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 3dhn_1_A DATA FIRST_RESID 3 DATA SEQUENCE KVKKIVLIGA SGFVGSALLN EALNRGFEVT AVVRHPEKIK IENEHLKVKK DATA SEQUENCE ADVSSLDEVC EVCKGADAVI SAFNPXXXXX XIYDETIKVY LTIIDGVKKA DATA SEQUENCE GVNRFLXVGG AGSLFIAPGL RLXDSGEVPE NILPGVKALG EFYLNFLXKE DATA SEQUENCE KEIDWVFFSP AADXRPGVRT GRYRLGKDDX IVDIVGNSHI SVEDYAAAXI DATA SEQUENCE DELEHPKHHQ ERFTIGYLEH HH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.647 176.600 0.078 0.000 0.988 3 K CA 0.000 56.321 56.287 0.056 0.000 0.838 3 K CB 0.000 32.520 32.500 0.034 0.000 1.064 4 V N 3.001 122.989 119.914 0.122 0.000 2.488 4 V HA 0.339 4.455 4.120 -0.007 0.000 0.277 4 V C 0.847 177.095 176.094 0.258 0.000 1.046 4 V CA 0.377 62.794 62.300 0.194 0.000 0.986 4 V CB 0.970 32.929 31.823 0.227 0.000 0.989 4 V HN 0.917 nan 8.190 nan 0.000 0.475 5 K N 2.716 123.240 120.400 0.207 0.000 2.485 5 K HA 0.302 4.617 4.320 -0.007 0.000 0.200 5 K C 0.280 177.032 176.600 0.254 0.000 1.344 5 K CA -0.168 56.219 56.287 0.167 0.000 0.948 5 K CB 0.588 33.123 32.500 0.058 0.000 1.454 5 K HN 0.386 nan 8.250 nan 0.000 0.502 6 K N 2.314 122.821 120.400 0.179 0.000 2.213 6 K HA 0.405 4.720 4.320 -0.007 0.000 0.270 6 K C -0.574 176.110 176.600 0.139 0.000 1.002 6 K CA -0.341 56.036 56.287 0.151 0.000 0.868 6 K CB 1.338 33.893 32.500 0.092 0.000 1.093 6 K HN 0.180 nan 8.250 nan 0.000 0.454 7 I N -1.045 119.602 120.570 0.127 0.000 2.969 7 I HA 0.558 4.724 4.170 -0.007 0.000 0.307 7 I C -1.049 175.112 176.117 0.073 0.000 1.149 7 I CA -1.230 60.118 61.300 0.080 0.000 1.008 7 I CB 2.075 40.083 38.000 0.013 0.000 1.232 7 I HN 0.119 nan 8.210 nan 0.000 0.435 8 V N 4.494 124.451 119.914 0.071 0.000 2.495 8 V HA 0.454 4.570 4.120 -0.007 0.000 0.298 8 V C -0.353 175.786 176.094 0.075 0.000 1.031 8 V CA -0.577 61.767 62.300 0.074 0.000 0.871 8 V CB 1.839 33.711 31.823 0.081 0.000 0.988 8 V HN 0.585 nan 8.190 nan 0.000 0.432 9 L N 5.852 127.116 121.223 0.068 0.000 2.318 9 L HA 0.582 4.918 4.340 -0.007 0.000 0.277 9 L C -0.745 176.175 176.870 0.083 0.000 1.008 9 L CA -0.424 54.456 54.840 0.068 0.000 0.846 9 L CB 1.096 43.185 42.059 0.051 0.000 1.220 9 L HN 0.584 nan 8.230 nan 0.000 0.423 10 I N 4.634 125.271 120.570 0.111 0.000 2.352 10 I HA 0.289 4.455 4.170 -0.007 0.000 0.290 10 I C 1.081 177.282 176.117 0.140 0.000 1.036 10 I CA 0.098 61.473 61.300 0.124 0.000 1.336 10 I CB 1.193 39.283 38.000 0.151 0.000 1.407 10 I HN 0.861 nan 8.210 nan 0.000 0.497 11 G N 4.784 113.659 108.800 0.124 0.000 2.303 11 G HA2 -0.181 3.775 3.960 -0.007 0.000 0.260 11 G HA3 -0.181 3.775 3.960 -0.007 0.000 0.260 11 G C 0.443 175.384 174.900 0.068 0.000 1.106 11 G CA -0.085 45.083 45.100 0.114 0.000 0.900 11 G HN 0.943 nan 8.290 nan 0.000 0.495 12 A N 0.032 122.888 122.820 0.060 0.000 2.810 12 A HA 0.629 4.944 4.320 -0.007 0.000 0.247 12 A C 1.248 178.853 177.584 0.035 0.000 1.576 12 A CA 1.170 53.235 52.037 0.048 0.000 1.294 12 A CB -0.607 18.423 19.000 0.050 0.000 0.976 12 A HN 2.037 nan 8.150 nan 0.000 0.631 13 S N -1.685 114.027 115.700 0.020 0.000 2.697 13 S HA 0.896 5.362 4.470 -0.007 0.000 0.289 13 S C 0.227 174.803 174.600 -0.039 0.000 1.149 13 S CA -0.181 58.018 58.200 -0.002 0.000 0.850 13 S CB 1.145 64.348 63.200 0.004 0.000 1.151 13 S HN 2.131 nan 8.310 nan 0.000 0.491 14 G N 0.024 108.769 108.800 -0.090 0.000 2.796 14 G HA2 -0.109 3.847 3.960 -0.007 0.000 0.571 14 G HA3 -0.109 3.847 3.960 -0.007 0.000 0.571 14 G C -0.088 174.758 174.900 -0.091 0.000 1.370 14 G CA -0.022 44.967 45.100 -0.185 0.000 0.856 14 G HN 0.784 nan 8.290 nan 0.000 0.538 15 F N 0.163 120.080 119.950 -0.055 0.000 2.069 15 F HA -0.080 4.443 4.527 -0.007 0.000 0.298 15 F C 3.096 178.861 175.800 -0.058 0.000 1.113 15 F CA 1.996 59.963 58.000 -0.055 0.000 1.214 15 F CB -1.240 37.716 39.000 -0.073 0.000 0.978 15 F HN 0.282 nan 8.300 nan 0.000 0.474 16 V N -0.146 119.833 119.914 0.109 0.000 2.307 16 V HA -0.177 3.938 4.120 -0.007 0.000 0.245 16 V C 2.717 178.836 176.094 0.040 0.000 1.045 16 V CA 1.922 64.233 62.300 0.019 0.000 1.024 16 V CB -1.605 30.158 31.823 -0.100 0.000 0.651 16 V HN 0.452 nan 8.190 nan 0.000 0.449 17 G N -0.302 108.512 108.800 0.023 0.000 2.442 17 G HA2 -0.236 3.720 3.960 -0.007 0.000 0.219 17 G HA3 -0.236 3.720 3.960 -0.007 0.000 0.219 17 G C 1.816 176.743 174.900 0.046 0.000 1.141 17 G CA 1.292 46.412 45.100 0.033 0.000 0.763 17 G HN 0.523 nan 8.290 nan 0.000 0.554 18 S N 1.034 116.765 115.700 0.051 0.000 2.371 18 S HA 0.075 4.540 4.470 -0.007 0.000 0.224 18 S C 2.781 177.422 174.600 0.068 0.000 1.029 18 S CA 1.014 59.250 58.200 0.059 0.000 0.978 18 S CB -0.334 62.907 63.200 0.068 0.000 0.833 18 S HN 0.573 nan 8.310 nan 0.000 0.466 19 A N 1.434 124.301 122.820 0.079 0.000 1.933 19 A HA 0.003 4.318 4.320 -0.007 0.000 0.218 19 A C 2.089 179.715 177.584 0.070 0.000 1.175 19 A CA 1.113 53.194 52.037 0.075 0.000 0.628 19 A CB -0.664 18.382 19.000 0.078 0.000 0.814 19 A HN 0.449 nan 8.150 nan 0.000 0.444 20 L N -1.247 120.018 121.223 0.070 0.000 2.109 20 L HA -0.109 4.226 4.340 -0.007 0.000 0.207 20 L C 2.487 179.382 176.870 