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 1zzo_1_A DATA FIRST_RESID 45 DATA SEQUENCE TVPAQLQFSA KTLDGHDFHG ESLLGKPAVL WFWAPWCPTC QGEAPVVGQV DATA SEQUENCE AASHPEVTFV GVAGLDQVPA MQEFVNKYPV KTFTQLADTD GSVWANFGVT DATA SEQUENCE QQPAYAFVDP HGNVDVVRGR MSQDELTRRV TALT 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 45 T HA 0.000 nan 4.350 nan 0.000 0.228 45 T C 0.000 174.707 174.700 0.012 0.000 1.109 45 T CA 0.000 62.104 62.100 0.006 0.000 1.349 45 T CB 0.000 68.870 68.868 0.003 0.000 0.612 46 V N 1.992 121.910 119.914 0.006 0.000 2.715 46 V HA 0.584 4.704 4.120 -0.000 0.000 0.299 46 V C -2.006 174.100 176.094 0.020 0.000 1.054 46 V CA -1.306 61.001 62.300 0.011 0.000 1.077 46 V CB -0.138 31.681 31.823 -0.006 0.000 0.972 46 V HN 0.720 nan 8.190 nan 0.000 0.484 47 P HA 0.222 nan 4.420 nan 0.000 0.271 47 P C 0.679 177.997 177.300 0.031 0.000 1.216 47 P CA 0.143 63.267 63.100 0.040 0.000 0.776 47 P CB 1.519 33.258 31.700 0.066 0.000 0.881 48 A N 3.515 126.345 122.820 0.017 0.000 1.986 48 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 48 A C 2.104 179.685 177.584 -0.005 0.000 1.171 48 A CA 1.738 53.779 52.037 0.006 0.000 0.640 48 A CB -0.982 18.015 19.000 -0.004 0.000 0.811 48 A HN 0.568 nan 8.150 nan 0.000 0.451 49 Q N -0.415 119.371 119.800 -0.024 0.000 2.226 49 Q HA 0.026 4.366 4.340 -0.000 0.000 0.204 49 Q C 1.550 177.559 176.000 0.015 0.000 0.975 49 Q CA 1.090 56.816 55.803 -0.129 0.000 0.866 49 Q CB -0.294 28.394 28.738 -0.082 0.000 0.915 49 Q HN 0.695 nan 8.270 nan 0.000 0.440 50 L N 0.122 121.424 121.223 0.132 0.000 2.607 50 L HA 0.087 4.427 4.340 -0.000 0.000 0.228 50 L C 0.176 177.054 176.870 0.014 0.000 1.123 50 L CA 0.005 54.951 54.840 0.177 0.000 0.890 50 L CB 0.145 42.262 42.059 0.096 0.000 1.103 50 L HN 0.155 nan 8.230 nan 0.000 0.468 51 Q N 1.720 121.570 119.800 0.084 0.000 2.844 51 Q HA 0.296 4.636 4.340 -0.000 0.000 0.235 51 Q C -1.003 175.097 176.000 0.166 0.000 1.336 51 Q CA -0.088 55.742 55.803 0.045 0.000 1.026 51 Q CB -0.078 28.682 28.738 0.037 0.000 1.513 51 Q HN 0.248 nan 8.270 nan 0.000 0.577 52 F N -1.948 118.047 119.950 0.075 0.000 2.693 52 F HA 0.697 5.224 4.527 -0.000 0.000 0.309 52 F C -0.901 174.986 175.800 0.146 0.000 1.129 52 F CA -1.192 56.871 58.000 0.105 0.000 0.948 52 F CB 0.873 39.947 39.000 0.124 0.000 1.315 52 F HN 0.048 nan 8.300 nan 0.000 0.447 53 S N 1.388 117.287 115.700 0.330 0.000 2.634 53 S HA 1.047 5.517 4.470 -0.000 0.000 0.296 53 S C -0.866 173.936 174.600 0.338 0.000 1.104 53 S CA -0.273 58.039 58.200 0.187 0.000 0.920 53 S CB 1.723 64.979 63.200 0.093 0.000 1.111 53 S HN 2.089 nan 8.310 nan 0.000 0.493 54 A N 0.703 123.674 122.820 0.252 0.000 2.511 54 A HA 0.792 5.112 4.320 -0.000 0.000 0.293 54 A C -1.868 175.805 177.584 0.147 0.000 1.098 54 A CA -0.914 51.261 52.037 0.229 0.000 0.643 54 A CB 0.990 20.180 19.000 0.317 0.000 1.302 54 A HN 0.590 nan 8.150 nan 0.000 0.446 55 K N 1.472 121.926 120.400 0.090 0.000 2.270 55 K HA 0.590 4.910 4.320 -0.000 0.000 0.255 55 K C -0.069 176.558 176.600 0.046 0.000 0.936 55 K CA -0.120 56.204 56.287 0.062 0.000 0.809 55 K CB 1.777 34.290 32.500 0.022 0.000 1.131 55 K HN 1.021 nan 8.250 nan 0.000 0.427 56 T N -0.835 113.763 114.554 0.073 0.000 2.849 56 T HA 0.234 4.584 4.350 -0.000 0.000 0.284 56 T C 1.701 176.414 174.700 0.022 0.000 1.004 56 T CA -0.653 61.480 62.100 0.054 0.000 1.021 56 T CB 0.605 69.554 68.868 0.136 0.000 1.013 56 T HN 0.481 nan 8.240 nan 0.000 0.527 57 L N 0.715 121.950 121.223 0.020 0.000 2.187 57 L HA -0.061 4.279 4.340 -0.000 0.000 0.213 57 L C 1.822 178.695 176.870 0.005 0.000 1.100 57 L CA 1.611 56.459 54.840 0.014 0.000 0.765 57 L CB -0.337 41.750 42.059 0.045 0.000 0.904 57 L HN 0.843 nan 8.230 nan 0.000 0.437 58 D N -1.090 119.318 120.400 0.014 0.000 2.395 58 D HA 0.065 4.705 4.640 -0.000 0.000 0.226 58 D C 1.181 177.360 176.300 -0.202 0.000 1.146 58 D CA 0.605 54.584 54.000 -0.034 0.000 0.830 58 D CB 0.128 40.956 40.800 0.047 0.000 0.958 58 D HN 0.231 nan 8.370 nan 0.000 0.501 59 G N 0.689 109.394 108.800 -0.159 0.000 2.147 59 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.244 59 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.244 59 G C -0.088 174.645 174.900 -0.277 0.000 1.005 59 G CA -0.105 44.867 45.100 -0.213 0.000 0.713 59 G HN 0.552 nan 8.290 nan 0.000 0.515 60 H N 0.370 119.465 119.070 0.043 0.000 2.567 60 H HA 0.410 4.966 4.556 -0.000 0.000 0.345 60 H C -0.332 175.030 175.328 0.056 0.000 1.169 60 H CA -0.655 55.425 56.048 0.054 0.000 1.227 60 H CB 1.208 31.014 29.762 0.074 0.000 1.607 60 H HN 0.211 nan 8.280 nan 0.000 0.534 61 D N 1.304 121.808 120.400 0.173 0.000 2.302 61 D HA 0.126 4.766 