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 2h3n_1_B DATA FIRST_RESID 57 DATA SEQUENCE VTHVFGSGTQ LTVLSQPKAT PSVTLFPPSS EELQANKATL VcLMNDFYPG DATA SEQUENCE ILTVTWKADG TPITQGVEMT TPSKQSNNKY AASSYLSLTP EQWRSRRSYS DATA SEQUENCE cQVMHEGSTV EKTVAP 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 57 V HA 0.000 nan 4.120 nan 0.000 0.244 57 V C 0.000 176.067 176.094 -0.044 0.000 1.182 57 V CA 0.000 62.290 62.300 -0.017 0.000 1.235 57 V CB 0.000 31.805 31.823 -0.029 0.000 1.184 58 T N 3.069 117.559 114.554 -0.107 0.000 2.908 58 T HA 0.286 4.635 4.350 -0.001 0.000 0.301 58 T C 0.516 175.074 174.700 -0.238 0.000 1.019 58 T CA 1.269 63.193 62.100 -0.293 0.000 1.152 58 T CB 0.023 68.615 68.868 -0.461 0.000 0.966 58 T HN 0.697 nan 8.240 nan 0.000 0.540 59 H N -1.674 117.433 119.070 0.061 0.000 3.882 59 H HA -0.152 4.404 4.556 -0.001 0.000 0.165 59 H C 0.248 175.695 175.328 0.199 0.000 0.896 59 H CA 0.581 56.699 56.048 0.118 0.000 1.243 59 H CB -2.071 27.748 29.762 0.097 0.000 0.958 59 H HN 0.425 nan 8.280 nan 0.000 0.400 60 V N 2.563 122.607 119.914 0.216 0.000 2.555 60 V HA 0.109 4.228 4.120 -0.001 0.000 0.286 60 V C 0.798 177.056 176.094 0.272 0.000 1.044 60 V CA 0.116 62.550 62.300 0.224 0.000 1.026 60 V CB 0.301 32.195 31.823 0.118 0.000 0.981 60 V HN 0.031 nan 8.190 nan 0.000 0.480 61 F N 3.124 123.095 119.950 0.034 0.000 2.410 61 F HA 0.568 5.094 4.527 -0.001 0.000 0.348 61 F C 1.056 176.867 175.800 0.018 0.000 1.106 61 F CA -0.472 57.543 58.000 0.026 0.000 1.163 61 F CB 1.038 40.053 39.000 0.025 0.000 1.129 61 F HN 0.571 nan 8.300 nan 0.000 0.516 62 G N 1.750 110.591 108.800 0.068 0.000 2.539 62 G HA2 0.375 4.335 3.960 -0.001 0.000 0.258 62 G HA3 0.375 4.335 3.960 -0.001 0.000 0.258 62 G C -0.337 174.612 174.900 0.082 0.000 1.202 62 G CA -0.603 44.528 45.100 0.051 0.000 0.851 62 G HN 0.779 nan 8.290 nan 0.000 0.556 63 S N 0.138 115.877 115.700 0.064 0.000 2.558 63 S HA 0.413 4.883 4.470 -0.001 0.000 0.287 63 S C 0.936 175.570 174.600 0.056 0.000 1.321 63 S CA 0.006 58.245 58.200 0.064 0.000 1.048 63 S CB 0.974 64.200 63.200 0.043 0.000 0.844 63 S HN 1.043 nan 8.310 nan 0.000 0.512 64 G N 0.533 109.371 108.800 0.064 0.000 2.525 64 G HA2 0.565 4.525 3.960 -0.001 0.000 0.287 64 G HA3 0.565 4.525 3.960 -0.001 0.000 0.287 64 G C -0.854 174.067 174.900 0.036 0.000 1.350 64 G CA -0.753 44.379 45.100 0.053 0.000 1.039 64 G HN 0.815 nan 8.290 nan 0.000 0.513 65 T N 0.209 114.782 114.554 0.032 0.000 2.937 65 T HA 0.362 4.712 4.350 -0.001 0.000 0.297 65 T C -0.608 174.111 174.700 0.031 0.000 0.991 65 T CA -0.313 61.803 62.100 0.026 0.000 0.990 65 T CB 1.722 70.601 68.868 0.018 0.000 0.991 65 T HN 0.483 nan 8.240 nan 0.000 0.440 66 Q N 2.921 122.740 119.800 0.032 0.000 2.288 66 Q HA 0.536 4.876 4.340 -0.001 0.000 0.258 66 Q C -1.108 174.914 176.000 0.036 0.000 0.957 66 Q CA -0.558 55.267 55.803 0.037 0.000 0.919 66 Q CB 0.570 29.331 28.738 0.038 0.000 1.185 66 Q HN 0.553 nan 8.270 nan 0.000 0.408 67 L N 4.156 125.403 121.223 0.039 0.000 2.295 67 L HA 0.673 5.013 4.340 -0.001 0.000 0.285 67 L C -0.876 176.025 176.870 0.052 0.000 1.035 67 L CA 0.068 54.931 54.840 0.039 0.000 0.806 67 L CB 1.755 43.834 42.059 0.033 0.000 1.214 67 L HN 0.811 nan 8.230 nan 0.000 0.426 68 T N 1.988 116.575 114.554 0.056 0.000 2.812 68 T HA 0.587 4.937 4.350 -0.001 0.000 0.282 68 T C -0.478 174.267 174.700 0.074 0.000 0.990 68 T CA -0.743 61.404 62.100 0.078 0.000 0.960 68 T CB 1.231 70.147 68.868 0.079 0.000 0.948 68 T HN 0.321 nan 8.240 nan 0.000 0.438 69 V N 5.333 125.297 119.914 0.084 0.000 2.356 69 V HA 0.246 4.365 4.120 -0.001 0.000 0.258 69 V C 0.639 176.777 176.094 0.074 0.000 1.065 69 V CA -0.635 61.701 62.300 0.060 0.000 0.935 69 V CB -0.280 31.565 31.823 0.037 0.000 1.061 69 V HN 0.814 nan 8.190 nan 0.000 0.484 70 L N 3.548 124.808 121.223 0.062 0.000 2.474 70 L HA 0.220 4.560 4.340 -0.001 0.000 0.259 70 L C 1.498 178.395 176.870 0.045 0.000 1.232 70 L CA 0.671 55.552 54.840 0.068 0.000 0.821 70 L CB 0.476 42.567 