0.042 0.000 1.086 20 L CA 0.749 55.623 54.840 0.056 0.000 0.760 20 L CB -0.442 41.651 42.059 0.058 0.000 0.910 20 L HN 0.432 nan 8.230 nan 0.000 0.437 21 L N 0.311 121.563 121.223 0.049 0.000 1.994 21 L HA -0.223 4.112 4.340 -0.007 0.000 0.208 21 L C 1.971 178.874 176.870 0.057 0.000 1.071 21 L CA 2.049 56.919 54.840 0.051 0.000 0.745 21 L CB -0.740 41.350 42.059 0.052 0.000 0.892 21 L HN 0.249 nan 8.230 nan 0.000 0.431 22 N N -0.982 117.752 118.700 0.056 0.000 2.142 22 N HA -0.214 4.521 4.740 -0.007 0.000 0.186 22 N C 1.721 177.268 175.510 0.061 0.000 1.023 22 N CA 1.058 54.141 53.050 0.056 0.000 0.852 22 N CB -0.119 38.399 38.487 0.052 0.000 0.998 22 N HN 0.397 nan 8.380 nan 0.000 0.424 23 E N 1.118 121.355 120.200 0.060 0.000 2.110 23 E HA -0.078 4.268 4.350 -0.007 0.000 0.193 23 E C 1.773 178.425 176.600 0.087 0.000 0.988 23 E CA 1.299 57.739 56.400 0.066 0.000 0.804 23 E CB -0.180 29.554 29.700 0.057 0.000 0.745 23 E HN 0.375 nan 8.360 nan 0.000 0.458 24 A N 0.199 123.065 122.820 0.075 0.000 1.897 24 A HA -0.045 4.271 4.320 -0.007 0.000 0.215 24 A C 2.250 179.972 177.584 0.231 0.000 1.181 24 A CA 1.170 53.279 52.037 0.120 0.000 0.620 24 A CB -0.589 18.411 19.000 0.001 0.000 0.821 24 A HN 0.323 nan 8.150 nan 0.000 0.443 25 L N -0.350 120.956 121.223 0.139 0.000 2.056 25 L HA -0.179 4.156 4.340 -0.007 0.000 0.207 25 L C 2.149 179.054 176.870 0.059 0.000 1.078 25 L CA 1.457 56.360 54.840 0.106 0.000 0.749 25 L CB -0.657 41.445 42.059 0.072 0.000 0.901 25 L HN 0.471 nan 8.230 nan 0.000 0.433 26 N N 0.000 118.738 118.700 0.063 0.000 2.443 26 N HA -0.141 4.595 4.740 -0.007 0.000 0.184 26 N C 1.147 176.680 175.510 0.038 0.000 1.037 26 N CA 0.542 53.614 53.050 0.037 0.000 0.896 26 N CB 0.058 38.572 38.487 0.045 0.000 0.959 26 N HN 0.303 nan 8.380 nan 0.000 0.442 27 R N -0.333 120.223 120.500 0.093 0.000 2.507 27 R HA 0.155 4.491 4.340 -0.007 0.000 0.298 27 R C 0.655 176.915 176.300 -0.065 0.000 0.999 27 R CA 0.109 56.255 56.100 0.076 0.000 1.082 27 R CB 0.846 31.265 30.300 0.198 0.000 1.246 27 R HN 0.125 nan 8.270 nan 0.000 0.553 28 G N 0.533 109.281 108.800 -0.086 0.000 2.141 28 G HA2 -0.284 3.672 3.960 -0.007 0.000 0.242 28 G HA3 -0.284 3.672 3.960 -0.007 0.000 0.242 28 G C -0.068 174.695 174.900 -0.229 0.000 0.982 28 G CA -0.371 44.604 45.100 -0.208 0.000 0.662 28 G HN 0.200 nan 8.290 nan 0.000 0.527 29 F N 1.424 121.391 119.950 0.028 0.000 2.375 29 F HA 0.478 5.000 4.527 -0.008 0.000 0.333 29 F C 1.022 176.902 175.800 0.133 0.000 1.104 29 F CA -0.540 57.502 58.000 0.070 0.000 1.149 29 F CB 0.839 39.864 39.000 0.042 0.000 1.190 29 F HN 0.024 nan 8.300 nan 0.000 0.533 30 E N 2.485 122.882 120.200 0.328 0.000 2.130 30 E HA 0.385 4.731 4.350 -0.007 0.000 0.284 30 E C -1.047 175.672 176.600 0.199 0.000 1.018 30 E CA -0.402 56.143 56.400 0.243 0.000 0.817 30 E CB 1.662 31.437 29.700 0.126 0.000 1.078 30 E HN 0.232 nan 8.360 nan 0.000 0.396 31 V N 2.681 122.697 119.914 0.170 0.000 2.555 31 V HA 0.294 4.410 4.120 -0.007 0.000 0.302 31 V C 0.096 176.244 176.094 0.089 0.000 1.038 31 V CA -0.777 61.596 62.300 0.123 0.000 0.887 31 V CB 2.064 33.955 31.823 0.113 0.000 0.991 31 V HN 0.604 nan 8.190 nan 0.000 0.434 32 T N 4.062 118.661 114.554 0.074 0.000 2.874 32 T HA 0.602 4.947 4.350 -0.007 0.000 0.321 32 T C 0.117 174.851 174.700 0.057 0.000 1.075 32 T CA -0.162 61.974 62.100 0.060 0.000 0.966 32 T CB 1.030 69.929 68.868 0.052 0.000 1.001 32 T HN 0.928 nan 8.240 nan 0.000 0.476 33 A N 3.541 126.394 122.820 0.054 0.000 2.301 33 A HA 0.670 4.985 4.320 -0.007 0.000 0.298 33 A C -0.047 177.565 177.584 0.046 0.000 1.185 33 A CA -0.534 51.535 52.037 0.052 0.000 0.830 33 A CB 0.394 19.425 19.000 0.052 0.000 1.112 33 A HN 0.659 nan 8.150 nan 0.000 0.508 34 V N 4.098 124.041 119.914 0.049 0.000 2.384 34 V HA 0.584 4.699 4.120 -0.007 0.000 0.287 34 V C 0.096 176.215 176.094 0.042 0.000 1.020 34 V CA -0.324 62.001 62.300 0.041 0.000 0.850 34 V CB 0.741 32.590 31.823 0.043 0.000 0.987 34 V HN 1.041 nan 8.190 nan 0.000 0.436 35 V N 2.567 122.496 119.914 0.025 0.000 3.181 35 V HA 0.612 4.727 4.120 -0.007 0.000 0.308 35 V C 0.601 176.676 176.094 -0.030 0.000 1.214 35 V CA -0.911 61.400 62.300 0.019 0.000 1.053 35 V CB 2.328 34.170 31.823 0.032 0.000 1.069 35 V HN 0.554 nan 8.190 nan 0.000 0.441 36 R N -1.189 119.265 120.500 -0.077 0.000 2.127 36 R HA 0.212 4.548 4.340 -0.007 0.000 0.217 36 R C 0.048 176.072 176.300 -0.461 0.000 1.074 36 R CA 0.752 56.692 56.100 -0.267 0.000 0.991 36 R CB 0.027 30.121 30.300 -0.344 0.000 0.895 36 R HN 0.793 nan 8.270 nan 0.000 0.450 37 H N -0.460 118.611 119.070 0.002 0.000 2.675 37 H HA 0.190 4.741 4.556 -0.007 0.000 0.258 37 H C -2.103 173.226 175.328 0.001 0.000 1.271 37 H CA -2.069 53.977 56.048 -0.002 0.000 1.462 37 H CB 1.710 31.465 29.762 -0.011 0.000 1.467 37 H HN -0.038 nan 8.280 nan 0.000 0.501 38 P HA -0.201 nan 4.420 nan 0.000 0.218 38 P C 1.752 179.087 177.300 0.057 0.000 1.148 38 P CA 1.109 64.242 63.100 0.054 0.000 0.822 38 P CB 0.442 32.162 31.700 0.033 0.000 0.784 39 E N 1.149 121.390 120.200 0.068 0.000 2.171 39 