4.640 -0.000 0.000 0.248 61 D C -0.499 175.816 176.300 0.025 0.000 1.094 61 D CA 0.170 54.196 54.000 0.043 0.000 0.897 61 D CB 1.303 42.091 40.800 -0.020 0.000 1.200 61 D HN 0.255 nan 8.370 nan 0.000 0.429 62 F N 2.540 122.357 119.950 -0.222 0.000 2.540 62 F HA 0.246 4.773 4.527 0.000 0.000 0.317 62 F C -0.795 174.762 175.800 -0.405 0.000 1.104 62 F CA -0.636 57.248 58.000 -0.193 0.000 0.913 62 F CB 1.418 40.411 39.000 -0.011 0.000 1.170 62 F HN 0.240 nan 8.300 nan 0.000 0.450 63 H N 4.117 122.617 119.070 -0.949 0.000 2.539 63 H HA 0.278 4.834 4.556 -0.000 0.000 0.332 63 H C 0.820 175.464 175.328 -1.141 0.000 1.031 63 H CA -0.007 55.584 56.048 -0.761 0.000 1.206 63 H CB 1.860 31.354 29.762 -0.447 0.000 1.446 63 H HN 0.938 nan 8.280 nan 0.000 0.496 64 G N 2.602 110.810 108.800 -0.986 0.000 2.450 64 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.220 64 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.220 64 G C 1.157 175.808 174.900 -0.416 0.000 1.130 64 G CA 0.521 45.035 45.100 -0.977 0.000 0.760 64 G HN 0.484 nan 8.290 nan 0.000 0.557 65 E N 0.940 120.939 120.200 -0.334 0.000 2.333 65 E HA -0.070 4.280 4.350 -0.000 0.000 0.198 65 E C 2.670 179.179 176.600 -0.152 0.000 1.007 65 E CA 0.987 57.280 56.400 -0.179 0.000 0.845 65 E CB -0.092 29.514 29.700 -0.157 0.000 0.766 65 E HN 0.571 nan 8.360 nan 0.000 0.507 66 S N -0.068 115.496 115.700 -0.226 0.000 2.547 66 S HA -0.040 4.430 4.470 -0.000 0.000 0.235 66 S C 1.606 176.168 174.600 -0.062 0.000 0.980 66 S CA 0.480 58.584 58.200 -0.161 0.000 0.941 66 S CB -0.176 62.878 63.200 -0.244 0.000 0.763 66 S HN 0.238 nan 8.310 nan 0.000 0.532 67 L N 0.220 121.426 121.223 -0.028 0.000 2.529 67 L HA 0.380 4.720 4.340 -0.000 0.000 0.223 67 L C 0.679 177.576 176.870 0.046 0.000 1.113 67 L CA -0.297 54.579 54.840 0.060 0.000 0.861 67 L CB -0.266 41.881 42.059 0.147 0.000 1.012 67 L HN 0.303 nan 8.230 nan 0.000 0.461 68 L N 1.185 122.419 121.223 0.019 0.000 2.455 68 L HA 0.311 4.651 4.340 -0.000 0.000 0.272 68 L C 1.109 177.989 176.870 0.018 0.000 1.174 68 L CA 1.187 56.042 54.840 0.025 0.000 0.869 68 L CB 0.531 42.596 42.059 0.010 0.000 1.130 68 L HN 0.288 nan 8.230 nan 0.000 0.474 69 G N 2.905 111.717 108.800 0.020 0.000 2.175 69 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.244 69 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.244 69 G C 0.061 174.956 174.900 -0.009 0.000 0.982 69 G CA 0.385 45.487 45.100 0.004 0.000 0.641 69 G HN 0.868 nan 8.290 nan 0.000 0.527 70 K N -0.395 120.007 120.400 0.003 0.000 2.512 70 K HA 0.716 5.036 4.320 -0.000 0.000 0.263 70 K C -3.360 173.247 176.600 0.011 0.000 0.966 70 K CA -2.228 54.063 56.287 0.006 0.000 0.851 70 K CB 3.232 35.747 32.500 0.026 0.000 1.395 70 K HN 0.018 nan 8.250 nan 0.000 0.440 71 P HA 0.206 nan 4.420 nan 0.000 0.276 71 P C -1.170 176.126 177.300 -0.007 0.000 1.230 71 P CA -0.150 62.954 63.100 0.006 0.000 0.776 71 P CB 1.396 33.102 31.700 0.011 0.000 0.888 72 A N 2.833 125.631 122.820 -0.036 0.000 2.587 72 A HA 0.675 4.995 4.320 -0.000 0.000 0.293 72 A C -1.421 176.011 177.584 -0.253 0.000 1.087 72 A CA -0.618 51.351 52.037 -0.113 0.000 0.692 72 A CB 1.665 20.663 19.000 -0.003 0.000 1.291 72 A HN 0.284 nan 8.150 nan 0.000 0.407 73 V N 1.486 121.098 119.914 -0.504 0.000 2.525 73 V HA 0.456 4.576 4.120 -0.000 0.000 0.299 73 V C -1.087 174.695 176.094 -0.520 0.000 1.034 73 V CA -0.240 61.654 62.300 -0.677 0.000 0.863 73 V CB 1.370 32.502 31.823 -1.152 0.000 0.999 73 V HN 0.717 nan 8.190 nan 0.000 0.423 74 L N 4.584 125.529 121.223 -0.464 0.000 2.296 74 L HA 0.522 4.862 4.340 -0.000 0.000 0.286 74 L C -0.898 175.673 176.870 -0.498 0.000 1.023 74 L CA 0.025 54.555 54.840 -0.517 0.000 0.812 74 L CB 1.330 42.928 42.059 -0.768 0.000 1.223 74 L HN 0.768 nan 8.230 nan 0.000 0.421 75 W N 5.758 126.702 121.300 -0.593 0.000 2.318 75 W HA 0.534 5.194 4.660 -0.000 0.000 0.315 75 W C -1.500 174.701 176.519 -0.530 0.000 1.033 75 W CA -1.505 55.526 57.345 -0.523 0.000 1.275 75 W CB 0.674 30.030 29.460 -0.174 0.000 1.250 75 W HN 0.176 nan 8.180 nan 0.000 0.421 76 F N 8.287 127.832 119.950 -0.675 0.000 2.411 76 F HA 0.383 4.910 4.527 -0.000 0.000 0.355 76 F C 0.430 175.745 175.800 -0.808 0.000 1.117 76 F CA -0.502 56.988 58.000 -0.851 0.000 1.139 76 F CB 0.284 38.548 39.000 -1.227 0.000 1.120 76 F HN 0.373 nan 8.300 nan 0.000 0.493 77 W N 1.636 122.514 121.300 -0.704 0.000 3.029 77 W HA 0.896 5.556 4.660 0.000 0.000 0.339 77 W C -1.868 174.374 176.519 -0.462 0.000 1.198 77 W CA -1.948 54.948 57.345 -0.748 0.000 1.148 77 W CB 1.497 30.117 29.460 -1.401 0.000 1.451 77 W HN 0.632 nan 8.180 nan 0.000 0.564 78 A N 2.102 124.723 122.820 -0.332 0.000 