42.059 0.053 0.000 1.108 70 L HN 0.843 nan 8.230 nan 0.000 0.495 71 S N -0.708 115.024 115.700 0.055 0.000 3.382 71 S HA -0.185 4.285 4.470 -0.001 0.000 0.293 71 S C 0.289 174.887 174.600 -0.004 0.000 1.262 71 S CA 0.731 58.950 58.200 0.031 0.000 0.969 71 S CB -1.042 62.167 63.200 0.016 0.000 1.136 71 S HN 0.710 nan 8.310 nan 0.000 0.635 72 Q N 1.173 120.954 119.800 -0.032 0.000 2.352 72 Q HA 0.336 4.676 4.340 -0.001 0.000 0.260 72 Q C -2.271 173.638 176.000 -0.151 0.000 0.976 72 Q CA -1.356 54.325 55.803 -0.202 0.000 0.881 72 Q CB 0.228 28.632 28.738 -0.556 0.000 1.235 72 Q HN 0.340 nan 8.270 nan 0.000 0.419 73 P HA 0.009 nan 4.420 nan 0.000 0.267 73 P C -0.857 176.468 177.300 0.041 0.000 1.205 73 P CA 0.225 63.304 63.100 -0.034 0.000 0.765 73 P CB 0.554 32.230 31.700 -0.041 0.000 0.828 74 K N 1.820 122.318 120.400 0.164 0.000 2.154 74 K HA 0.678 4.998 4.320 -0.001 0.000 0.264 74 K C -0.347 176.389 176.600 0.226 0.000 1.008 74 K CA -0.519 55.948 56.287 0.299 0.000 0.937 74 K CB 1.006 33.666 32.500 0.267 0.000 1.002 74 K HN 0.438 nan 8.250 nan 0.000 0.469 75 A N 1.785 124.772 122.820 0.277 0.000 2.402 75 A HA 0.308 4.627 4.320 -0.001 0.000 0.291 75 A C -0.669 176.976 177.584 0.102 0.000 1.051 75 A CA -0.771 51.368 52.037 0.171 0.000 0.716 75 A CB 1.156 20.243 19.000 0.145 0.000 1.223 75 A HN 0.586 nan 8.150 nan 0.000 0.425 76 T N 5.566 120.159 114.554 0.065 0.000 2.888 76 T HA 0.388 4.737 4.350 -0.001 0.000 0.301 76 T C -2.110 172.554 174.700 -0.062 0.000 1.001 76 T CA -0.188 61.898 62.100 -0.024 0.000 1.147 76 T CB 0.338 69.228 68.868 0.036 0.000 0.931 76 T HN 0.588 nan 8.240 nan 0.000 0.541 77 P HA 0.146 nan 4.420 nan 0.000 0.269 77 P C -0.586 176.697 177.300 -0.027 0.000 1.209 77 P CA -0.362 62.702 63.100 -0.060 0.000 0.776 77 P CB 0.614 32.095 31.700 -0.366 0.000 0.876 78 S N 0.962 116.686 115.700 0.040 0.000 2.537 78 S HA 0.337 4.807 4.470 -0.001 0.000 0.275 78 S C 0.022 174.626 174.600 0.007 0.000 1.272 78 S CA -0.538 57.674 58.200 0.021 0.000 1.050 78 S CB 0.586 63.812 63.200 0.043 0.000 0.961 78 S HN 0.233 nan 8.310 nan 0.000 0.496 79 V N 3.607 123.508 119.914 -0.022 0.000 2.444 79 V HA 0.469 4.588 4.120 -0.001 0.000 0.294 79 V C -0.270 175.800 176.094 -0.041 0.000 1.022 79 V CA -0.595 61.684 62.300 -0.036 0.000 0.850 79 V CB 1.817 33.593 31.823 -0.077 0.000 0.992 79 V HN 0.917 nan 8.190 nan 0.000 0.426 80 T N 6.213 120.756 114.554 -0.020 0.000 2.815 80 T HA 0.559 4.908 4.350 -0.001 0.000 0.289 80 T C -0.725 173.908 174.700 -0.112 0.000 1.000 80 T CA -0.319 61.711 62.100 -0.116 0.000 0.958 80 T CB 1.420 70.213 68.868 -0.125 0.000 0.944 80 T HN 0.385 nan 8.240 nan 0.000 0.442 81 L N 4.252 125.368 121.223 -0.179 0.000 2.295 81 L HA 0.726 5.066 4.340 -0.001 0.000 0.285 81 L C -1.581 175.207 176.870 -0.137 0.000 1.035 81 L CA -0.612 54.210 54.840 -0.031 0.000 0.806 81 L CB 0.232 42.296 42.059 0.009 0.000 1.214 81 L HN 0.544 nan 8.230 nan 0.000 0.426 82 F N 6.283 126.279 119.950 0.077 0.000 2.482 82 F HA 0.646 5.174 4.527 0.001 0.000 0.331 82 F C -1.953 173.834 175.800 -0.021 0.000 1.115 82 F CA -1.688 56.330 58.000 0.030 0.000 0.955 82 F CB 1.566 40.571 39.000 0.008 0.000 1.136 82 F HN 0.442 nan 8.300 nan 0.000 0.452 83 P HA 0.310 nan 4.420 nan 0.000 0.280 83 P C -2.808 174.293 177.300 -0.331 0.000 1.272 83 P CA -2.134 60.837 63.100 -0.215 0.000 0.819 83 P CB 0.535 32.203 31.700 -0.052 0.000 1.122 84 P HA -0.016 nan 4.420 nan 0.000 0.262 84 P C 0.457 177.600 177.300 -0.261 0.000 1.182 84 P CA 0.540 63.334 63.100 -0.509 0.000 0.761 84 P CB 0.044 31.286 31.700 -0.763 0.000 0.795 85 S N 1.550 117.150 115.700 -0.166 0.000 2.579 85 S HA 0.045 4.515 4.470 -0.001 0.000 0.275 85 S C 1.658 176.217 174.600 -0.069 0.000 1.345 85 S CA 0.275 58.422 58.200 -0.088 0.000 1.031 85 S CB 0.732 63.883 63.200 -0.082 0.000 0.892 85 S HN 0.402 nan 8.310 nan 0.000 0.529 86 S N 1.558 117.240 115.700 -0.029 0.000 2.356 86 S HA -0.154 4.316 4.470 -0.001 0.000 0.223 86 S C 1.599 176.189 174.600 -0.018 0.000 1.032 86 S CA 