E HA -0.234 4.111 4.350 -0.007 0.000 0.197 39 E C 1.342 177.963 176.600 0.035 0.000 0.997 39 E CA 1.390 57.818 56.400 0.047 0.000 0.810 39 E CB -0.914 28.814 29.700 0.046 0.000 0.738 39 E HN 0.331 nan 8.360 nan 0.000 0.467 40 K N 0.437 120.864 120.400 0.044 0.000 2.365 40 K HA 0.103 4.419 4.320 -0.007 0.000 0.199 40 K C 0.872 177.486 176.600 0.023 0.000 1.045 40 K CA 0.420 56.719 56.287 0.021 0.000 0.962 40 K CB 0.058 32.568 32.500 0.016 0.000 0.759 40 K HN 0.200 nan 8.250 nan 0.000 0.469 41 I N 2.043 122.632 120.570 0.033 0.000 2.315 41 I HA 0.055 4.221 4.170 -0.007 0.000 0.291 41 I C 0.606 176.741 176.117 0.029 0.000 1.006 41 I CA -0.224 61.095 61.300 0.032 0.000 1.265 41 I CB 1.130 39.152 38.000 0.037 0.000 1.387 41 I HN -0.153 nan 8.210 nan 0.000 0.475 42 K N 6.589 127.005 120.400 0.027 0.000 2.478 42 K HA 0.433 4.748 4.320 -0.007 0.000 0.205 42 K C 0.059 176.676 176.600 0.028 0.000 1.033 42 K CA -0.234 56.068 56.287 0.025 0.000 1.091 42 K CB 0.345 32.857 32.500 0.021 0.000 0.844 42 K HN 0.531 nan 8.250 nan 0.000 0.507 43 I N 1.866 122.455 120.570 0.032 0.000 2.648 43 I HA -0.028 4.138 4.170 -0.007 0.000 0.284 43 I C 0.452 176.590 176.117 0.036 0.000 1.153 43 I CA 0.328 61.649 61.300 0.035 0.000 1.426 43 I CB 0.436 38.461 38.000 0.041 0.000 1.381 43 I HN 0.028 nan 8.210 nan 0.000 0.571 44 E N 7.276 127.497 120.200 0.035 0.000 2.145 44 E HA 0.303 4.648 4.350 -0.007 0.000 0.262 44 E C -1.057 175.568 176.600 0.043 0.000 0.883 44 E CA -0.511 55.911 56.400 0.037 0.000 0.748 44 E CB 0.912 30.630 29.700 0.030 0.000 1.140 44 E HN 0.562 nan 8.360 nan 0.000 0.417 45 N N 3.529 122.263 118.700 0.057 0.000 2.635 45 N HA -0.051 4.685 4.740 -0.007 0.000 0.260 45 N C 0.060 175.637 175.510 0.113 0.000 1.078 45 N CA -0.184 52.912 53.050 0.077 0.000 1.012 45 N CB 1.452 39.981 38.487 0.070 0.000 1.677 45 N HN 0.650 nan 8.380 nan 0.000 0.514 46 E N 1.305 121.598 120.200 0.154 0.000 2.409 46 E HA -0.120 4.225 4.350 -0.007 0.000 0.198 46 E C -0.142 176.546 176.600 0.146 0.000 1.024 46 E CA 1.197 57.683 56.400 0.143 0.000 0.861 46 E CB -0.193 29.585 29.700 0.130 0.000 0.788 46 E HN 0.531 nan 8.360 nan 0.000 0.521 47 H N 0.022 119.110 119.070 0.031 0.000 2.519 47 H HA 0.359 4.911 4.556 -0.007 0.000 0.289 47 H C -0.889 174.469 175.328 0.049 0.000 1.040 47 H CA -0.211 55.861 56.048 0.040 0.000 1.165 47 H CB 0.267 30.056 29.762 0.044 0.000 1.462 47 H HN 0.111 nan 8.280 nan 0.000 0.555 48 L N 0.663 121.968 121.223 0.137 0.000 2.385 48 L HA 0.446 4.782 4.340 -0.007 0.000 0.273 48 L C -1.168 175.741 176.870 0.064 0.000 0.990 48 L CA -0.643 54.255 54.840 0.098 0.000 0.821 48 L CB 1.577 43.690 42.059 0.090 0.000 1.279 48 L HN -0.122 nan 8.230 nan 0.000 0.412 49 K N 4.294 124.728 120.400 0.057 0.000 2.397 49 K HA 0.696 5.012 4.320 -0.007 0.000 0.253 49 K C -1.529 175.096 176.600 0.041 0.000 0.932 49 K CA -0.834 55.478 56.287 0.042 0.000 0.795 49 K CB 2.544 35.065 32.500 0.035 0.000 1.159 49 K HN 0.383 nan 8.250 nan 0.000 0.424 50 V N 3.474 123.409 119.914 0.035 0.000 2.398 50 V HA 0.414 4.530 4.120 -0.007 0.000 0.286 50 V C -0.360 175.749 176.094 0.025 0.000 1.026 50 V CA -0.684 61.636 62.300 0.033 0.000 0.868 50 V CB 1.252 33.095 31.823 0.033 0.000 0.982 50 V HN 0.694 nan 8.190 nan 0.000 0.443 51 K N 3.308 123.722 120.400 0.023 0.000 2.482 51 K HA 0.618 4.934 4.320 -0.007 0.000 0.257 51 K C -1.143 175.461 176.600 0.007 0.000 0.969 51 K CA -1.042 55.254 56.287 0.014 0.000 0.842 51 K CB 3.087 35.596 32.500 0.016 0.000 1.359 51 K HN 0.480 nan 8.250 nan 0.000 0.441 52 K N 0.929 121.327 120.400 -0.004 0.000 2.138 52 K HA 0.700 5.016 4.320 -0.007 0.000 0.263 52 K C -1.138 175.452 176.600 -0.017 0.000 0.965 52 K CA -0.593 55.683 56.287 -0.018 0.000 0.868 52 K CB 1.852 34.334 32.500 -0.031 0.000 1.083 52 K HN 0.680 nan 8.250 nan 0.000 0.443 53 A N 1.769 124.576 122.820 -0.022 0.000 2.574 53 A HA 0.231 4.546 4.320 -0.007 0.000 0.297 53 A C -1.591 175.972 177.584 -0.036 0.000 1.062 53 A CA -0.729 51.294 52.037 -0.024 0.000 0.686 53 A CB 1.428 20.418 19.000 -0.015 0.000 1.285 53 A HN 0.682 nan 8.150 nan 0.000 0.403 54 D N 2.564 122.937 120.400 -0.044 0.000 2.494 54 D HA 0.164 4.800 4.640 -0.007 0.000 0.217 54 D C 1.135 177.386 176.300 -0.082 0.000 1.153 54 D CA 0.094 54.060 54.000 -0.056 0.000 0.954 54 D CB 1.082 41.850 40.800 -0.053 0.000 1.034 54 D HN 0.180 nan 8.370 nan 0.000 0.518 55 V N 3.424 123.279 119.914 -0.098 0.000 2.636 55 V HA -0.270 3.846 4.120 -0.007 0.000 0.258 55 V C 2.194 178.146 176.094 -0.236 0.000 1.092 55 V CA 2.480 64.674 62.300 -0.178 0.000 1.110 55 V CB -0.302 31.368 31.823 -0.255 0.000 0.685 55 V HN 0.630 nan 8.190 nan 0.000 0.481 56 S N -1.835 113.754 115.700 -0.185 0.000 2.558 56 S HA 0.073 4.539 4.470 -0.007 0.000 0.217 56 S C 1.053 175.575 174.600 -0.129 0.000 0.975 56 S CA 0.514 58.607 58.200 -0.178 0.000 0.912 56 S CB 0.050 63.168 63.200 -0.138 0.000 0.776 56 S HN 0.500 nan 8.310 nan 0.000 0.526 57 S N 1.226 116.862 115.700 -0.107 0.000 2.422 57 S HA 0.429 4.895 4.470 -0.007 0.000 0.308 57 S C 0.647 175.200 174.600 -0.079 0.000 1.097 57 S CA -0.903 