2.371 78 A HA 0.654 4.974 4.320 -0.000 0.000 0.311 78 A C -2.044 175.171 177.584 -0.616 0.000 1.068 78 A CA -1.585 50.040 52.037 -0.686 0.000 0.744 78 A CB 1.963 20.235 19.000 -1.215 0.000 1.239 78 A HN 0.310 nan 8.150 nan 0.000 0.435 79 P HA -0.147 nan 4.420 nan 0.000 0.216 79 P C 1.130 178.492 177.300 0.104 0.000 1.150 79 P CA 1.536 64.620 63.100 -0.027 0.000 0.837 79 P CB 0.010 31.818 31.700 0.181 0.000 0.786 80 W N -2.386 119.019 121.300 0.174 0.000 3.256 80 W HA 0.282 4.942 4.660 -0.000 0.000 0.269 80 W C -0.214 176.400 176.519 0.159 0.000 1.310 80 W CA -0.558 56.884 57.345 0.161 0.000 1.673 80 W CB -1.277 28.241 29.460 0.096 0.000 1.115 80 W HN -0.119 nan 8.180 nan 0.000 0.686 81 C N 6.546 125.745 119.300 -0.169 0.000 2.464 81 C HA 0.166 4.626 4.460 -0.000 0.000 0.370 81 C C 0.366 175.434 174.990 0.129 0.000 1.267 81 C CA -1.820 57.182 59.018 -0.026 0.000 1.781 81 C CB 0.339 27.841 27.740 -0.395 0.000 2.431 81 C HN 0.078 nan 8.230 nan 0.000 0.556 82 P HA -0.106 nan 4.420 nan 0.000 0.218 82 P C 1.358 178.725 177.300 0.112 0.000 1.148 82 P CA 1.845 65.037 63.100 0.153 0.000 0.822 82 P CB -0.019 31.776 31.700 0.157 0.000 0.784 83 T N -0.473 114.152 114.554 0.119 0.000 2.777 83 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 83 T C 2.039 176.822 174.700 0.138 0.000 1.040 83 T CA 1.402 63.572 62.100 0.116 0.000 1.141 83 T CB -1.065 67.878 68.868 0.126 0.000 0.868 83 T HN 0.153 nan 8.240 nan 0.000 0.444 84 C N 1.449 120.842 119.300 0.156 0.000 2.440 84 C HA -0.051 4.409 4.460 -0.000 0.000 0.278 84 C C 2.898 178.028 174.990 0.233 0.000 1.295 84 C CA 0.450 59.634 59.018 0.275 0.000 1.738 84 C CB -1.126 26.709 27.740 0.159 0.000 1.987 84 C HN 0.605 nan 8.230 nan 0.000 0.492 85 Q N 0.361 120.193 119.800 0.054 0.000 2.124 85 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 85 Q C 2.455 178.189 176.000 -0.444 0.000 0.977 85 Q CA 1.775 57.285 55.803 -0.488 0.000 0.850 85 Q CB -0.399 28.211 28.738 -0.213 0.000 0.901 85 Q HN 0.789 nan 8.270 nan 0.000 0.429 86 G N 0.741 109.471 108.800 -0.116 0.000 2.421 86 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 86 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 86 G C 1.044 175.912 174.900 -0.053 0.000 1.143 86 G CA 0.345 45.410 45.100 -0.058 0.000 0.784 86 G HN 0.288 nan 8.290 nan 0.000 0.541 87 E N 0.550 120.750 120.200 0.000 0.000 2.371 87 E HA 0.181 4.531 4.350 -0.000 0.000 0.194 87 E C 2.785 179.290 176.600 -0.157 0.000 1.012 87 E CA 0.284 56.674 56.400 -0.016 0.000 0.860 87 E CB 0.048 29.818 29.700 0.117 0.000 0.811 87 E HN 0.373 nan 8.360 nan 0.000 0.502 88 A N 3.085 125.822 122.820 -0.138 0.000 1.884 88 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 88 A C -0.005 177.454 177.584 -0.208 0.000 1.197 88 A CA 1.625 53.535 52.037 -0.212 0.000 0.637 88 A CB -1.582 17.228 19.000 -0.318 0.000 0.827 88 A HN 0.194 nan 8.150 nan 0.000 0.450 89 P HA -0.076 nan 4.420 nan 0.000 0.220 89 P C 1.546 178.777 177.300 -0.115 0.000 1.148 89 P CA 1.438 64.487 63.100 -0.084 0.000 0.803 89 P CB -0.189 31.488 31.700 -0.040 0.000 0.782 90 V N 0.269 120.096 119.914 -0.144 0.000 2.323 90 V HA -0.159 3.961 4.120 -0.000 0.000 0.244 90 V C 2.858 178.822 176.094 -0.217 0.000 1.041 90 V CA 1.539 63.750 62.300 -0.148 0.000 1.025 90 V CB -1.091 30.657 31.823 -0.126 0.000 0.656 90 V HN -0.063 nan 8.190 nan 0.000 0.451 91 V N 1.080 120.792 119.914 -0.338 0.000 2.343 91 V HA -0.165 3.955 4.120 -0.000 0.000 0.247 91 V C 2.644 178.497 176.094 -0.402 0.000 1.051 91 V CA 2.133 64.164 62.300 -0.448 0.000 1.036 91 V CB -1.436 29.864 31.823 -0.870 0.000 0.654 91 V HN 0.605 nan 8.190 nan 0.000 0.451 92 G N -1.221 107.466 108.800 -0.190 0.000 2.418 92 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.217 92 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.217 92 G C 1.539 176.355 174.900 -0.140 0.000 1.158 92 G CA 0.987 46.065 45.100 -0.036 0.000 0.771 92 G HN 0.528 nan 8.290 nan 0.000 0.545 93 Q N -0.196 119.518 119.800 -0.143 0.000 2.050 93 Q HA -0.077 4.263 4.340 -0.000 0.000 0.202 93 Q C 2.714 178.630 176.000 -0.140 0.000 0.980 93 Q CA 1.562 57.297 55.803 -0.114 0.000 0.840 93 Q CB -0.136 28.551 28.738 -0.084 0.000 0.898 93 Q HN 0.318 nan 8.270 nan 0.000 0.424 94 V N 0.943 120.738 119.914 -0.198 0.000 2.407 94 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 94 V C 2.333 178.226 176.094 -0.335 0.000 1.055 94 V CA 1.664 63.871 62.300 -0.155 0.000 1.049 94 V CB -1.049 30.684 31.823 -0.149 0.000 0.662 94 V HN 0.505 nan 8.190 nan 0.000 0.455 95 A N 0.198 122.503 122.820 -0.858 0.000 1.902 95 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 95 A C 2.431 179.812 177.584 -0.337 0.000 1.181 95 A CA 2.116 