1.816 60.010 58.200 -0.009 0.000 1.005 86 S CB -0.907 62.298 63.200 0.007 0.000 0.867 86 S HN 0.836 nan 8.310 nan 0.000 0.449 87 E N 1.041 121.225 120.200 -0.026 0.000 2.110 87 E HA -0.114 4.236 4.350 -0.001 0.000 0.193 87 E C 2.028 178.605 176.600 -0.038 0.000 0.988 87 E CA 1.395 57.778 56.400 -0.029 0.000 0.804 87 E CB -0.258 29.422 29.700 -0.034 0.000 0.745 87 E HN 0.714 nan 8.360 nan 0.000 0.458 88 E N 0.264 120.430 120.200 -0.057 0.000 2.031 88 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 88 E C 1.942 178.510 176.600 -0.054 0.000 0.994 88 E CA 0.955 57.313 56.400 -0.070 0.000 0.800 88 E CB -0.083 29.552 29.700 -0.108 0.000 0.752 88 E HN 0.203 nan 8.360 nan 0.000 0.447 89 L N 0.515 121.709 121.223 -0.049 0.000 2.083 89 L HA -0.219 4.120 4.340 -0.001 0.000 0.209 89 L C 2.557 179.428 176.870 0.002 0.000 1.083 89 L CA 1.248 56.078 54.840 -0.016 0.000 0.752 89 L CB -0.356 41.709 42.059 0.010 0.000 0.899 89 L HN 0.224 nan 8.230 nan 0.000 0.433 90 Q N -0.430 119.370 119.800 -0.001 0.000 2.437 90 Q HA -0.072 4.267 4.340 -0.001 0.000 0.210 90 Q C 1.509 177.508 176.000 -0.002 0.000 0.972 90 Q CA 0.979 56.784 55.803 0.003 0.000 0.903 90 Q CB -0.022 28.717 28.738 0.001 0.000 0.967 90 Q HN 0.510 nan 8.270 nan 0.000 0.486 91 A N 0.927 123.741 122.820 -0.010 0.000 2.545 91 A HA 0.142 4.462 4.320 -0.001 0.000 0.277 91 A C 0.191 177.769 177.584 -0.010 0.000 1.301 91 A CA -0.280 51.750 52.037 -0.013 0.000 0.935 91 A CB -0.015 18.972 19.000 -0.022 0.000 1.093 91 A HN 0.394 nan 8.150 nan 0.000 0.519 92 N N -0.157 118.542 118.700 -0.002 0.000 2.696 92 N HA -0.201 4.538 4.740 -0.001 0.000 0.256 92 N C -0.459 175.047 175.510 -0.005 0.000 1.031 92 N CA 1.589 54.641 53.050 0.005 0.000 0.730 92 N CB -1.253 37.238 38.487 0.008 0.000 0.894 92 N HN 0.758 nan 8.380 nan 0.000 0.544 93 K N -0.096 120.292 120.400 -0.019 0.000 2.546 93 K HA 0.799 5.118 4.320 -0.001 0.000 0.264 93 K C -1.891 174.666 176.600 -0.072 0.000 0.937 93 K CA -0.300 55.964 56.287 -0.040 0.000 0.833 93 K CB 1.459 33.931 32.500 -0.048 0.000 1.378 93 K HN 0.234 nan 8.250 nan 0.000 0.432 94 A N 1.869 124.633 122.820 -0.093 0.000 2.459 94 A HA 0.674 4.994 4.320 -0.001 0.000 0.296 94 A C -1.435 176.034 177.584 -0.191 0.000 1.039 94 A CA -0.561 51.372 52.037 -0.173 0.000 0.698 94 A CB 2.006 20.916 19.000 -0.150 0.000 1.261 94 A HN 0.545 nan 8.150 nan 0.000 0.405 95 T N 2.228 116.632 114.554 -0.251 0.000 3.032 95 T HA 0.540 4.889 4.350 -0.001 0.000 0.312 95 T C -1.196 173.359 174.700 -0.242 0.000 1.078 95 T CA -0.365 61.611 62.100 -0.207 0.000 1.028 95 T CB 1.108 69.885 68.868 -0.152 0.000 1.091 95 T HN 0.429 nan 8.240 nan 0.000 0.457 96 L N 2.994 124.087 121.223 -0.216 0.000 2.309 96 L HA 0.760 5.100 4.340 -0.001 0.000 0.282 96 L C -0.568 176.369 176.870 0.112 0.000 1.036 96 L CA -0.506 54.278 54.840 -0.094 0.000 0.806 96 L CB 1.802 43.805 42.059 -0.092 0.000 1.220 96 L HN 0.472 nan 8.230 nan 0.000 0.429 97 V N 1.768 121.853 119.914 0.286 0.000 2.588 97 V HA 0.366 4.486 4.120 -0.001 0.000 0.304 97 V C -0.790 175.617 176.094 0.522 0.000 1.042 97 V CA -0.730 61.795 62.300 0.375 0.000 0.877 97 V CB 1.913 33.811 31.823 0.125 0.000 0.996 97 V HN 0.840 nan 8.190 nan 0.000 0.425 98 c N 7.087 125.994 118.600 0.511 0.000 2.264 98 c HA 0.711 5.280 4.570 -0.001 0.000 0.322 98 c C -0.373 173.863 174.090 0.245 0.000 1.210 98 c CA -0.568 55.928 56.329 0.279 0.000 1.539 98 c CB -0.218 42.291 42.510 -0.002 0.000 2.167 98 c HN 0.809 nan 8.230 nan 0.000 0.463 99 L N 7.646 129.033 121.223 0.273 0.000 2.275 99 L HA 0.709 5.048 4.340 -0.001 0.000 0.288 99 L C -0.463 176.502 176.870 0.157 0.000 1.046 99 L CA 0.232 55.217 54.840 0.242 0.000 0.805 99 L CB 0.986 43.256 42.059 0.351 0.000 1.193 99 L HN 0.719 nan 8.230 nan 0.000 0.426 100 M N 5.706 125.398 119.600 0.152 0.000 2.190 100 M HA 0.479 4.959 4.480 -0.001 0.000 0.312 100 M C -0.919 175.577 176.300 0.326 0.000 0.990 100 M CA -0.435 54.941 55.300 0.127 0.000 0.927 100 M CB 1.599 34.168 32.600 -0.052 0.000 1.571 100 M HN 