57.249 58.200 -0.080 0.000 1.099 57 S CB 0.889 64.052 63.200 -0.061 0.000 0.976 57 S HN 0.379 nan 8.310 nan 0.000 0.471 58 L N 4.976 126.155 121.223 -0.073 0.000 2.012 58 L HA -0.056 4.280 4.340 -0.007 0.000 0.210 58 L C 1.686 178.524 176.870 -0.053 0.000 1.073 58 L CA 2.185 56.985 54.840 -0.068 0.000 0.748 58 L CB -0.600 41.425 42.059 -0.058 0.000 0.891 58 L HN 0.673 nan 8.230 nan 0.000 0.431 59 D N -0.479 119.896 120.400 -0.043 0.000 2.178 59 D HA -0.185 4.450 4.640 -0.007 0.000 0.201 59 D C 2.083 178.365 176.300 -0.031 0.000 0.980 59 D CA 1.422 55.403 54.000 -0.033 0.000 0.842 59 D CB -0.048 40.736 40.800 -0.027 0.000 0.948 59 D HN 0.582 nan 8.370 nan 0.000 0.472 60 E N 0.172 120.350 120.200 -0.037 0.000 2.107 60 E HA -0.065 4.280 4.350 -0.007 0.000 0.191 60 E C 2.291 178.872 176.600 -0.032 0.000 0.982 60 E CA 0.309 56.690 56.400 -0.032 0.000 0.809 60 E CB 0.266 29.944 29.700 -0.037 0.000 0.756 60 E HN 0.064 nan 8.360 nan 0.000 0.459 61 V N 1.049 120.936 119.914 -0.044 0.000 2.358 61 V HA -0.286 3.829 4.120 -0.007 0.000 0.246 61 V C 2.502 178.579 176.094 -0.029 0.000 1.047 61 V CA 1.551 63.826 62.300 -0.042 0.000 1.035 61 V CB -0.392 31.390 31.823 -0.069 0.000 0.658 61 V HN 0.520 nan 8.190 nan 0.000 0.452 62 C N 0.342 119.622 119.300 -0.033 0.000 2.432 62 C HA -0.171 4.285 4.460 -0.007 0.000 0.277 62 C C 2.817 177.800 174.990 -0.010 0.000 1.249 62 C CA 1.791 60.795 59.018 -0.023 0.000 1.725 62 C CB -0.627 27.098 27.740 -0.025 0.000 2.028 62 C HN 0.657 nan 8.230 nan 0.000 0.477 63 E N 0.118 120.311 120.200 -0.011 0.000 2.051 63 E HA -0.156 4.190 4.350 -0.007 0.000 0.192 63 E C 2.087 178.688 176.600 0.003 0.000 0.991 63 E CA 1.671 58.069 56.400 -0.004 0.000 0.799 63 E CB -0.589 29.107 29.700 -0.007 0.000 0.748 63 E HN 0.474 nan 8.360 nan 0.000 0.449 64 V N -0.642 119.274 119.914 0.004 0.000 2.809 64 V HA -0.155 3.960 4.120 -0.007 0.000 0.256 64 V C 1.658 177.766 176.094 0.024 0.000 1.080 64 V CA 1.547 63.855 62.300 0.013 0.000 1.102 64 V CB -0.191 31.640 31.823 0.014 0.000 0.705 64 V HN 0.502 nan 8.190 nan 0.000 0.475 65 C N -0.172 119.141 119.300 0.023 0.000 2.673 65 C HA 0.209 4.664 4.460 -0.007 0.000 0.264 65 C C 1.236 176.246 174.990 0.034 0.000 1.304 65 C CA -0.658 58.382 59.018 0.036 0.000 1.727 65 C CB -1.172 26.589 27.740 0.035 0.000 1.932 65 C HN 0.418 nan 8.230 nan 0.000 0.563 66 K N 1.022 121.436 120.400 0.024 0.000 2.511 66 K HA 0.303 4.618 4.320 -0.007 0.000 0.280 66 K C 1.281 177.898 176.600 0.028 0.000 1.008 66 K CA 1.178 57.479 56.287 0.023 0.000 1.050 66 K CB 0.009 32.518 32.500 0.015 0.000 0.889 66 K HN 0.512 nan 8.250 nan 0.000 0.484 67 G N 1.459 110.278 108.800 0.032 0.000 2.241 67 G HA2 -0.320 3.636 3.960 -0.007 0.000 0.244 67 G HA3 -0.320 3.636 3.960 -0.007 0.000 0.244 67 G C 0.267 175.194 174.900 0.045 0.000 0.998 67 G CA 0.003 45.123 45.100 0.034 0.000 0.621 67 G HN 0.860 nan 8.290 nan 0.000 0.519 68 A N 0.317 123.168 122.820 0.053 0.000 2.445 68 A HA 0.535 4.850 4.320 -0.007 0.000 0.242 68 A C 1.155 178.783 177.584 0.074 0.000 1.075 68 A CA 0.958 53.035 52.037 0.067 0.000 0.777 68 A CB 0.297 19.341 19.000 0.074 0.000 1.013 68 A HN 0.166 nan 8.150 nan 0.000 0.493 69 D N 0.230 120.681 120.400 0.084 0.000 2.194 69 D HA 0.324 4.960 4.640 -0.007 0.000 0.204 69 D C 0.642 176.999 176.300 0.095 0.000 0.964 69 D CA 1.927 55.980 54.000 0.088 0.000 0.846 69 D CB 0.104 40.966 40.800 0.102 0.000 0.962 69 D HN 0.799 nan 8.370 nan 0.000 0.490 70 A N -0.668 122.210 122.820 0.097 0.000 2.608 70 A HA 0.582 4.897 4.320 -0.007 0.000 0.292 70 A C -1.603 176.052 177.584 0.117 0.000 1.066 70 A CA -0.585 51.517 52.037 0.109 0.000 0.676 70 A CB 1.402 20.448 19.000 0.077 0.000 1.277 70 A HN -0.126 nan 8.150 nan 0.000 0.413 71 V N 1.398 121.419 119.914 0.179 0.000 2.588 71 V HA 0.556 4.672 4.120 -0.007 0.000 0.304 71 V C -0.741 175.468 176.094 0.192 0.000 1.042 71 V CA -0.245 62.184 62.300 0.214 0.000 0.877 71 V CB 1.672 33.683 31.823 0.314 0.000 0.996 71 V HN 0.704 nan 8.190 nan 0.000 0.425 72 I N 3.080 123.711 120.570 0.102 0.000 2.433 72 I HA 0.507 4.672 4.170 -0.007 0.000 0.292 72 I C -0.134 176.026 176.117 0.072 0.000 1.001 72 I CA -0.270 61.034 61.300 0.006 0.000 1.119 72 I CB 2.105 40.093 38.000 -0.019 0.000 1.289 72 I HN 0.591 nan 8.210 nan 0.000 0.438 73 S N 4.369 120.090 115.700 0.034 0.000 2.498 73 S HA 0.690 5.156 4.470 -0.007 0.000 0.317 73 S C 0.163 174.834 174.600 0.118 0.000 1.090 73 S CA -0.360 57.935 58.200 0.158 0.000 1.089 73 S CB 1.440 64.842 63.200 0.336 0.000 0.997 73 S HN 0.719 nan 8.310 nan 0.000 0.470 74 A N 4.696 127.596 122.820 0.135 0.000 2.630 74 A HA 0.374 4.690 4.320 -0.007 0.000 0.290 74 A C 0.043 177.693 177.584 0.111 0.000 1.267 74 A CA -0.570 51.520 52.037 0.088 0.000 0.950 74 A CB -0.424 18.607 19.000 0.051 0.000 1.144 74 A HN 0.820 nan 8.150 nan 0.000 0.527 75 F N 1.601 121.594 119.950 0.072 0.000 2.608 75 F HA 0.376 4.899 4.527 -0.007 0.000 0.380 75 F C 0.055 175.914 175.800 0.098 0.000 1.083 75 F CA 0.396 58.443 58.000 0.079 0.000 1.266 75 F CB 0.212 39.276 39.000 0.106 0.000 1.076 75 F HN 0.355 nan 