53.481 52.037 -1.120 0.000 0.623 95 A CB -0.792 17.467 19.000 -1.236 0.000 0.818 95 A HN 0.570 nan 8.150 nan 0.000 0.443 96 A N -0.736 121.964 122.820 -0.200 0.000 1.972 96 A HA -0.029 4.291 4.320 -0.000 0.000 0.219 96 A C 2.318 179.860 177.584 -0.071 0.000 1.169 96 A CA 1.934 53.922 52.037 -0.082 0.000 0.635 96 A CB -0.647 18.318 19.000 -0.059 0.000 0.810 96 A HN 0.447 nan 8.150 nan 0.000 0.446 97 S N -0.978 114.679 115.700 -0.071 0.000 2.522 97 S HA 0.009 4.478 4.470 -0.000 0.000 0.227 97 S C 0.011 174.390 174.600 -0.369 0.000 0.986 97 S CA 0.479 58.585 58.200 -0.157 0.000 0.929 97 S CB -0.204 62.931 63.200 -0.108 0.000 0.769 97 S HN 0.739 nan 8.310 nan 0.000 0.529 98 H N 0.311 119.366 119.070 -0.026 0.000 2.348 98 H HA 0.254 4.810 4.556 -0.000 0.000 0.232 98 H C -2.071 173.301 175.328 0.072 0.000 1.419 98 H CA -1.705 54.370 56.048 0.044 0.000 1.416 98 H CB 0.683 30.514 29.762 0.116 0.000 1.510 98 H HN 0.081 nan 8.280 nan 0.000 0.507 99 P HA -0.186 nan 4.420 nan 0.000 0.228 99 P C 1.174 178.542 177.300 0.113 0.000 1.151 99 P CA 0.974 64.129 63.100 0.091 0.000 0.770 99 P CB 0.623 32.348 31.700 0.042 0.000 0.786 100 E N 0.328 120.601 120.200 0.121 0.000 2.358 100 E HA -0.011 4.339 4.350 -0.000 0.000 0.195 100 E C 0.345 177.020 176.600 0.124 0.000 1.010 100 E CA 0.448 56.911 56.400 0.105 0.000 0.856 100 E CB -0.583 29.171 29.700 0.090 0.000 0.795 100 E HN 0.074 nan 8.360 nan 0.000 0.504 101 V N 2.100 122.126 119.914 0.186 0.000 2.427 101 V HA 0.184 4.304 4.120 -0.000 0.000 0.286 101 V C 0.045 176.264 176.094 0.208 0.000 1.034 101 V CA -0.551 61.849 62.300 0.165 0.000 0.893 101 V CB 1.569 33.506 31.823 0.190 0.000 0.982 101 V HN 0.024 nan 8.190 nan 0.000 0.452 102 T N 6.171 120.788 114.554 0.105 0.000 2.723 102 T HA 0.452 4.802 4.350 -0.000 0.000 0.297 102 T C -0.423 174.310 174.700 0.055 0.000 0.925 102 T CA 0.190 62.376 62.100 0.144 0.000 1.030 102 T CB -0.278 68.671 68.868 0.136 0.000 0.905 102 T HN 0.293 nan 8.240 nan 0.000 0.502 103 F N 2.722 122.646 119.950 -0.044 0.000 2.394 103 F HA 0.532 5.059 4.527 0.000 0.000 0.340 103 F C 0.182 175.980 175.800 -0.004 0.000 1.105 103 F CA -0.811 57.068 58.000 -0.202 0.000 1.124 103 F CB 1.320 39.907 39.000 -0.688 0.000 1.145 103 F HN 0.169 nan 8.300 nan 0.000 0.505 104 V N 2.917 122.897 119.914 0.111 0.000 2.482 104 V HA 0.535 4.655 4.120 -0.000 0.000 0.295 104 V C 0.166 176.365 176.094 0.175 0.000 1.026 104 V CA -1.014 61.371 62.300 0.142 0.000 0.856 104 V CB 1.450 33.207 31.823 -0.110 0.000 1.001 104 V HN 0.896 nan 8.190 nan 0.000 0.424 105 G N 2.949 112.025 108.800 0.461 0.000 2.415 105 G HA2 0.529 4.489 3.960 -0.000 0.000 0.269 105 G HA3 0.529 4.489 3.960 -0.000 0.000 0.269 105 G C -0.659 174.197 174.900 -0.073 0.000 1.209 105 G CA -0.298 45.076 45.100 0.458 0.000 0.835 105 G HN 0.619 nan 8.290 nan 0.000 0.534 106 V N 2.020 121.665 119.914 -0.449 0.000 2.327 106 V HA 0.535 4.655 4.120 -0.000 0.000 0.272 106 V C 0.556 176.230 176.094 -0.700 0.000 1.019 106 V CA -0.956 61.020 62.300 -0.541 0.000 0.814 106 V CB 0.667 32.061 31.823 -0.715 0.000 1.040 106 V HN 1.050 nan 8.190 nan 0.000 0.440 107 A N 3.311 125.506 122.820 -1.043 0.000 2.366 107 A HA 0.875 5.195 4.320 -0.000 0.000 0.272 107 A C 0.611 177.702 177.584 -0.822 0.000 1.135 107 A CA 0.477 51.594 52.037 -1.533 0.000 0.804 107 A CB 0.769 18.602 19.000 -1.945 0.000 1.064 107 A HN 1.048 nan 8.150 nan 0.000 0.499 108 G N -0.445 107.871 108.800 -0.807 0.000 2.727 108 G HA2 0.529 4.489 3.960 -0.000 0.000 0.289 108 G HA3 0.529 4.489 3.960 -0.000 0.000 0.289 108 G C -0.184 174.275 174.900 -0.735 0.000 1.418 108 G CA -0.580 43.922 45.100 -0.997 0.000 0.818 108 G HN 1.339 nan 8.290 nan 0.000 0.486 109 L N -0.462 120.394 121.223 -0.612 0.000 3.717 109 L HA -0.161 4.179 4.340 -0.000 0.000 0.411 109 L C -0.352 176.553 176.870 0.059 0.000 1.233 109 L CA 1.080 55.801 54.840 -0.198 0.000 0.917 109 L CB -1.586 40.496 42.059 0.039 0.000 1.902 109 L HN 0.722 nan 8.230 nan 0.000 0.894 110 D N -1.910 118.441 120.400 -0.081 0.000 2.809 110 D HA 0.321 4.961 4.640 -0.000 0.000 0.336 110 D C -1.132 175.123 176.300 -0.075 0.000 1.367 110 D CA -0.469 53.534 54.000 0.005 0.000 0.815 110 D CB 0.939 41.800 40.800 0.103 0.000 1.381 110 D HN -0.024 nan 8.370 nan 0.000 0.471 111 Q N 0.076 119.857 119.800 -0.032 0.000 2.240 111 Q HA 0.387 4.727 4.340 -0.000 0.000 0.260 111 Q C 1.246 177.225 176.000 -0.036 0.000 1.018 111 Q CA -0.660 55.116 55.803 -0.045 0.000 0.898 111 Q CB 1.373 30.097 28.738 -0.022 0.000 1.301 111 Q HN 0.292 nan 8.270 nan 0.000 0.469 112 V N 1.782 121.673 119.914 -0.038 0.000 2.278 112 V HA -0.259 3.861 4.120 -0.000 0.000 0.251 112 V C -0.932 175.174 