0.735 nan 8.290 nan 0.000 0.427 101 N N -0.171 118.713 118.700 0.307 0.000 2.571 101 N HA 0.519 5.258 4.740 -0.001 0.000 0.273 101 N C -1.411 174.272 175.510 0.288 0.000 1.340 101 N CA -0.844 52.399 53.050 0.322 0.000 0.789 101 N CB 1.101 39.690 38.487 0.171 0.000 1.514 101 N HN 0.571 nan 8.380 nan 0.000 0.499 102 D N -0.724 119.757 120.400 0.134 0.000 2.718 102 D HA -0.164 4.475 4.640 -0.001 0.000 0.242 102 D C -1.183 175.208 176.300 0.153 0.000 1.123 102 D CA 0.880 54.928 54.000 0.079 0.000 0.690 102 D CB -1.409 39.437 40.800 0.076 0.000 1.059 102 D HN 0.495 nan 8.370 nan 0.000 0.429 103 F N -1.054 118.935 119.950 0.065 0.000 2.563 103 F HA 0.758 5.285 4.527 -0.001 0.000 0.316 103 F C -0.877 175.036 175.800 0.189 0.000 1.076 103 F CA -1.472 56.510 58.000 -0.030 0.000 0.921 103 F CB 1.607 40.416 39.000 -0.318 0.000 1.209 103 F HN -0.087 nan 8.300 nan 0.000 0.462 104 Y N 2.755 123.188 120.300 0.221 0.000 2.442 104 Y HA 0.598 5.147 4.550 -0.001 0.000 0.330 104 Y C -3.016 173.107 175.900 0.372 0.000 1.100 104 Y CA -2.503 55.755 58.100 0.264 0.000 1.034 104 Y CB 2.583 41.153 38.460 0.184 0.000 1.285 104 Y HN 0.448 nan 8.280 nan 0.000 0.440 105 P HA 0.170 nan 4.420 nan 0.000 0.274 105 P C 0.084 177.221 177.300 -0.272 0.000 1.264 105 P CA 0.327 62.989 63.100 -0.730 0.000 0.795 105 P CB 0.671 32.053 31.700 -0.529 0.000 1.064 106 G N -0.035 108.300 108.800 -0.774 0.000 3.562 106 G HA2 0.314 4.274 3.960 -0.001 0.000 0.279 106 G HA3 0.314 4.274 3.960 -0.001 0.000 0.279 106 G C -0.091 174.677 174.900 -0.221 0.000 1.314 106 G CA 0.019 44.570 45.100 -0.916 0.000 1.189 106 G HN 0.304 nan 8.290 nan 0.000 0.562 107 I N 0.985 121.536 120.570 -0.032 0.000 2.436 107 I HA 0.525 4.694 4.170 -0.001 0.000 0.289 107 I C -0.735 175.391 176.117 0.014 0.000 1.010 107 I CA -0.945 60.336 61.300 -0.032 0.000 1.098 107 I CB 1.912 39.844 38.000 -0.113 0.000 1.266 107 I HN 0.028 nan 8.210 nan 0.000 0.434 108 L N 3.520 124.738 121.223 -0.009 0.000 2.720 108 L HA 0.832 5.171 4.340 -0.001 0.000 0.261 108 L C -0.508 176.328 176.870 -0.056 0.000 1.046 108 L CA -0.580 54.228 54.840 -0.053 0.000 0.886 108 L CB 1.547 43.521 42.059 -0.141 0.000 1.493 108 L HN 0.557 nan 8.230 nan 0.000 0.407 109 T N -1.715 112.800 114.554 -0.066 0.000 2.900 109 T HA 0.923 5.272 4.350 -0.001 0.000 0.295 109 T C -0.951 173.709 174.700 -0.067 0.000 1.044 109 T CA -0.769 61.303 62.100 -0.047 0.000 0.995 109 T CB 1.844 70.690 68.868 -0.036 0.000 1.072 109 T HN 0.698 nan 8.240 nan 0.000 0.473 110 V N 1.684 121.570 119.914 -0.047 0.000 2.735 110 V HA 0.716 4.835 4.120 -0.001 0.000 0.310 110 V C -0.233 175.833 176.094 -0.047 0.000 1.061 110 V CA -0.724 61.521 62.300 -0.092 0.000 0.913 110 V CB 2.308 34.068 31.823 -0.106 0.000 1.005 110 V HN 1.166 nan 8.190 nan 0.000 0.428 111 T N 3.117 117.610 114.554 -0.102 0.000 2.840 111 T HA 0.445 4.794 4.350 -0.001 0.000 0.287 111 T C -1.044 173.633 174.700 -0.038 0.000 0.991 111 T CA -0.271 61.825 62.100 -0.005 0.000 0.964 111 T CB 0.794 69.661 68.868 -0.002 0.000 0.954 111 T HN 0.544 nan 8.240 nan 0.000 0.438 112 W N 2.803 124.122 121.300 0.033 0.000 2.376 112 W HA 0.579 5.238 4.660 -0.001 0.000 0.322 112 W C 0.475 177.039 176.519 0.074 0.000 1.160 112 W CA -0.610 56.775 57.345 0.067 0.000 1.218 112 W CB 0.909 30.415 29.460 0.078 0.000 1.205 112 W HN 0.336 nan 8.180 nan 0.000 0.559 113 K N 2.040 122.637 120.400 0.328 0.000 2.426 113 K HA 0.806 5.126 4.320 -0.001 0.000 0.251 113 K C -1.045 175.667 176.600 0.188 0.000 0.941 113 K CA -1.161 55.242 56.287 0.195 0.000 0.808 113 K CB 2.176 34.729 32.500 0.088 0.000 1.265 113 K HN 0.404 nan 8.250 nan 0.000 0.432 114 A N 2.288 125.135 122.820 0.045 0.000 2.310 114 A HA 0.396 4.716 4.320 -0.001 0.000 0.304 114 A C -0.665 176.806 177.584 -0.189 0.000 1.231 114 A CA -0.404 51.505 52.037 -0.214 0.000 0.799 114 A CB 0.209 19.107 19.000 -0.170 0.000 1.162 114 A HN 0.872 nan 8.150 nan 0.000 0.486 115 D N 1.897 122.158 120.400 -0.231 0.000 2.772 115 D HA -0.206 4.433 4.640 -0.001 0.000 0.233 