan 0.000 0.497 165 E N 0.087 120.311 120.200 0.041 0.000 2.150 165 E HA -0.006 4.344 4.350 -0.000 0.000 0.193 165 E C 0.769 177.385 176.600 0.027 0.000 0.985 165 E CA 1.557 57.982 56.400 0.041 0.000 0.814 165 E CB -0.001 29.735 29.700 0.060 0.000 0.752 165 E HN 0.737 nan 8.360 nan 0.000 0.466 166 T N -1.735 112.838 114.554 0.031 0.000 2.686 166 T HA 0.267 4.617 4.350 -0.000 0.000 0.308 166 T C -2.089 172.614 174.700 0.004 0.000 1.667 166 T CA -0.597 61.493 62.100 -0.016 0.000 0.987 166 T CB 1.114 69.939 68.868 -0.071 0.000 1.652 166 T HN 0.111 nan 8.240 nan 0.000 0.496 167 C N 2.402 121.658 119.300 -0.074 0.000 2.481 167 C HA 0.819 5.279 4.460 -0.000 0.000 0.324 167 C C -1.326 173.595 174.990 -0.116 0.000 1.170 167 C CA -0.790 58.217 59.018 -0.018 0.000 1.361 167 C CB -0.652 27.078 27.740 -0.018 0.000 1.977 167 C HN 0.730 nan 8.230 nan 0.000 0.459 168 F N 3.917 123.841 119.950 -0.043 0.000 2.408 168 F HA 0.559 5.086 4.527 -0.000 0.000 0.344 168 F C 1.216 176.976 175.800 -0.066 0.000 1.112 168 F CA 0.370 58.334 58.000 -0.059 0.000 1.096 168 F CB 1.511 40.462 39.000 -0.082 0.000 1.129 168 F HN 0.811 nan 8.300 nan 0.000 0.486 169 G N 2.678 111.520 108.800 0.069 0.000 2.572 169 G HA2 0.403 4.363 3.960 -0.000 0.000 0.261 169 G HA3 0.403 4.363 3.960 -0.000 0.000 0.261 169 G C -0.971 173.934 174.900 0.008 0.000 1.197 169 G CA -0.729 44.384 45.100 0.021 0.000 0.870 169 G HN 0.537 nan 8.290 nan 0.000 0.548 170 K N 1.266 121.638 120.400 -0.046 0.000 2.182 170 K HA 0.371 4.691 4.320 -0.000 0.000 0.262 170 K C -2.153 174.407 176.600 -0.067 0.000 0.957 170 K CA -1.318 54.907 56.287 -0.104 0.000 0.842 170 K CB 1.854 34.230 32.500 -0.207 0.000 1.099 170 K HN 0.370 nan 8.250 nan 0.000 0.438 171 P HA 0.096 nan 4.420 nan 0.000 0.276 171 P C -0.637 176.649 177.300 -0.023 0.000 1.230 171 P CA -0.526 62.547 63.100 -0.046 0.000 0.776 171 P CB 0.624 32.332 31.700 0.013 0.000 0.888 172 L N 2.866 124.052 121.223 -0.062 0.000 2.455 172 L HA 0.097 4.437 4.340 -0.000 0.000 0.272 172 L C 0.772 177.531 176.870 -0.185 0.000 1.174 172 L CA -0.141 54.590 54.840 -0.182 0.000 0.869 172 L CB 0.073 41.855 42.059 -0.463 0.000 1.130 172 L HN 0.391 nan 8.230 nan 0.000 0.474 173 N N 4.364 123.037 118.700 -0.045 0.000 2.415 173 N HA 0.007 4.747 4.740 -0.000 0.000 0.250 173 N C 0.503 175.965 175.510 -0.080 0.000 1.127 173 N CA 0.261 53.328 53.050 0.028 0.000 0.945 173 N CB 0.318 38.874 38.487 0.115 0.000 1.196 173 N HN 0.530 nan 8.380 nan 0.000 0.499 174 F N 1.207 121.095 119.950 -0.104 0.000 2.325 174 F HA -0.074 4.453 4.527 -0.000 0.000 0.299 174 F C 2.291 178.060 175.800 -0.052 0.000 1.090 174 F CA 0.778 58.604 58.000 -0.290 0.000 1.392 174 F CB -0.036 38.621 39.000 -0.572 0.000 1.053 174 F HN 0.379 nan 8.300 nan 0.000 0.521 175 T N 0.603 115.271 114.554 0.190 0.000 2.674 175 T HA -0.206 4.144 4.350 -0.000 0.000 0.265 175 T C 2.004 176.809 174.700 0.176 0.000 1.039 175 T CA 1.374 63.582 62.100 0.180 0.000 1.150 175 T CB -0.573 68.374 68.868 0.132 0.000 0.864 175 T HN 0.119 nan 8.240 nan 0.000 0.427 176 L N 1.145 122.474 121.223 0.177 0.000 2.046 176 L HA 0.038 4.378 4.340 -0.000 0.000 0.208 176 L C 2.191 179.248 176.870 0.312 0.000 1.077 176 L CA 1.473 56.449 54.840 0.226 0.000 0.747 176 L CB -0.939 41.261 42.059 0.235 0.000 0.896 176 L HN 0.200 nan 8.230 nan 0.000 0.432 177 L N -0.327 121.037 121.223 0.235 0.000 2.046 177 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 177 L C 2.524 179.514 176.870 0.199 0.000 1.077 177 L CA 1.962 56.821 54.840 