176.094 0.021 0.000 1.062 112 V CA 2.394 64.682 62.300 -0.020 0.000 1.038 112 V CB -1.569 30.242 31.823 -0.020 0.000 0.646 112 V HN 0.638 nan 8.190 nan 0.000 0.447 113 P HA -0.202 nan 4.420 nan 0.000 0.216 113 P C 1.686 179.035 177.300 0.082 0.000 1.153 113 P CA 2.215 65.343 63.100 0.046 0.000 0.858 113 P CB -0.182 31.540 31.700 0.035 0.000 0.789 114 A N -1.292 121.582 122.820 0.091 0.000 1.930 114 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 114 A C 2.147 179.856 177.584 0.208 0.000 1.175 114 A CA 1.762 53.887 52.037 0.147 0.000 0.627 114 A CB -1.373 17.718 19.000 0.151 0.000 0.815 114 A HN 0.117 nan 8.150 nan 0.000 0.443 115 M N -0.844 118.851 119.600 0.158 0.000 2.132 115 M HA -0.216 4.264 4.480 -0.000 0.000 0.263 115 M C 2.372 178.873 176.300 0.335 0.000 1.065 115 M CA 1.671 57.130 55.300 0.264 0.000 1.122 115 M CB -0.495 32.138 32.600 0.056 0.000 1.365 115 M HN 0.472 nan 8.290 nan 0.000 0.411 116 Q N 0.306 120.220 119.800 0.191 0.000 2.124 116 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 116 Q C 1.847 177.935 176.000 0.146 0.000 0.977 116 Q CA 1.358 57.250 55.803 0.148 0.000 0.850 116 Q CB -0.225 28.563 28.738 0.083 0.000 0.901 116 Q HN 0.591 nan 8.270 nan 0.000 0.429 117 E N 0.251 120.544 120.200 0.156 0.000 2.077 117 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 117 E C 1.665 178.348 176.600 0.138 0.000 0.989 117 E CA 0.963 57.434 56.400 0.118 0.000 0.800 117 E CB -0.163 29.614 29.700 0.127 0.000 0.746 117 E HN 0.276 nan 8.360 nan 0.000 0.452 118 F N 1.391 121.403 119.950 0.104 0.000 2.075 118 F HA -0.228 4.299 4.527 0.000 0.000 0.297 118 F C 2.308 178.136 175.800 0.047 0.000 1.113 118 F CA 1.562 59.639 58.000 0.129 0.000 1.218 118 F CB -0.211 38.862 39.000 0.122 0.000 0.984 118 F HN -0.084 nan 8.300 nan 0.000 0.472 119 V N -1.028 119.050 119.914 0.272 0.000 2.594 119 V HA -0.225 3.895 4.120 -0.000 0.000 0.253 119 V C 1.968 178.041 176.094 -0.034 0.000 1.069 119 V CA 2.107 64.465 62.300 0.096 0.000 1.082 119 V CB -1.088 30.817 31.823 0.137 0.000 0.680 119 V HN 0.355 nan 8.190 nan 0.000 0.469 120 N N 0.700 119.377 118.700 -0.037 0.000 2.216 120 N HA -0.081 4.659 4.740 -0.000 0.000 0.183 120 N C 1.834 177.226 175.510 -0.196 0.000 1.017 120 N CA 1.415 54.412 53.050 -0.087 0.000 0.861 120 N CB -0.378 38.075 38.487 -0.056 0.000 0.986 120 N HN 0.432 nan 8.380 nan 0.000 0.428 121 K N 0.274 120.470 120.400 -0.340 0.000 2.116 121 K HA -0.006 4.314 4.320 -0.000 0.000 0.203 121 K C -0.196 175.923 176.600 -0.802 0.000 1.052 121 K CA 0.711 56.615 56.287 -0.639 0.000 0.952 121 K CB 0.095 32.026 32.500 -0.949 0.000 0.729 121 K HN 0.171 nan 8.250 nan 0.000 0.446 122 Y N 0.955 121.043 120.300 -0.354 0.000 2.446 122 Y HA 0.295 4.845 4.550 -0.000 0.000 0.338 122 Y C -1.954 173.801 175.900 -0.241 0.000 1.055 122 Y CA -2.816 55.078 58.100 -0.344 0.000 1.101 122 Y CB 1.145 39.265 38.460 -0.567 0.000 1.221 122 Y HN -0.009 nan 8.280 nan 0.000 0.460 123 P HA -0.015 nan 4.420 nan 0.000 0.238 123 P C 0.133 177.420 177.300 -0.023 0.000 1.729 123 P CA 0.459 63.539 63.100 -0.034 0.000 1.055 123 P CB -0.312 31.374 31.700 -0.024 0.000 1.980 124 V N -1.965 117.902 119.914 -0.078 0.000 3.111 124 V HA 0.321 4.441 4.120 -0.000 0.000 0.343 124 V C 1.323 177.151 176.094 -0.443 0.000 1.417 124 V CA -0.086 62.082 62.300 -0.221 0.000 1.142 124 V CB -0.163 31.596 31.823 -0.107 0.000 1.114 124 V HN -0.049 nan 8.190 nan 0.000 0.520 125 K N 0.518 120.792 120.400 -0.210 0.000 2.418 125 K HA 0.114 4.434 4.320 -0.000 0.000 0.195 125 K C 1.678 178.206 176.600 -0.120 0.000 1.035 125 K CA 1.117 57.310 56.287 -0.157 0.000 1.003 125 K CB 0.085 32.543 32.500 -0.070 0.000 0.793 125 K HN 0.565 nan 8.250 nan 0.000 0.494 126 T N 0.863 115.366 114.554 -0.086 0.000 3.035 126 T HA -0.015 4.335 4.350 -0.000 0.000 0.268 126 T C 0.269 175.060 174.700 0.151 0.000 1.109 126 T CA 0.662 62.788 62.100 0.045 0.000 1.119 126 T CB -0.140 68.785 68.868 0.096 0.000 0.900 126 T HN 0.164 nan 8.240 nan 0.000 0.503 127 F N -0.238 119.760 119.950 0.080 0.000 2.611 127 F HA 0.666 5.193 4.527 -0.000 0.000 0.324 127 F C -0.106 175.774 175.800 0.133 0.000 1.061 127 F CA -1.622 56.448 58.000 0.117 0.000 0.954 127 F CB 0.213 39.304 39.000 0.152 0.000 1.301 127 F HN -0.420 nan 8.300 nan 0.000 0.482 128 T N 2.610 117.363 114.554 0.332 0.000 2.905 128 T HA 0.093 4.443 4.350 -0.000 0.000 0.299 128 T C -0.423 174.362 174.700 0.142 0.000 1.024 128 T CA -0.026 62.178 62.100 0.174 0.000 1.151 128 T CB -0.009 68.926 68.868 0.112 0.000 0.987 128 T HN 0.419 nan 8.240 nan 0.000 0.535 129 Q N 2.854 122.686 119.800 0.052 0.000 2.325 129 Q HA 0.438 4.778 4.340 -0.000 0.000 0.270 129 Q C -0.614 175.372 176.000 -0.024 0.000 1.020 129 Q CA -0.432 55.414 55.803 0.072 0.000 0.785 129 Q CB 2.185 31.002 28.738 0.130 0.000 1.259 129 Q HN 0.600 nan 8.270 nan 0.000 0.452 130 L N 1.123 122.276 121.223 -0.115 0.000 2.307 130 L HA 0.643 4.983 4.340 -0.000 0.000 0.282 130 L C 0.272 177.025 176.870 -0.195 0.000 1.051 130 L CA -1.002 53.747 54.840 -0.152 0.000 0.804 130 L CB 1.430 43.375 42.059 -0.190 0.000 1.197 130 L HN 0.571 nan 8.230 nan 0.000 0.431 131 A N 1.505 124.238 122.820 -0.145 0.000 2.774 131 A HA 0.179 4.499 4.320 -0.000 0.000 0.326 131 A C 0.018 177.493 177.584 -0.182 0.000 1.478 131 A CA -0.362 51.562 52.037 -0.189 0.000 1.099 131 A CB -0.349 18.580 19.000 -0.119 0.000 1.148 131 A HN 0.720 nan 8.150 nan 0.000 0.519 132 D N 2.796 123.043 120.400 -0.255 0.000 2.994 132 D HA 0.065 4.705 4.640 -0.000 0.000 0.240 132 D C 1.689 177.813 176.300 -0.293 0.000 1.195 132 D CA 0.803 54.665 54.000 -0.230 0.000 0.957 132 D CB 0.040 40.707 40.800 -0.222 0.000 1.105 132 D HN 0.539 nan 8.370 nan 0.000 0.477 133 T N -2.088 112.336 114.554 -0.217 0.000 2.881 133 T HA -0.226 4.124 4.350 -0.000 0.000 0.270 133 T C 1.333 175.929 174.700 -0.173 0.000 1.068 133 T CA 1.110 63.090 62.100 -0.200 0.000 1.131 133 T CB -0.130 68.657 68.868 -0.136 0.000 0.871 133 T HN 0.273 nan 8.240 nan 0.000 0.479 134 D N 1.020 121.341 120.400 -0.132 0.000 2.340 134 D HA 0.198 4.838 4.640 -0.000 0.000 0.220 134 D C 1.687 177.918 176.300 -0.115 0.000 1.039 134 D CA 0.496 54.437 54.000 -0.100 0.000 0.866 134 D CB -0.939 39.829 40.800 -0.053 0.000 0.913 134 D HN 0.585 nan 8.370 nan 0.000 0.523 135 G N 0.534 109.225 108.800 -0.183 0.000 2.166 135 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.260 135 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.260 135 G C 1.216 176.087 174.900 -0.048 0.000 0.986 135 G CA 1.172 46.153 45.100 -0.198 0.000 0.683 135 G HN 0.646 nan 8.290 nan 0.000 0.527 136 S N -1.199 114.490 115.700 -0.019 0.000 2.383 136 S HA 0.005 4.475 4.470 -0.000 0.000 0.227 136 S C 2.231 176.860 174.600 0.049 0.000 1.026 136 S CA 1.687 59.903 58.200 0.026 0.000 0.981 136 S CB -0.154 63.070 63.200 0.040 0.000 0.818 136 S HN 0.704 nan 8.310 nan 0.000 0.472 137 V N -0.011 119.938 119.914 0.059 0.000 2.379 137 V HA -0.076 4.044 4.120 -0.000 0.000 0.245 137 V C 2.353 178.639 176.094 0.320 0.000 1.044 137 V CA 1.452 63.768 62.300 0.027 0.000 1.036 137 V CB -1.133 30.676 31.823 -0.024 0.000 0.664 137 V HN 0.528 nan 8.190 nan 0.000 0.453 138 W N 0.585 121.927 121.300 0.070 0.000 2.338 138 W HA -0.121 4.539 4.660 -0.000 0.000 0.304 138 W C 2.713 179.221 176.519 -0.019 0.000 1.212 138 W CA 1.602 58.982 57.345 0.060 0.000 1.264 138 W CB -1.193 28.252 29.460 -0.024 0.000 1.142 138 W HN 0.228 nan 8.180 nan 0.000 0.512 139 A N 0.052 122.999 122.820 0.212 0.000 1.908 139 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 139 A C 1.880 179.476 177.584 0.020 0.000 1.181 139 A CA 2.133 54.222 52.037 0.086 0.000 0.627 139 A CB -1.218 17.813 19.000 0.051 0.000 0.818 139 A HN 0.406 nan 8.150 nan 0.000 0.445 140 N N -1.570 117.122 118.700 -0.013 0.000 2.272 140 N HA -0.116 4.624 4.740 -0.000 0.000 0.185 140 N C 0.736 176.046 175.510 -0.333 0.000 1.014 140 N CA 1.430 54.374 53.050 -0.177 0.000 0.870 140 N CB -0.290 38.025 38.487 -0.287 0.000 0.975 140 N HN 0.420 nan 8.380 nan 0.000 0.433 141 F N -0.969 118.926 119.950 -0.091 0.000 2.653 141 F HA 0.385 4.912 4.527 0.000 0.000 0.304 141 F C 1.596 177.271 175.800 -0.209 0.000 1.092 141 F CA 0.187 58.100 58.000 -0.145 0.000 1.279 141 F CB 0.442 39.311 39.000 -0.219 0.000 1.044 141 F HN 0.037 nan 8.300 nan 0.000 0.564 142 G N 1.155 109.937 108.800 -0.030 0.000 2.198 142 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.260 142 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.260 142 G C -0.123 174.703 174.900 -0.124 0.000 1.025 142 G CA 0.196 45.264 45.100 -0.054 0.000 0.769 142 G HN 0.154 nan 8.290 nan 0.000 0.507 143 V N 0.999 120.779 119.914 -0.224 0.000 2.383 143 V HA 0.559 4.679 4.120 -0.000 0.000 0.275 143 V C 1.403 177.453 176.094 -0.073 0.000 1.036 143 V CA 0.642 62.703 62.300 -0.398 0.000 0.889 143 V CB 1.269 32.422 31.823 -1.117 0.000 0.985 143 V HN 0.667 nan 8.190 nan 0.000 0.459 144 T N 1.168 115.711 114.554 -0.018 0.000 2.969 144 T HA 0.302 4.652 4.350 -0.000 0.000 0.250 144 T C 0.407 175.246 174.700 0.232 0.000 1.021 144 T CA -0.043 62.151 62.100 0.156 0.000 1.003 144 T CB 0.336 69.252 68.868 0.080 0.000 1.040 144 T HN 0.568 nan 8.240 nan 0.000 0.492 145 Q N 1.558 121.401 119.800 0.071 0.000 2.359 145 Q HA 0.452 4.792 4.340 -0.000 0.000 0.274 145 Q C -1.300 174.648 176.000 -0.087 0.000 1.074 145 Q CA -1.141 54.728 55.803 0.110 