115 D C 1.195 177.450 176.300 -0.076 0.000 1.143 115 D CA 2.663 56.575 54.000 -0.145 0.000 0.700 115 D CB -1.229 39.486 40.800 -0.142 0.000 1.076 115 D HN 1.941 nan 8.370 nan 0.000 0.430 116 G N -1.604 107.167 108.800 -0.049 0.000 2.205 116 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.261 116 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.261 116 G C 0.470 175.365 174.900 -0.009 0.000 0.980 116 G CA 0.624 45.711 45.100 -0.023 0.000 0.632 116 G HN 0.524 nan 8.290 nan 0.000 0.533 117 T N 3.191 117.739 114.554 -0.010 0.000 2.749 117 T HA 0.550 4.899 4.350 -0.001 0.000 0.287 117 T C -2.309 172.414 174.700 0.038 0.000 0.970 117 T CA -0.930 61.174 62.100 0.007 0.000 0.980 117 T CB 2.227 71.094 68.868 -0.003 0.000 0.924 117 T HN 0.051 nan 8.240 nan 0.000 0.456 118 P HA 0.197 nan 4.420 nan 0.000 0.267 118 P C -0.434 176.919 177.300 0.088 0.000 1.200 118 P CA -0.049 63.096 63.100 0.074 0.000 0.772 118 P CB 0.487 32.218 31.700 0.052 0.000 0.855 119 I N 1.522 122.171 120.570 0.131 0.000 2.947 119 I HA 0.350 4.519 4.170 -0.001 0.000 0.314 119 I C 0.688 176.856 176.117 0.085 0.000 1.028 119 I CA -0.240 61.130 61.300 0.115 0.000 1.077 119 I CB 1.658 39.752 38.000 0.156 0.000 1.274 119 I HN 0.251 nan 8.210 nan 0.000 0.485 120 T N 1.548 116.132 114.554 0.050 0.000 3.641 120 T HA 0.207 4.557 4.350 -0.001 0.000 0.313 120 T C -0.453 174.249 174.700 0.004 0.000 0.952 120 T CA -0.360 61.758 62.100 0.030 0.000 1.004 120 T CB 0.036 68.919 68.868 0.026 0.000 1.209 120 T HN 0.626 nan 8.240 nan 0.000 0.493 121 Q N -0.179 119.612 119.800 -0.014 0.000 2.545 121 Q HA 0.473 4.813 4.340 -0.001 0.000 0.273 121 Q C 0.236 176.185 176.000 -0.085 0.000 0.975 121 Q CA 0.205 55.984 55.803 -0.040 0.000 0.876 121 Q CB 1.165 29.890 28.738 -0.022 0.000 1.472 121 Q HN 0.327 nan 8.270 nan 0.000 0.389 122 G N 0.796 109.528 108.800 -0.112 0.000 2.176 122 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.253 122 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.253 122 G C -0.287 174.435 174.900 -0.296 0.000 0.979 122 G CA 0.164 45.163 45.100 -0.167 0.000 0.641 122 G HN 0.605 nan 8.290 nan 0.000 0.530 123 V N 1.752 121.503 119.914 -0.272 0.000 2.432 123 V HA 0.650 4.769 4.120 -0.001 0.000 0.275 123 V C 0.121 176.023 176.094 -0.319 0.000 1.043 123 V CA -0.305 61.788 62.300 -0.345 0.000 0.925 123 V CB 1.529 33.256 31.823 -0.160 0.000 0.985 123 V HN 0.343 nan 8.190 nan 0.000 0.466 124 E N 4.154 124.048 120.200 -0.511 0.000 2.433 124 E HA 0.659 5.009 4.350 -0.001 0.000 0.273 124 E C -0.950 175.498 176.600 -0.255 0.000 0.950 124 E CA -0.908 55.235 56.400 -0.429 0.000 0.796 124 E CB 3.174 32.478 29.700 -0.660 0.000 1.330 124 E HN 0.599 nan 8.360 nan 0.000 0.455 125 M N 1.241 120.814 119.600 -0.045 0.000 2.294 125 M HA 0.178 4.657 4.480 -0.001 0.000 0.280 125 M C -0.995 175.384 176.300 0.133 0.000 1.085 125 M CA -0.374 54.984 55.300 0.095 0.000 0.969 125 M CB 1.912 34.572 32.600 0.099 0.000 1.770 125 M HN 0.593 nan 8.290 nan 0.000 0.485 126 T N 0.894 115.558 114.554 0.183 0.000 2.900 126 T HA 0.301 4.650 4.350 -0.001 0.000 0.307 126 T C 0.189 174.972 174.700 0.138 0.000 1.065 126 T CA -0.358 61.835 62.100 0.155 0.000 1.105 126 T CB 0.471 69.430 68.868 0.152 0.000 0.979 126 T HN 0.677 nan 8.240 nan 0.000 0.544 127 T N 4.303 118.928 114.554 0.119 0.000 2.901 127 T HA 0.305 4.655 4.350 -0.001 0.000 0.301 127 T C -2.222 172.573 174.700 0.158 0.000 1.012 127 T CA -0.664 61.509 62.100 0.121 0.000 1.135 127 T CB 0.175 69.102 68.868 0.097 0.000 0.936 127 T HN 0.516 nan 8.240 nan 0.000 0.539 128 P HA 0.181 nan 4.420 nan 0.000 0.267 128 P C -0.758 176.721 177.300 0.299 0.000 1.209 128 P CA -0.191 63.076 63.100 0.280 0.000 0.763 128 P CB 0.344 32.198 31.700 0.257 0.000 0.816 129 S N 2.022 117.870 115.700 0.246 0.000 2.521 129 S HA 0.428 4.898 4.470 -0.001 0.000 0.295 129 S C -0.548 173.988 174.600 -0.106 0.000 1.098 129 S CA -1.152 57.117 58.200 0.114 0.000 0.999 129 S CB 1.531 64.763 63.200 0.054 0.000 1.034 129 S HN 0.265 nan 8.310 