0.030 0.000 0.747 177 L CB -0.941 40.829 42.059 -0.481 0.000 0.896 177 L HN 0.467 nan 8.230 nan 0.000 0.432 178 E N 0.090 120.471 120.200 0.301 0.000 2.049 178 E HA -0.344 4.006 4.350 -0.000 0.000 0.198 178 E C 2.247 178.950 176.600 0.172 0.000 1.007 178 E CA 2.028 58.603 56.400 0.291 0.000 0.809 178 E CB -0.060 29.832 29.700 0.319 0.000 0.749 178 E HN 0.513 nan 8.360 nan 0.000 0.450 179 K N -0.318 120.181 120.400 0.164 0.000 2.026 179 K HA -0.085 4.235 4.320 -0.000 0.000 0.208 179 K C 2.182 178.871 176.600 0.147 0.000 1.048 179 K CA 2.061 58.426 56.287 0.130 0.000 0.929 179 K CB -0.347 32.223 32.500 0.117 0.000 0.713 179 K HN 0.047 nan 8.250 nan 0.000 0.439 180 T N 1.171 115.840 114.554 0.193 0.000 2.643 180 T HA -0.144 4.206 4.350 -0.000 0.000 0.264 180 T C 1.786 176.604 174.700 0.197 0.000 1.045 180 T CA 1.588 63.813 62.100 0.207 0.000 1.155 180 T CB -0.298 68.769 68.868 0.332 0.000 0.863 180 T HN 0.270 nan 8.240 nan 0.000 0.420 181 I N 0.590 121.295 120.570 0.225 0.000 2.286 181 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 181 I C 2.384 178.666 176.117 0.275 0.000 1.115 181 I CA 1.484 62.934 61.300 0.250 0.000 1.392 181 I CB -0.081 38.108 38.000 0.314 0.000 1.065 181 I HN 0.171 nan 8.210 nan 0.000 0.418 182 K N 0.071 120.637 120.400 0.276 0.000 2.026 182 K HA -0.254 4.066 4.320 -0.000 0.000 0.208 182 K C 2.117 178.795 176.600 0.130 0.000 1.048 182 K CA 1.435 57.867 56.287 0.242 0.000 0.929 182 K CB -0.394 32.194 32.500 0.147 0.000 0.713 182 K HN 0.449 nan 8.250 nan 0.000 0.439 183 Q N 1.263 121.128 119.800 0.108 0.000 2.014 183 Q HA -0.190 4.150 4.340 -0.000 0.000 0.207 183 Q C 2.241 178.274 176.000 0.056 0.000 0.993 183 Q CA 1.627 57.473 55.803 0.072 0.000 0.850 183 Q CB -0.268 28.513 28.738 0.072 0.000 0.916 183 Q HN 0.325 nan 8.270 nan 0.000 0.417 184 L N -0.021 121.247 121.223 0.074 0.000 2.079 184 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 184 L C 2.567 179.448 176.870 0.018 0.000 1.081 184 L CA 0.804 55.677 54.840 0.055 0.000 0.752 184 L CB -0.456 41.651 42.059 0.080 0.000 0.896 184 L HN 0.085 nan 8.230 nan 0.000 0.433 185 V N -0.537 119.375 119.914 -0.004 0.000 2.358 185 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 185 V C 2.478 178.503 176.094 -0.115 0.000 1.047 185 V CA 1.745 63.971 62.300 -0.123 0.000 1.035 185 V CB -0.274 31.375 31.823 -0.290 0.000 0.658 185 V HN 0.366 nan 8.190 nan 0.000 0.452 186 E N 0.577 120.743 120.200 -0.056 0.000 2.072 186 E HA -0.222 4.128 4.350 -0.000 0.000 0.191 186 E C 2.182 178.765 176.600 -0.029 0.000 0.985 186 E CA 1.341 57.715 56.400 -0.043 0.000 0.801 186 E CB -0.303 29.390 29.700 -0.012 0.000 0.750 186 E HN 0.826 nan 8.360 nan 0.000 0.452 187 Q N -0.030 119.763 119.800 -0.011 0.000 2.500 187 Q HA -0.050 4.290 4.340 -0.000 0.000 0.213 187 Q C 1.599 177.593 176.000 -0.009 0.000 0.974 187 Q CA 1.099 56.900 55.803 -0.004 0.000 0.918 187 Q CB 0.133 28.876 28.738 0.008 0.000 0.980 187 Q HN -0.067 nan 8.270 nan 0.000 0.505 188 K N 0.897 121.285 120.400 -0.019 0.000 2.098 188 K HA 0.071 4.391 4.320 -0.000 0.000 0.203 188 K C 0.410 176.995 176.600 -0.026 0.000 1.051 188 K CA 0.704 56.979 56.287 -0.020 0.000 0.957 188 K CB 0.167 32.652 32.500 -0.024 0.000 0.738 188 K HN 0.330 nan 8.250 nan 0.000 0.447 189 K N 0.000 120.376 120.400 -0.040 0.000 2.780 189 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 189 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 189 K CB 0.000 32.466 32.500 -0.057 0.000 1.064 189 K HN 0.000 nan 8.250 nan 0.000 0.543