8.300 nan 0.000 0.574 76 N N 5.469 123.545 118.700 -1.039 0.000 2.446 76 N HA 0.592 5.327 4.740 -0.007 0.000 0.272 76 N C -3.105 171.871 175.510 -0.890 0.000 1.127 76 N CA -1.093 51.465 53.050 -0.820 0.000 0.896 76 N CB 1.783 40.067 38.487 -0.339 0.000 1.658 76 N HN 0.379 nan 8.380 nan 0.000 0.483 85 Y N 2.644 122.945 120.300 0.003 0.000 2.412 85 Y HA 0.645 5.191 4.550 -0.007 0.000 0.339 85 Y C -0.150 175.760 175.900 0.016 0.000 1.151 85 Y CA 0.152 58.253 58.100 0.003 0.000 1.355 85 Y CB 0.688 39.158 38.460 0.017 0.000 1.120 85 Y HN 1.092 nan 8.280 nan 0.000 0.529 86 D N -0.796 119.605 120.400 0.001 0.000 2.292 86 D HA 0.337 4.973 4.640 -0.007 0.000 0.322 86 D C 1.061 177.348 176.300 -0.022 0.000 1.087 86 D CA 1.708 55.717 54.000 0.014 0.000 0.857 86 D CB -0.139 40.673 40.800 0.021 0.000 1.445 86 D HN 1.089 nan 8.370 nan 0.000 0.528 87 E N 0.337 120.512 120.200 -0.041 0.000 2.086 87 E HA 0.001 4.346 4.350 -0.007 0.000 0.190 87 E C 2.307 178.831 176.600 -0.126 0.000 0.975 87 E CA 1.721 58.079 56.400 -0.069 0.000 0.813 87 E CB -1.291 28.377 29.700 -0.053 0.000 0.768 87 E HN 0.435 nan 8.360 nan 0.000 0.457 88 T N 1.275 115.747 114.554 -0.135 0.000 2.643 88 T HA -0.103 4.243 4.350 -0.007 0.000 0.264 88 T C 2.008 176.455 174.700 -0.421 0.000 1.045 88 T CA 1.396 63.332 62.100 -0.272 0.000 1.155 88 T CB -0.299 68.441 68.868 -0.213 0.000 0.863 88 T HN 0.354 nan 8.240 nan 0.000 0.420 89 I N 2.090 122.555 120.570 -0.176 0.000 2.185 89 I HA -0.260 3.905 4.170 -0.007 0.000 0.246 89 I C 3.096 179.091 176.117 -0.202 0.000 1.088 89 I CA 2.106 63.373 61.300 -0.055 0.000 1.347 89 I CB -1.368 36.678 38.000 0.076 0.000 1.041 89 I HN 0.364 nan 8.210 nan 0.000 0.415 90 K N 0.569 120.857 120.400 -0.187 0.000 2.097 90 K HA -0.112 4.204 4.320 -0.007 0.000 0.206 90 K C 2.150 178.601 176.600 -0.250 0.000 1.049 90 K CA 1.723 57.898 56.287 -0.186 0.000 0.933 90 K CB -1.327 31.098 32.500 -0.126 0.000 0.717 90 K HN 0.276 nan 8.250 nan 0.000 0.442 91 V N -0.111 119.601 119.914 -0.337 0.000 2.453 91 V HA -0.158 3.958 4.120 -0.007 0.000 0.247 91 V C 2.426 178.238 176.094 -0.470 0.000 1.048 91 V CA 1.144 63.182 62.300 -0.436 0.000 1.049 91 V CB -0.751 30.736 31.823 -0.560 0.000 0.672 91 V HN 0.615 nan 8.190 nan 0.000 0.457 92 Y N -0.225 119.781 120.300 -0.491 0.000 2.207 92 Y HA -0.169 4.377 4.550 -0.007 0.000 0.287 92 Y C 2.282 177.800 175.900 -0.637 0.000 1.156 92 Y CA 0.879 58.535 58.100 -0.740 0.000 1.182 92 Y CB -0.651 36.946 38.460 -1.439 0.000 0.979 92 Y HN 0.141 nan 8.280 nan 0.000 0.521 93 L N -1.041 120.007 121.223 -0.290 0.000 2.027 93 L HA -0.223 4.113 4.340 -0.007 0.000 0.206 93 L C 2.241 179.046 176.870 -0.109 0.000 1.074 93 L CA 1.791 56.578 54.840 -0.087 0.000 0.745 93 L CB -0.701 41.266 42.059 -0.153 0.000 0.898 93 L HN 0.195 nan 8.230 nan 0.000 0.433 94 T N 0.216 114.673 114.554 -0.163 0.000 2.759 94 T HA -0.206 4.139 4.350 -0.007 0.000 0.269 94 T C 1.827 176.434 174.700 -0.155 0.000 1.042 94 T CA 1.420 63.429 62.100 -0.151 0.000 1.140 94 T CB -0.205 68.558 68.868 -0.175 0.000 0.864 94 T HN 0.211 nan 8.240 nan 0.000 0.455 95 I N 0.357 120.818 120.570 -0.181 0.000 2.163 95 I HA -0.098 4.068 4.170 -0.007 0.000 0.240 95 I C 2.347 178.324 176.117 -0.232 0.000 1.081 95 I CA 1.253 62.456 61.300 -0.162 0.000 1.353 95 I CB -0.303 37.637 38.000 -0.100 0.000 1.054 95 I HN 0.185 nan 8.210 nan 0.000 0.407 96 I N 0.754 121.166 120.570 -0.263 0.000 2.394 96 I HA -0.300 3.866 4.170 -0.007 0.000 0.251 96 I C 1.795 177.751 176.117 -0.269 0.000 1.136 96 I CA 1.674 62.694 61.300 -0.468 0.000 1.425 96 I CB -0.190 37.669 38.000 -0.235 0.000 1.079 96 I HN 0.234 nan 8.210 nan 0.000 0.425 97 D N 0.576 120.889 120.400 -0.146 0.000 2.224 97 D HA -0.078 4.558 4.640 -0.007 0.000 0.205 97 D C 2.067 178.309 176.300 -0.096 0.000 0.965 97 D CA 1.275 55.218 54.000 -0.094 0.000 0.852 97 D CB -0.322 40.442 40.800 -0.059 0.000 0.947 97 D HN 0.520 nan 8.370 nan 0.000 0.494 98 G N 0.610 109.341 108.800 -0.116 0.000 2.403 98 G HA2 -0.144 3.812 3.960 -0.007 0.000 0.216 98 G HA3 -0.144 3.812 3.960 -0.007 0.000 0.216 98 G C 1.822 176.670 174.900 -0.088 0.000 1.154 98 G CA 0.311 45.356 45.100 -0.090 0.000 0.784 98 G HN 0.209 nan 8.290 nan 0.000 0.538 99 V N 0.596 120.424 119.914 -0.143 0.000 2.427 99 V HA -0.115 4.001 4.120 -0.007 0.000 0.248 99 V C 2.745 178.794 176.094 -0.075 0.000 1.051 99 V CA 1.937 64.162 62.300 -0.124 0.000 1.048 99 V CB -0.298 31.364 31.823 -0.269 0.000 0.666 99 V HN 0.324 nan 8.190 nan 0.000 0.456 100 K N 0.191 120.538 120.400 -0.088 0.000 2.057 100 K HA -0.175 4.140 4.320 -0.007 0.000 0.206 100 K C 2.227 178.818 176.600 -0.015 0.000 1.050 100 K CA 1.282 57.550 56.287 -0.032 0.000 0.935 100 K CB -0.173 32.310 32.500 -0.028 0.000 0.715 100 K HN 0.304 nan 8.250 nan 0.000 0.439 101 K N 0.768 121.152 120.400 -0.026 0.000 2.362 101 K HA -0.060 4.256 4.320 -0.007 0.000 0.200 101 K C 1.636 178.232 176.600 -0.008 0.000 1.046 101 K CA 0.880 57.158 56.287 -0.015 0.000 0.952 101 K CB 0.081 32.568 32.500 -0.022 0.000 0.753 101 K HN 0.103 nan 8.250 nan 0.000 0.466 102 A N -0.079 122.736 