nan 0.000 0.483 130 K N 2.123 122.301 120.400 -0.371 0.000 2.416 130 K HA 0.124 4.443 4.320 -0.001 0.000 0.283 130 K C 0.098 176.513 176.600 -0.309 0.000 1.037 130 K CA 0.060 55.952 56.287 -0.658 0.000 0.995 130 K CB 0.361 32.470 32.500 -0.651 0.000 0.938 130 K HN 0.700 nan 8.250 nan 0.000 0.475 131 Q N 0.977 120.617 119.800 -0.267 0.000 2.171 131 Q HA 0.068 4.408 4.340 -0.001 0.000 0.217 131 Q C 1.423 177.348 176.000 -0.125 0.000 0.995 131 Q CA -0.173 55.542 55.803 -0.146 0.000 0.979 131 Q CB 1.039 29.713 28.738 -0.106 0.000 1.152 131 Q HN 0.850 nan 8.270 nan 0.000 0.525 132 S N -0.264 115.387 115.700 -0.081 0.000 2.400 132 S HA -0.245 4.225 4.470 -0.001 0.000 0.232 132 S C 1.172 175.731 174.600 -0.068 0.000 1.025 132 S CA 1.842 60.003 58.200 -0.066 0.000 0.993 132 S CB -0.725 62.448 63.200 -0.044 0.000 0.808 132 S HN 0.814 nan 8.310 nan 0.000 0.478 133 N N 1.160 119.818 118.700 -0.070 0.000 2.434 133 N HA 0.050 4.790 4.740 -0.001 0.000 0.196 133 N C 0.174 175.634 175.510 -0.083 0.000 1.183 133 N CA 0.313 53.325 53.050 -0.064 0.000 0.849 133 N CB -0.368 38.092 38.487 -0.046 0.000 0.992 133 N HN 0.231 nan 8.380 nan 0.000 0.460 134 N N -0.882 117.750 118.700 -0.114 0.000 2.863 134 N HA -0.167 4.573 4.740 -0.001 0.000 0.245 134 N C -0.943 174.489 175.510 -0.130 0.000 1.001 134 N CA 1.098 54.067 53.050 -0.136 0.000 0.901 134 N CB -0.861 37.560 38.487 -0.111 0.000 1.124 134 N HN 0.590 nan 8.380 nan 0.000 0.582 135 K N -0.459 119.869 120.400 -0.122 0.000 2.185 135 K HA 0.472 4.792 4.320 -0.001 0.000 0.240 135 K C -0.248 176.214 176.600 -0.231 0.000 0.983 135 K CA -0.512 55.747 56.287 -0.046 0.000 0.873 135 K CB 0.822 33.316 32.500 -0.008 0.000 1.118 135 K HN -0.087 nan 8.250 nan 0.000 0.441 136 Y N -0.093 119.938 120.300 -0.448 0.000 2.458 136 Y HA 0.584 5.134 4.550 -0.001 0.000 0.322 136 Y C 0.181 175.624 175.900 -0.762 0.000 1.259 136 Y CA -0.573 57.127 58.100 -0.667 0.000 1.302 136 Y CB 1.558 39.464 38.460 -0.924 0.000 1.314 136 Y HN 0.600 nan 8.280 nan 0.000 0.509 137 A N 0.175 122.889 122.820 -0.176 0.000 2.606 137 A HA 0.966 5.285 4.320 -0.001 0.000 0.293 137 A C -1.542 176.227 177.584 0.308 0.000 1.082 137 A CA -0.101 52.028 52.037 0.152 0.000 0.685 137 A CB 1.415 20.473 19.000 0.096 0.000 1.284 137 A HN 1.227 nan 8.150 nan 0.000 0.408 138 A N -0.017 123.033 122.820 0.383 0.000 2.566 138 A HA 0.913 5.232 4.320 -0.001 0.000 0.290 138 A C -0.572 177.149 177.584 0.229 0.000 1.071 138 A CA 0.203 52.415 52.037 0.292 0.000 0.658 138 A CB 0.707 19.914 19.000 0.346 0.000 1.285 138 A HN 2.490 nan 8.150 nan 0.000 0.427 139 S N -0.340 115.481 115.700 0.201 0.000 2.546 139 S HA 0.857 5.327 4.470 -0.001 0.000 0.274 139 S C -0.646 174.111 174.600 0.262 0.000 1.121 139 S CA -0.157 58.170 58.200 0.212 0.000 0.887 139 S CB 1.638 64.946 63.200 0.180 0.000 1.094 139 S HN 1.913 nan 8.310 nan 0.000 0.474 140 S N 1.001 116.898 115.700 0.329 0.000 2.542 140 S HA 0.861 5.331 4.470 -0.001 0.000 0.293 140 S C -1.506 173.443 174.600 0.581 0.000 1.089 140 S CA -0.673 57.773 58.200 0.411 0.000 0.961 140 S CB 0.796 64.269 63.200 0.455 0.000 1.062 140 S HN 1.043 nan 8.310 nan 0.000 0.483 141 Y N 1.855 122.270 120.300 0.193 0.000 2.609 141 Y HA 0.864 5.413 4.550 -0.001 0.000 0.342 141 Y C -1.554 174.066 175.900 -0.468 0.000 1.058 141 Y CA -1.587 56.483 58.100 -0.051 0.000 1.055 141 Y CB 0.991 39.416 38.460 -0.058 0.000 1.292 141 Y HN 0.524 nan 8.280 nan 0.000 0.476 142 L N 2.269 123.142 121.223 -0.582 0.000 2.404 142 L HA 0.626 4.965 4.340 -0.001 0.000 0.272 142 L C -0.803 175.869 176.870 -0.330 0.000 0.980 142 L CA -0.375 54.031 54.840 -0.723 0.000 0.836 142 L CB 1.850 43.175 42.059 -1.224 0.000 1.238 142 L HN 0.801 nan 8.230 nan 0.000 0.408 143 S N 5.571 121.152 115.700 -0.198 0.000 2.475 143 S HA 0.824 5.294 4.470 -0.001 0.000 0.281 143 S C -0.505 174.023 174.600 -0.119 0.000 1.198 143 S CA -0.410 57.729 58.200 -0.102 0.000 1.063 143 S CB 0.087 63.275 63.200 -0.020 0.000 0.972 143 S HN 0.615 nan 8.310 nan 0.000 0.486 144 L N 