0.000 0.810 145 Q CB 2.332 31.125 28.738 0.090 0.000 1.342 145 Q HN 0.301 nan 8.270 nan 0.000 0.427 146 Q N 1.735 121.532 119.800 -0.005 0.000 2.205 146 Q HA 0.609 4.949 4.340 -0.000 0.000 0.249 146 Q C -2.596 173.400 176.000 -0.008 0.000 0.948 146 Q CA -1.907 53.819 55.803 -0.128 0.000 0.895 146 Q CB 0.875 29.559 28.738 -0.090 0.000 1.249 146 Q HN 0.337 nan 8.270 nan 0.000 0.458 147 P HA 0.629 nan 4.420 nan 0.000 0.281 147 P C -1.434 175.822 177.300 -0.074 0.000 1.264 147 P CA -0.471 62.612 63.100 -0.027 0.000 0.824 147 P CB 1.390 33.188 31.700 0.162 0.000 1.092 148 A N 0.699 123.398 122.820 -0.203 0.000 2.606 148 A HA 0.727 5.047 4.320 -0.000 0.000 0.293 148 A C -1.998 175.469 177.584 -0.196 0.000 1.082 148 A CA -0.548 51.398 52.037 -0.153 0.000 0.685 148 A CB 1.151 19.897 19.000 -0.423 0.000 1.284 148 A HN 0.480 nan 8.150 nan 0.000 0.408 149 Y N -0.431 119.910 120.300 0.067 0.000 2.457 149 Y HA 0.640 5.190 4.550 -0.000 0.000 0.343 149 Y C 0.317 176.090 175.900 -0.212 0.000 0.994 149 Y CA -0.310 57.744 58.100 -0.077 0.000 1.031 149 Y CB 2.597 40.939 38.460 -0.197 0.000 1.246 149 Y HN 0.986 nan 8.280 nan 0.000 0.449 150 A N 3.655 126.347 122.820 -0.213 0.000 2.304 150 A HA 0.772 5.092 4.320 -0.000 0.000 0.314 150 A C -1.633 175.715 177.584 -0.394 0.000 1.187 150 A CA -0.513 51.414 52.037 -0.184 0.000 0.810 150 A CB 0.036 18.888 19.000 -0.247 0.000 1.183 150 A HN 0.591 nan 8.150 nan 0.000 0.487 151 F N 2.169 122.145 119.950 0.043 0.000 2.404 151 F HA 0.493 5.020 4.527 -0.000 0.000 0.354 151 F C 0.137 175.958 175.800 0.034 0.000 1.122 151 F CA -0.511 57.487 58.000 -0.003 0.000 1.080 151 F CB 2.017 41.006 39.000 -0.018 0.000 1.131 151 F HN 0.251 nan 8.300 nan 0.000 0.471 152 V N 3.392 123.387 119.914 0.135 0.000 2.378 152 V HA 0.266 4.386 4.120 -0.000 0.000 0.288 152 V C -0.460 175.691 176.094 0.096 0.000 1.016 152 V CA -0.910 61.470 62.300 0.132 0.000 0.840 152 V CB 1.315 33.213 31.823 0.126 0.000 0.994 152 V HN 0.713 nan 8.190 nan 0.000 0.431 153 D N 5.496 125.953 120.400 0.094 0.000 2.387 153 D HA 0.346 4.986 4.640 -0.000 0.000 0.251 153 D C -2.096 174.205 176.300 0.001 0.000 1.141 153 D CA -2.396 51.630 54.000 0.042 0.000 0.987 153 D CB 0.996 41.827 40.800 0.051 0.000 1.116 153 D HN 0.168 nan 8.370 nan 0.000 0.491 154 P HA -0.139 nan 4.420 nan 0.000 0.223 154 P C 0.618 177.837 177.300 -0.134 0.000 1.144 154 P CA 1.104 64.118 63.100 -0.144 0.000 0.783 154 P CB -0.022 31.537 31.700 -0.235 0.000 0.771 155 H N -2.228 116.866 119.070 0.040 0.000 2.548 155 H HA 0.248 4.804 4.556 -0.000 0.000 0.265 155 H C 1.714 177.067 175.328 0.043 0.000 0.969 155 H CA 1.185 57.255 56.048 0.036 0.000 1.155 155 H CB -0.167 29.614 29.762 0.031 0.000 1.394 155 H HN 0.149 nan 8.280 nan 0.000 0.570 156 G N 0.929 109.815 108.800 0.142 0.000 2.176 156 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.232 156 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.232 156 G C 0.007 174.987 174.900 0.133 0.000 0.986 156 G CA -0.119 45.056 45.100 0.124 0.000 0.643 156 G HN 0.425 nan 8.290 nan 0.000 0.522 157 N N -0.104 118.681 118.700 0.142 0.000 2.492 157 N HA 0.414 5.154 4.740 -0.000 0.000 0.262 157 N C -0.239 175.361 175.510 0.149 0.000 1.202 157 N CA 0.239 53.367 53.050 0.131 0.000 0.926 157 N CB 1.462 40.025 38.487 0.126 0.000 1.078 157 N HN 0.123 nan 8.380 nan 0.000 0.454 158 V N 1.539 121.547 119.914 0.157 0.000 2.487 158 V HA 0.268 4.388 4.120 -0.000 0.000 0.298 158 V C -0.641 175.566 176.094 0.189 0.000 1.028 158 V CA -0.619 61.803 62.300 0.205 0.000 0.860 158 V CB 1.704 33.684 31.823 0.263 0.000 0.991 158 V HN 0.665 nan 8.190 nan 0.000 0.427 159 D N 3.529 124.062 120.400 0.220 0.000 2.481 159 D HA 0.540 5.180 4.640 -0.000 0.000 0.246 159 D C -0.951 175.505 176.300 0.261 0.000 1.109 159 D CA -0.200 53.925 54.000 0.207 0.000 0.845 159 D CB 2.039 42.947 40.800 0.179 0.000 1.160 159 D HN 0.273 nan 8.370 nan 0.000 0.534 160 V N 4.154 124.179 119.914 0.185 0.000 2.394 160 V HA 0.451 4.571 4.120 -0.000 0.000 0.282 160 V C -0.058 176.122 176.094 0.144 0.000 1.031 160 V CA -0.732 61.653 62.300 0.142 0.000 0.881 160 V CB 1.595 33.450 31.823 0.053 0.000 0.982 160 V HN 0.446 nan 8.190 nan 0.000 0.451 161 V N 6.293 126.331 119.914 0.206 0.000 2.409 161 V HA 0.485 4.605 4.120 -0.000 0.000 0.291 161 V C 0.080 176.272 176.094 0.162 0.000 1.020 161 V CA -0.773 61.650 62.300 0.205 0.000 0.848 161 V CB 1.643 33.657 31.823 0.319 0.000 0.990 161 V HN 0.811 nan 8.190 nan 0.000 0.430 162 R N 3.368 123.918 120.500 0.083 0.000 2.265 162 R HA 0.759 5.098 4.340 -0.000 0.000 0.319 162 R C 0.440 176.792 176.300 0.087 0.000 1.006 162 R CA 0.048 56.173 56.100 0.042 0.000 0.880 162 R CB 