122.820 -0.008 0.000 2.178 102 A HA 0.203 4.519 4.320 -0.007 0.000 0.211 102 A C 1.424 179.017 177.584 0.014 0.000 1.157 102 A CA 0.807 52.846 52.037 0.003 0.000 0.780 102 A CB -0.207 18.796 19.000 0.005 0.000 0.828 102 A HN 0.495 nan 8.150 nan 0.000 0.476 103 G N -1.113 107.697 108.800 0.017 0.000 2.159 103 G HA2 -0.115 3.841 3.960 -0.007 0.000 0.227 103 G HA3 -0.115 3.841 3.960 -0.007 0.000 0.227 103 G C 0.450 175.375 174.900 0.041 0.000 0.986 103 G CA 0.470 45.587 45.100 0.027 0.000 0.651 103 G HN 1.767 nan 8.290 nan 0.000 0.523 104 V N -1.107 118.836 119.914 0.049 0.000 2.649 104 V HA 0.644 4.759 4.120 -0.007 0.000 0.292 104 V C 0.991 177.140 176.094 0.091 0.000 1.055 104 V CA 0.105 62.449 62.300 0.073 0.000 1.023 104 V CB 1.452 33.328 31.823 0.090 0.000 0.992 104 V HN 0.134 nan 8.190 nan 0.000 0.480 105 N N 2.974 121.735 118.700 0.101 0.000 2.299 105 N HA 0.141 4.877 4.740 -0.007 0.000 0.187 105 N C 0.286 175.890 175.510 0.156 0.000 1.099 105 N CA 0.185 53.303 53.050 0.114 0.000 0.867 105 N CB 0.383 38.923 38.487 0.087 0.000 0.974 105 N HN 0.766 nan 8.380 nan 0.000 0.477 106 R N 0.436 121.042 120.500 0.177 0.000 2.502 106 R HA 0.327 4.663 4.340 -0.007 0.000 0.300 106 R C -2.047 174.434 176.300 0.303 0.000 0.984 106 R CA -0.536 55.690 56.100 0.211 0.000 0.882 106 R CB 0.579 30.967 30.300 0.146 0.000 1.180 106 R HN -0.138 nan 8.270 nan 0.000 0.444 107 F N 5.945 125.996 119.950 0.167 0.000 2.536 107 F HA 0.560 5.083 4.527 -0.007 0.000 0.322 107 F C -1.847 174.088 175.800 0.225 0.000 1.144 107 F CA -0.876 57.237 58.000 0.188 0.000 0.924 107 F CB 1.016 40.149 39.000 0.222 0.000 1.181 107 F HN 0.441 nan 8.300 nan 0.000 0.438 111 G N 2.355 110.703 108.800 -0.753 0.000 2.641 111 G HA2 0.887 4.843 3.960 -0.007 0.000 0.239 111 G HA3 0.887 4.843 3.960 -0.007 0.000 0.239 111 G C 0.135 174.672 174.900 -0.604 0.000 1.402 111 G CA -0.074 44.259 45.100 -1.277 0.000 1.046 111 G HN 1.209 nan 8.290 nan 0.000 0.565 112 G N -2.987 105.570 108.800 -0.404 0.000 2.818 112 G HA2 0.576 4.532 3.960 -0.007 0.000 0.286 112 G HA3 0.576 4.532 3.960 -0.007 0.000 0.286 112 G C 0.288 175.091 174.900 -0.162 0.000 1.364 112 G CA 0.498 45.475 45.100 -0.205 0.000 0.938 112 G HN 1.104 nan 8.290 nan 0.000 0.490 113 A N -0.935 121.813 122.820 -0.119 0.000 2.220 113 A HA 0.406 4.722 4.320 -0.007 0.000 0.211 113 A C 2.291 179.852 177.584 -0.039 0.000 1.176 113 A CA 1.481 53.463 52.037 -0.092 0.000 0.834 113 A CB -0.387 18.557 19.000 -0.094 0.000 0.868 113 A HN 1.178 nan 8.150 nan 0.000 0.488 114 G N 0.977 109.771 108.800 -0.009 0.000 2.469 114 G HA2 -0.275 3.681 3.960 -0.007 0.000 0.219 114 G HA3 -0.275 3.681 3.960 -0.007 0.000 0.219 114 G C 1.750 176.652 174.900 0.004 0.000 1.150 114 G CA 1.664 46.772 45.100 0.012 0.000 0.763 114 G HN 0.872 nan 8.290 nan 0.000 0.561 115 S N -0.342 115.373 115.700 0.025 0.000 2.603 115 S HA 0.328 4.794 4.470 -0.007 0.000 0.220 115 S C 0.909 175.416 174.600 -0.156 0.000 0.967 115 S CA -0.400 57.794 58.200 -0.010 0.000 0.920 115 S CB -0.149 63.147 63.200 0.160 0.000 0.773 115 S HN 0.210 nan 8.310 nan 0.000 0.529 116 L N 1.701 122.856 121.223 -0.113 0.000 2.439 116 L HA 0.359 4.695 4.340 -0.007 0.000 0.269 116 L C -0.143 176.643 176.870 -0.141 0.000 1.179 116 L CA -0.676 54.094 54.840 -0.116 0.000 0.828 116 L CB 0.229 42.271 42.059 -0.029 0.000 1.106 116 L HN 0.169 nan 8.230 nan 0.000 0.467 117 F N 2.624 122.618 119.950 0.074 0.000 2.412 117 F HA 0.187 4.709 4.527 -0.008 0.000 0.348 117 F C 1.129 176.960 175.800 0.051 0.000 1.102 117 F CA -0.370 57.669 58.000 0.064 0.000 1.196 117 F CB 0.792 39.832 39.000 0.067 0.000 1.144 117 F HN 0.339 nan 8.300 nan 0.000 0.541 118 I N -0.368 120.351 120.570 0.249 0.000 4.181 118 I HA 0.682 4.847 4.170 -0.007 0.000 0.331 118 I C 0.323 176.518 176.117 0.130 0.000 1.312 118 I CA 0.016 61.405 61.300 0.148 0.000 1.146 118 I CB 0.281 38.341 38.000 0.100 0.000 1.074 118 I HN 0.410 nan 8.210 nan 0.000 0.402 119 A N 0.860 123.774 122.820 0.157 0.000 2.601 119 A HA 0.732 5.047 4.320 -0.007 0.000 0.291 119 A C -2.972 174.640 177.584 0.046 0.000 1.075 119 A CA -1.161 50.927 52.037 0.085 0.000 0.671 119 A CB 0.259 19.300 19.000 0.068 0.000 1.277 119 A HN -0.085 nan 8.150 nan 0.000 0.417 120 P HA 0.316 nan 4.420 nan 0.000 0.263 120 P C 1.022 178.260 177.300 -0.103 0.000 1.195 120 P CA 2.257 65.270 63.100 -0.145 0.000 0.762 120 P CB 0.570 32.212 31.700 -0.098 0.000 0.799 121 G N 2.167 110.828 108.800 -0.232 0.000 2.186 121 G HA2 -0.260 3.696 3.960 -0.007 0.000 0.266 121 G HA3 -0.260 3.696 3.960 -0.007 0.000 0.266 121 G C -0.224 174.816 174.900 0.233 0.000 0.982 121 G CA 0.069 45.175 45.100 0.011 0.000 0.670 121 G HN 0.562 nan 8.290 nan 0.000 0.533 122 L N 0.701 122.113 121.223 0.316 0.000 2.343 122 L HA 0.729 5.064 4.340 -0.007 0.000 0.278 122 L C 0.328 177.395 176.870 0.328 0.000 0.996 122 L CA -1.180 53.823 54.840 0.270 0.000 0.831 122 L CB 1.053 43.204 42.059 0.153 0.000 1.232 122 L HN 0.211 nan 8.230 nan 0.000 0.413 123 R N 3.146 123.750 120.500 0.173 0.000 2.500 123 R HA 0.468 4.804 4.340 -0.007 0.000 0.277 123 R C -0.276 176.044 176.300 0.034 0.000 1.026 123 R CA -1.057 55.049 56.100 0.010 0.000 1.058 123 R CB 1.169 31.395 30.300 -0.124 0.000 1.078 123 R HN 0.588 nan 8.270 nan 0.000 0.509 127 S N -0.057 115.666 115.700 0.038 0.000 2.470 127 S HA 0.335 4.801 4.470 -0.007 0.000 0.222 127 S C 1.805 176.422 174.600 0.029 0.000 1.024 127 S CA 1.404 59.627 58.200 0.038 0.000 0.931 127 S CB 0.680 63.905 63.200 0.042 0.000 0.791 127 S HN 0.366 nan 8.310 nan 0.000 0.513 128 G N 1.064 109.878 108.800 0.024 0.000 2.176 128 G HA2 -0.196 3.760 3.960 -0.007 0.000 0.232 128 G HA3 -0.196 3.760 3.960 -0.007 0.000 0.232 128 G C 0.595 175.505 174.900 0.016 0.000 0.986 128 G CA 0.324 45.436 45.100 0.019 0.000 0.643 128 G HN 0.470 nan 8.290 nan 0.000 0.522 129 E N -0.155 120.056 120.200 0.018 0.000 2.481 129 E HA 0.151 4.497 4.350 -0.007 0.000 0.195 129 E C 1.135 177.741 176.600 0.009 0.000 1.047 129 E CA 0.369 56.777 56.400 0.014 0.000 0.867 129 E CB 0.504 30.214 29.700 0.017 0.000 0.858 129 E HN 0.432 nan 8.360 nan 0.000 0.513 130 V N 3.410 123.330 119.914 0.010 0.000 2.498 130 V HA 0.124 4.240 4.120 -0.007 0.000 0.279 130 V C -2.093 174.004 176.094 0.005 0.000 1.048 130 V CA -1.570 60.733 62.300 0.006 0.000 0.967 130 V CB 0.728 32.556 31.823 0.008 0.000 0.988 130 V HN -0.021 nan 8.190 nan 0.000 0.473 131 P HA 0.083 nan 4.420 nan 0.000 0.264 131 P C 0.883 178.184 177.300 0.002 0.000 1.193 131 P CA 0.085 63.185 63.100 0.000 0.000 0.763 131 P CB 0.488 32.186 31.700 -0.003 0.000 0.810 132 E N 2.617 122.819 120.200 0.003 0.000 2.114 132 E HA -0.311 4.035 4.350 -0.007 0.000 0.199 132 E C 1.599 178.200 176.600 0.003 0.000 1.008 132 E CA 1.330 57.732 56.400 0.004 0.000 0.810 132 E CB -0.335 29.367 29.700 0.004 0.000 0.739 132 E HN 0.598 nan 8.360 nan 0.000 0.456 133 N N 1.897 120.597 118.700 -0.000 0.000 2.443 133 N HA -0.162 4.574 4.740 -0.007 0.000 0.184 133 N C 1.678 177.185 175.510 -0.004 0.000 1.037 133 N CA 1.269 54.317 53.050 -0.003 0.000 0.896 133 N CB -0.050 38.434 38.487 -0.005 0.000 0.959 133 N HN 0.417 nan 8.380 nan 0.000 0.442 134 I N -3.343 117.225 120.570 -0.003 0.000 4.240 134 I HA 0.193 4.358 4.170 -0.007 0.000 0.331 134 I C 1.560 177.680 176.117 0.005 0.000 1.381 134 I CA -0.425 60.873 61.300 -0.004 0.000 1.136 134 I CB 0.043 38.037 38.000 -0.011 0.000 1.137 134 I HN -0.176 nan 8.210 nan 0.000 0.411 135 L N 3.036 124.265 121.223 0.009 0.000 2.043 135 L HA 0.023 4.359 4.340 -0.007 0.000 0.212 135 L C -0.543 176.343 176.870 0.027 0.000 1.075 135 L CA 2.575 57.425 54.840 0.018 0.000 0.752 135 L CB -1.537 40.532 42.059 0.017 0.000 0.891 135 L HN 0.146 nan 8.230 nan 0.000 0.432 136 P HA -0.140 nan 4.420 nan 0.000 0.215 136 P C 1.597 178.924 177.300 0.045 0.000 1.157 136 P CA 1.954 65.073 63.100 0.031 0.000 0.874 136 P CB -0.410 31.302 31.700 0.020 0.000 0.790 137 G N -0.771 108.051 108.800 0.036 0.000 2.408 137 G HA2 -0.182 3.773 3.960 -0.007 0.000 0.217 137 G HA3 -0.182 3.773 3.960 -0.007 0.000 0.217 137 G C 1.619 176.567 174.900 0.081 0.000 1.150 137 G CA 0.476 45.608 45.100 0.054 0.000 0.776 137 G HN 0.150 nan 8.290 nan 0.000 0.542 138 V N 0.791 120.739 119.914 0.056 0.000 2.343 138 V HA -0.158 3.958 4.120 -0.007 0.000 0.247 138 V C 2.809 178.955 176.094 0.087 0.000 1.051 138 V CA 1.943 64.278 62.300 0.059 0.000 1.036 138 V CB -0.314 31.527 31.823 0.031 0.000 0.654 138 V HN 0.310 nan 8.190 nan 0.000 0.451 139 K N 0.129 120.577 120.400 0.081 0.000 2.057 139 K HA -0.119 4.196 4.320 -0.007 0.000 0.207 139 K C 2.303 178.983 176.600 0.134 0.000 1.049 139 K CA 1.489 57.831 56.287 0.092 0.000 0.931 139 K CB -0.402 32.141 32.500 0.072 0.000 0.714 139 K HN 0.480 nan 8.250 nan 0.000 0.440 140 A N 1.448 124.362 122.820 0.156 0.000 1.898 140 A HA -0.144 4.171 4.320 -0.007 0.000 0.216 140 A C 2.081 179.859 177.584 0.323 0.000 1.181 140 A CA 1.049 53.220 52.037 0.224 0.000 0.620 140 A CB -0.414 18.708 19.000 0.203 0.000 0.819 140 A HN 0.204 nan 8.150 nan 0.000 0.442 141 L N 0.074 121.473 121.223 0.295 0.000 2.093 141 L HA 0.053 4.388 4.340 -0.007 0.000 0.208 141 L C 2.339 179.366 176.870 0.262 0.000 1.085 141 L CA 2.206 57.199 54.840 0.255 0.000 0.755 141 L CB -1.154 41.021 42.059 0.194 0.000 0.904 141 L HN 0.286 nan 8.230 nan 0.000 0.435 142 G N -1.443 107.488 108.800 0.218 0.000 2.422 142 G HA2 -0.265 3.691 3.960 -0.007 0.000 0.218 142 G HA3 -0.265 3.691 3.960 -0.007 0.000 0.218 142 G C 1.493 176.491 174.900 0.163 0.000 1.140 142 G CA 0.724 45.943 45.100 0.198 0.000 0.775 142 G HN 0.412 nan 8.290 nan 0.000 0.545 143 E N -0.435 119.869 120.200 0.173 0.000 2.152 143 E HA -0.000 4.346 4.350 -0.007 0.000 0.192 143 E C 1.857 178.585 176.600 0.214 0.000 0.983 143 E CA 0.223 56.716 56.400 0.155 0.000 0.818 143 E CB -0.300 29.509 29.700 0.180 0.000 0.758 143 E HN 0.363 nan 8.360 nan 0.000 0.467 144 F N -0.118 119.912 119.950 0.133 0.000 2.102 144 F HA -0.227 4.296 4.527 -0.007 0.000 0.298 144 F C 2.071 177.867 175.800 -0.007 0.000 1.105 144 F CA 1.596 59.679 58.000 0.138 0.000 1.239 144 F CB -0.667 38.333 39.000 -0.001 0.000 0.991 144 F HN 0.169 nan 8.300 nan 0.000 0.474 145 Y N 