2.751 123.910 121.223 -0.107 0.000 2.277 144 L HA 0.624 4.964 4.340 -0.001 0.000 0.254 144 L C 0.259 177.120 176.870 -0.015 0.000 1.044 144 L CA -1.209 53.598 54.840 -0.056 0.000 0.842 144 L CB 2.244 44.264 42.059 -0.065 0.000 1.422 144 L HN 0.648 nan 8.230 nan 0.000 0.422 145 T N -3.828 110.745 114.554 0.031 0.000 2.934 145 T HA 0.363 4.713 4.350 -0.001 0.000 0.283 145 T C -2.246 172.508 174.700 0.091 0.000 1.005 145 T CA -1.890 60.236 62.100 0.042 0.000 1.041 145 T CB 1.760 70.656 68.868 0.046 0.000 1.042 145 T HN 0.271 nan 8.240 nan 0.000 0.505 146 P HA -0.047 nan 4.420 nan 0.000 0.219 146 P C 1.014 178.417 177.300 0.173 0.000 1.146 146 P CA 0.908 64.096 63.100 0.147 0.000 0.808 146 P CB 0.081 31.839 31.700 0.096 0.000 0.779 147 E N -0.809 119.461 120.200 0.115 0.000 2.152 147 E HA -0.123 4.226 4.350 -0.001 0.000 0.192 147 E C 2.048 178.715 176.600 0.112 0.000 0.983 147 E CA 0.978 57.434 56.400 0.094 0.000 0.818 147 E CB -0.706 29.031 29.700 0.063 0.000 0.758 147 E HN 0.391 nan 8.360 nan 0.000 0.467 148 Q N -0.551 119.334 119.800 0.143 0.000 2.123 148 Q HA -0.075 4.264 4.340 -0.001 0.000 0.199 148 Q C 1.828 178.004 176.000 0.293 0.000 0.966 148 Q CA 0.918 56.832 55.803 0.185 0.000 0.845 148 Q CB -0.285 28.552 28.738 0.165 0.000 0.907 148 Q HN 0.486 nan 8.270 nan 0.000 0.439 149 W N 1.543 122.893 121.300 0.084 0.000 2.425 149 W HA -0.121 4.538 4.660 -0.000 0.000 0.277 149 W C 0.971 177.598 176.519 0.180 0.000 1.231 149 W CA 0.889 58.291 57.345 0.094 0.000 1.248 149 W CB 0.165 29.612 29.460 -0.023 0.000 1.117 149 W HN 0.046 nan 8.180 nan 0.000 0.568 150 R N 0.145 120.618 120.500 -0.045 0.000 2.312 150 R HA -0.025 4.314 4.340 -0.001 0.000 0.205 150 R C 2.392 178.634 176.300 -0.097 0.000 0.904 150 R CA 0.934 56.929 56.100 -0.175 0.000 1.052 150 R CB -0.006 30.266 30.300 -0.047 0.000 1.014 150 R HN 0.091 nan 8.270 nan 0.000 0.503 151 S N 0.057 115.748 115.700 -0.016 0.000 2.461 151 S HA 0.089 4.559 4.470 -0.001 0.000 0.228 151 S C 0.962 175.527 174.600 -0.059 0.000 1.005 151 S CA 0.126 58.318 58.200 -0.014 0.000 0.942 151 S CB 0.197 63.416 63.200 0.032 0.000 0.776 151 S HN 0.002 nan 8.310 nan 0.000 0.514 152 R N 1.044 121.490 120.500 -0.089 0.000 2.643 152 R HA 0.480 4.819 4.340 -0.001 0.000 0.272 152 R C 0.900 177.066 176.300 -0.223 0.000 0.995 152 R CA -0.553 55.428 56.100 -0.198 0.000 1.032 152 R CB 0.573 30.612 30.300 -0.434 0.000 1.126 152 R HN 0.292 nan 8.270 nan 0.000 0.505 153 R N 0.048 120.426 120.500 -0.203 0.000 2.161 153 R HA 0.027 4.367 4.340 -0.001 0.000 0.213 153 R C 0.408 176.607 176.300 -0.169 0.000 1.055 153 R CA 0.789 56.792 56.100 -0.162 0.000 0.996 153 R CB 0.170 30.401 30.300 -0.116 0.000 0.901 153 R HN 0.724 nan 8.270 nan 0.000 0.456 154 S N -1.514 114.051 115.700 -0.225 0.000 2.567 154 S HA 0.432 4.902 4.470 -0.001 0.000 0.270 154 S C -1.610 172.838 174.600 -0.255 0.000 1.152 154 S CA -1.064 57.050 58.200 -0.142 0.000 0.835 154 S CB 1.101 64.264 63.200 -0.061 0.000 1.115 154 S HN 0.071 nan 8.310 nan 0.000 0.459 155 Y N 0.352 120.726 120.300 0.124 0.000 2.499 155 Y HA 0.767 5.316 4.550 -0.001 0.000 0.347 155 Y C 0.235 176.259 175.900 0.207 0.000 0.987 155 Y CA -0.357 57.881 58.100 0.230 0.000 1.044 155 Y CB 2.837 41.537 38.460 0.399 0.000 1.245 155 Y HN 0.907 nan 8.280 nan 0.000 0.461 156 S N 0.792 116.693 115.700 0.336 0.000 2.599 156 S HA 0.555 5.024 4.470 -0.001 0.000 0.287 156 S C -1.652 172.937 174.600 -0.019 0.000 1.105 156 S CA -0.735 57.548 58.200 0.137 0.000 0.899 156 S CB 1.901 65.132 63.200 0.052 0.000 1.100 156 S HN 0.722 nan 8.310 nan 0.000 0.482 157 c N 2.742 121.182 118.600 -0.267 0.000 2.344 157 c HA 0.597 5.166 4.570 -0.001 0.000 0.326 157 c C -0.533 173.326 174.090 -0.384 0.000 1.201 157 c CA -0.293 55.630 56.329 -0.676 0.000 1.410 157 c CB -0.185 41.818 42.510 -0.845 0.000 2.070 157 c HN 0.940 nan 8.230 nan 0.000 0.445 158 Q N 5.130 124.730 119.800 -0.333 0.000 2.394 158 Q HA 0.584 4.923 4.340 -0.001 0.000 0.259 158 Q C -1.288 174.599 176.000 -0.190 0.000 1.021 