1.634 31.925 30.300 -0.015 0.000 1.077 162 R HN 1.061 nan 8.270 nan 0.000 0.454 163 G N 1.864 110.737 108.800 0.122 0.000 2.343 163 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.465 163 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.465 163 G C -1.186 173.849 174.900 0.225 0.000 1.282 163 G CA -1.181 44.000 45.100 0.135 0.000 0.996 163 G HN 0.661 nan 8.290 nan 0.000 0.521 164 R N -1.107 119.501 120.500 0.180 0.000 2.637 164 R HA 0.776 5.116 4.340 -0.000 0.000 0.269 164 R C 0.040 176.422 176.300 0.137 0.000 1.089 164 R CA -0.444 55.779 56.100 0.206 0.000 1.177 164 R CB 0.890 31.271 30.300 0.134 0.000 1.091 164 R HN 0.750 nan 8.270 nan 0.000 0.540 165 M N 1.468 121.115 119.600 0.079 0.000 2.322 165 M HA 0.204 4.684 4.480 -0.000 0.000 0.286 165 M C -0.933 175.317 176.300 -0.084 0.000 1.111 165 M CA -0.430 54.817 55.300 -0.088 0.000 0.941 165 M CB 2.536 34.906 32.600 -0.385 0.000 1.671 165 M HN 1.004 nan 8.290 nan 0.000 0.470 166 S N 2.280 117.934 115.700 -0.075 0.000 2.614 166 S HA 0.157 4.627 4.470 -0.000 0.000 0.265 166 S C 0.652 175.200 174.600 -0.087 0.000 1.303 166 S CA -0.345 57.818 58.200 -0.062 0.000 1.000 166 S CB 1.358 64.530 63.200 -0.047 0.000 0.935 166 S HN 0.938 nan 8.310 nan 0.000 0.551 167 Q N 0.244 120.002 119.800 -0.070 0.000 2.124 167 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 167 Q C 0.994 176.954 176.000 -0.067 0.000 0.977 167 Q CA 1.928 57.688 55.803 -0.072 0.000 0.850 167 Q CB -0.238 28.467 28.738 -0.055 0.000 0.901 167 Q HN 0.809 nan 8.270 nan 0.000 0.429 168 D N 0.185 120.551 120.400 -0.057 0.000 2.117 168 D HA -0.186 4.454 4.640 -0.000 0.000 0.198 168 D C 1.616 177.869 176.300 -0.077 0.000 0.982 168 D CA 1.189 55.157 54.000 -0.054 0.000 0.828 168 D CB -0.127 40.647 40.800 -0.043 0.000 0.967 168 D HN 0.438 nan 8.370 nan 0.000 0.464 169 E N 0.081 120.225 120.200 -0.093 0.000 2.072 169 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 169 E C 2.140 178.644 176.600 -0.160 0.000 0.985 169 E CA 0.379 56.703 56.400 -0.126 0.000 0.801 169 E CB -0.021 29.603 29.700 -0.127 0.000 0.750 169 E HN 0.033 nan 8.360 nan 0.000 0.452 170 L N 0.897 122.031 121.223 -0.148 0.000 2.046 170 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 170 L C 2.257 179.067 176.870 -0.099 0.000 1.077 170 L CA 2.074 56.845 54.840 -0.115 0.000 0.747 170 L CB -0.872 41.114 42.059 -0.122 0.000 0.896 170 L HN 0.110 nan 8.230 nan 0.000 0.432 171 T N -0.427 114.064 114.554 -0.106 0.000 2.684 171 T HA -0.205 4.145 4.350 -0.000 0.000 0.267 171 T C 2.001 176.620 174.700 -0.135 0.000 1.036 171 T CA 1.831 63.855 62.100 -0.127 0.000 1.148 171 T CB -0.203 68.641 68.868 -0.039 0.000 0.863 171 T HN 0.347 nan 8.240 nan 0.000 0.436 172 R N 0.530 120.961 120.500 -0.114 0.000 2.096 172 R HA 0.065 4.404 4.340 -0.000 0.000 0.235 172 R C 2.772 178.972 176.300 -0.167 0.000 1.127 172 R CA 1.086 57.116 56.100 -0.115 0.000 0.968 172 R CB -0.144 30.092 30.300 -0.106 0.000 0.861 172 R HN 0.316 nan 8.270 nan 0.000 0.440 173 R N 0.003 120.353 120.500 -0.250 0.000 2.075 173 R HA -0.058 4.282 4.340 -0.000 0.000 0.232 173 R C 2.258 178.408 176.300 -0.250 0.000 1.126 173 R CA 1.173 57.032 56.100 -0.402 0.000 0.963 173 R CB -0.279 29.495 30.300 -0.877 0.000 0.858 173 R HN 0.062 nan 8.270 nan 0.000 0.435 174 V N 1.062 120.891 119.914 -0.143 0.000 2.343 174 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 174 V C 2.624 178.661 176.094 -0.094 0.000 1.051 174 V CA 2.348 64.595 62.300 -0.089 0.000 1.036 174 V CB -0.748 30.969 31.823 -0.177 0.000 0.654 174 V HN 0.581 nan 8.190 nan 0.000 0.451 175 T N -0.978 113.511 114.554 -0.108 0.000 2.788 175 T HA -0.147 4.202 4.350 -0.000 0.000 0.268 175 T C 1.900 176.585 174.700 -0.026 0.000 1.044 175 T CA 1.456 63.541 62.100 -0.025 0.000 1.139 175 T CB -0.501 68.366 68.868 -0.003 0.000 0.867 175 T HN 0.460 nan 8.240 nan 0.000 0.454 176 A N 1.585 124.367 122.820 -0.063 0.000 2.019 176 A HA 0.186 4.506 4.320 -0.000 0.000 0.219 176 A C 2.417 179.981 177.584 -0.034 0.000 1.164 176 A CA 1.150 53.153 52.037 -0.057 0.000 0.644 176 A CB -0.882 18.059 19.000 -0.099 0.000 0.805 176 A HN 0.588 nan 8.150 nan 0.000 0.449 177 L N -0.654 120.553 121.223 -0.027 0.000 2.201 177 L HA -0.025 4.315 4.340 -0.000 0.000 0.212 177 L C 1.966 178.832 176.870 -0.007 0.000 1.105 177 L CA 0.947 55.785 54.840 -0.002 0.000 0.775 177 L CB -1.250 40.821 42.059 0.019 0.000 0.913 177 L HN 0.570 nan 8.230 nan 0.000 0.440 178 T N 0.000 114.555 114.554 0.002 0.000 3.816 178 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 178 T CA 0.000 62.103 62.100 0.005 0.000 1.349 178 T CB 0.000 nan 68.868 nan 0.000 0.612 178 T HN 0.000 nan 8.240 nan 0.000 0.658