158 Q CA -0.317 55.367 55.803 -0.197 0.000 0.805 158 Q CB 1.306 29.972 28.738 -0.119 0.000 1.226 158 Q HN 0.732 nan 8.270 nan 0.000 0.476 159 V N 5.706 125.517 119.914 -0.172 0.000 2.407 159 V HA 0.403 4.523 4.120 -0.001 0.000 0.278 159 V C -0.046 175.984 176.094 -0.105 0.000 1.037 159 V CA -0.308 61.897 62.300 -0.158 0.000 0.900 159 V CB 1.338 33.048 31.823 -0.190 0.000 0.983 159 V HN 0.865 nan 8.190 nan 0.000 0.459 160 M N 5.303 124.851 119.600 -0.086 0.000 2.167 160 M HA 0.469 4.948 4.480 -0.001 0.000 0.333 160 M C -0.615 175.673 176.300 -0.021 0.000 1.030 160 M CA -0.246 55.024 55.300 -0.050 0.000 0.963 160 M CB 1.288 33.857 32.600 -0.052 0.000 1.589 160 M HN 0.689 nan 8.290 nan 0.000 0.431 161 H N 4.128 123.133 119.070 -0.109 0.000 3.092 161 H HA 0.189 4.744 4.556 -0.001 0.000 0.308 161 H C -0.766 174.530 175.328 -0.054 0.000 1.047 161 H CA 0.082 56.069 56.048 -0.103 0.000 1.466 161 H CB 0.857 30.539 29.762 -0.134 0.000 1.597 161 H HN 0.915 nan 8.280 nan 0.000 0.512 162 E N 3.213 123.203 120.200 -0.349 0.000 2.269 162 E HA -0.241 4.108 4.350 -0.001 0.000 0.223 162 E C 0.764 177.302 176.600 -0.105 0.000 1.244 162 E CA 0.870 57.114 56.400 -0.259 0.000 0.713 162 E CB -1.247 28.234 29.700 -0.365 0.000 1.178 162 E HN 1.171 nan 8.360 nan 0.000 0.370 163 G N -1.072 107.689 108.800 -0.065 0.000 2.157 163 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.239 163 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.239 163 G C 0.125 175.021 174.900 -0.006 0.000 0.982 163 G CA 0.243 45.325 45.100 -0.030 0.000 0.650 163 G HN 0.369 nan 8.290 nan 0.000 0.527 164 S N -0.314 115.391 115.700 0.009 0.000 2.568 164 S HA 0.847 5.316 4.470 -0.001 0.000 0.302 164 S C -0.237 174.368 174.600 0.008 0.000 1.082 164 S CA -0.103 58.112 58.200 0.026 0.000 1.009 164 S CB 2.257 65.501 63.200 0.072 0.000 1.069 164 S HN 0.475 nan 8.310 nan 0.000 0.500 165 T N 1.526 116.076 114.554 -0.006 0.000 2.971 165 T HA 0.555 4.904 4.350 -0.001 0.000 0.304 165 T C -1.426 173.255 174.700 -0.033 0.000 1.038 165 T CA -0.501 61.584 62.100 -0.025 0.000 1.007 165 T CB 1.555 70.406 68.868 -0.029 0.000 1.055 165 T HN 0.492 nan 8.240 nan 0.000 0.451 166 V N 2.970 122.853 119.914 -0.052 0.000 2.623 166 V HA 0.786 4.906 4.120 -0.001 0.000 0.304 166 V C -1.276 174.770 176.094 -0.080 0.000 1.054 166 V CA -0.567 61.698 62.300 -0.057 0.000 0.882 166 V CB 1.751 33.541 31.823 -0.056 0.000 1.002 166 V HN 0.959 nan 8.190 nan 0.000 0.424 167 E N 5.619 125.777 120.200 -0.070 0.000 2.224 167 E HA 0.561 4.910 4.350 -0.001 0.000 0.265 167 E C -1.281 175.279 176.600 -0.067 0.000 0.878 167 E CA -0.903 55.447 56.400 -0.083 0.000 0.759 167 E CB 1.645 31.305 29.700 -0.067 0.000 1.164 167 E HN 0.640 nan 8.360 nan 0.000 0.414 168 K N 2.085 122.436 120.400 -0.081 0.000 2.221 168 K HA 0.559 4.879 4.320 -0.001 0.000 0.243 168 K C -0.833 175.756 176.600 -0.018 0.000 0.968 168 K CA -0.752 55.504 56.287 -0.051 0.000 0.846 168 K CB 2.089 34.551 32.500 -0.064 0.000 1.141 168 K HN 0.554 nan 8.250 nan 0.000 0.434 169 T N 0.306 114.872 114.554 0.020 0.000 2.909 169 T HA 0.541 4.890 4.350 -0.001 0.000 0.299 169 T C -0.780 173.990 174.700 0.117 0.000 1.073 169 T CA -0.765 61.380 62.100 0.075 0.000 0.999 169 T CB 1.668 70.566 68.868 0.050 0.000 1.098 169 T HN 0.378 nan 8.240 nan 0.000 0.477 170 V N -0.759 119.284 119.914 0.214 0.000 2.962 170 V HA 1.077 5.196 4.120 -0.001 0.000 0.313 170 V C -0.763 175.509 176.094 0.297 0.000 1.099 170 V CA -1.293 61.176 62.300 0.282 0.000 0.971 170 V CB 1.498 33.563 31.823 0.403 0.000 1.028 170 V HN 1.211 nan 8.190 nan 0.000 0.430 171 A N 2.727 125.685 122.820 0.229 0.000 2.486 171 A HA 0.986 5.306 4.320 -0.001 0.000 0.300 171 A C -2.699 174.870 177.584 -0.025 0.000 1.048 171 A CA -1.408 50.636 52.037 0.010 0.000 0.696 171 A CB 1.032 20.023 19.000 -0.016 0.000 1.278 171 A HN 0.847 nan 8.150 nan 0.000 0.405 172 P HA 0.000 nan 4.420 nan 0.000 0.216 172 P CA 0.000 62.973 63.100 -0.212 0.000 0.800 172 P CB 0.000 31.359 31.700 -0.568 0.000 0.726