0.320 120.369 120.300 -0.418 0.000 2.114 145 Y HA -0.190 4.356 4.550 -0.007 0.000 0.284 145 Y C 2.057 177.672 175.900 -0.475 0.000 1.143 145 Y CA 1.789 59.435 58.100 -0.756 0.000 1.135 145 Y CB -0.980 36.846 38.460 -1.057 0.000 0.980 145 Y HN 0.076 nan 8.280 nan 0.000 0.499 146 L N 1.134 122.021 121.223 -0.561 0.000 2.046 146 L HA -0.214 4.122 4.340 -0.007 0.000 0.208 146 L C 1.707 178.321 176.870 -0.428 0.000 1.077 146 L CA 1.841 56.352 54.840 -0.548 0.000 0.747 146 L CB -1.091 40.824 42.059 -0.240 0.000 0.896 146 L HN 0.382 nan 8.230 nan 0.000 0.432 147 N N -2.477 116.021 118.700 -0.336 0.000 2.254 147 N HA 0.075 4.811 4.740 -0.007 0.000 0.190 147 N C 1.230 176.301 175.510 -0.732 0.000 1.107 147 N CA 0.452 53.234 53.050 -0.447 0.000 0.869 147 N CB 0.517 38.773 38.487 -0.385 0.000 0.983 147 N HN 0.265 nan 8.380 nan 0.000 0.487 148 F N 0.175 119.825 119.950 -0.501 0.000 2.347 148 F HA 0.336 4.858 4.527 -0.007 0.000 0.266 148 F C 1.220 176.597 175.800 -0.706 0.000 0.884 148 F CA -0.360 57.296 58.000 -0.573 0.000 1.123 148 F CB -0.013 38.553 39.000 -0.723 0.000 1.098 148 F HN -0.211 nan 8.300 nan 0.000 0.803 152 E N 2.525 122.702 120.200 -0.038 0.000 2.290 152 E HA 0.110 4.456 4.350 -0.007 0.000 0.277 152 E C 0.101 176.851 176.600 0.250 0.000 1.035 152 E CA 0.582 57.004 56.400 0.038 0.000 0.873 152 E CB 0.684 30.296 29.700 -0.147 0.000 1.029 152 E HN 0.061 nan 8.360 nan 0.000 0.419 153 K N 3.391 123.901 120.400 0.182 0.000 2.517 153 K HA 0.123 4.439 4.320 -0.007 0.000 0.210 153 K C -0.001 176.692 176.600 0.155 0.000 1.166 153 K CA 0.029 56.429 56.287 0.189 0.000 1.030 153 K CB 0.753 33.324 32.500 0.119 0.000 0.974 153 K HN 0.500 nan 8.250 nan 0.000 0.585 154 E N 1.151 121.436 120.200 0.140 0.000 2.403 154 E HA 0.183 4.529 4.350 -0.007 0.000 0.188 154 E C -0.162 176.517 176.600 0.132 0.000 1.056 154 E CA 0.191 56.657 56.400 0.109 0.000 0.892 154 E CB 0.427 30.171 29.700 0.072 0.000 1.049 154 E HN 0.193 nan 8.360 nan 0.000 0.465 155 I N 0.105 120.799 120.570 0.206 0.000 2.882 155 I HA 0.088 4.254 4.170 -0.007 0.000 0.298 155 I C -1.926 174.377 176.117 0.310 0.000 1.462 155 I CA -0.871 60.569 61.300 0.233 0.000 1.000 155 I CB 2.455 40.597 38.000 0.236 0.000 1.340 155 I HN -0.261 nan 8.210 nan 0.000 0.462 156 D N 7.095 127.645 120.400 0.249 0.000 2.441 156 D HA 0.191 4.826 4.640 -0.007 0.000 0.221 156 D C -0.880 175.586 176.300 0.276 0.000 1.156 156 D CA -0.237 53.881 54.000 0.195 0.000 0.896 156 D CB 0.312 41.213 40.800 0.168 0.000 1.028 156 D HN 0.395 nan 8.370 nan 0.000 0.509 157 W N 2.829 124.273 121.300 0.241 0.000 2.509 157 W HA 0.677 5.334 4.660 -0.005 0.000 0.351 157 W C -1.533 175.113 176.519 0.213 0.000 1.107 157 W CA -1.131 56.384 57.345 0.283 0.000 1.264 157 W CB 0.306 29.986 29.460 0.366 0.000 1.312 157 W HN -0.054 nan 8.180 nan 0.000 0.608 158 V N 3.338 123.496 119.914 0.408 0.000 2.612 158 V HA 0.245 4.361 4.120 -0.007 0.000 0.301 158 V C -1.373 175.004 176.094 0.471 0.000 1.059 158 V CA -0.657 61.802 62.300 0.266 0.000 0.886 158 V CB 1.691 33.574 31.823 0.100 0.000 1.007 158 V HN 0.451 nan 8.190 nan 0.000 0.426 159 F N 6.227 126.407 119.950 0.382 0.000 2.361 159 F HA 0.639 5.161 4.527 -0.007 0.000 0.364 159 F C -0.750 175.100 175.800 0.084 0.000 1.117 159 F CA -1.158 56.979 58.000 0.229 0.000 1.071 159 F CB 1.105 40.239 39.000 0.223 0.000 1.188 159 F HN 0.453 nan 8.300 nan 0.000 0.464 160 F N 5.600 125.265 119.950 -0.476 0.000 2.303 160 F HA 0.381 4.904 4.527 -0.007 0.000 0.368 160 F C -0.050 175.363 175.800 -0.646 0.000 1.105 160 F CA -1.145 56.429 58.000 -0.711 0.000 1.153 160 F CB 0.200 38.785 39.000 -0.691 0.000 1.362 160 F HN 0.244 nan 8.300 nan 0.000 0.511 161 S N 8.748 124.164 115.700 -0.474 0.000 2.430 161 S HA 0.243 4.708 4.470 -0.007 0.000 0.282 161 S C -2.152 172.147 174.600 -0.503 0.000 1.186 161 S CA -0.894 57.017 58.200 -0.480 0.000 1.060 161 S CB 0.368 63.405 63.200 -0.272 0.000 0.966 161 S HN 0.441 nan 8.310 nan 0.000 0.501 162 P HA 0.257 nan 4.420 nan 0.000 0.277 162 P C -0.457 176.647 177.300 -0.327 0.000 1.276 162 P CA -0.567 62.237 63.100 -0.494 0.000 0.788 162 P CB 0.556 31.836 31.700 -0.699 0.000 1.114 163 A N 0.144 122.800 122.820 -0.273 0.000 2.346 163 A HA 0.394 4.710 4.320 -0.007 0.000 0.252 163 A C 1.795 179.298 177.584 -0.134 0.000 1.089 163 A CA 0.326 52.264 52.037 -0.164 0.000 0.797 163 A CB -0.718 18.199 19.000 -0.138 0.000 1.047 163 A HN 0.559 nan 8.150 nan 0.000 0.494 164 A N 0.049 122.828 122.820 -0.068 0.000 1.986 164 A HA -0.025 4.291 4.320 -0.007 0.000 0.220 164 A C 0.982 178.534 177.584 -0.053 0.000 1.171 164 A CA 2.352 54.357 52.037 -0.053 0.000 0.640 164 A CB -0.502 18.489 19.000 -0.015 0.000 0.811 164 A HN 0.938 nan 8.150 nan 0.000 0.451 168 P HA 0.222 nan 4.420 nan 0.000 0.268 168 P C -0.465 176.728 177.300 -0.178 0.000 1.205 168 P CA 0.149 63.043 63.100 -0.344 0.000 0.771 168 P CB 0.938 32.321 31.700 -0.528 0.000 0.858 169 G N 0.821 109.564 108.800 -0.095 0.000 2.894 169 G HA2 0.450 4.405 3.960 -0.007 0.000 0.164 169 G HA3 0.450 4.405 3.960 -0.007 0.000 0.164 169 G C -1.283 173.612 174.900 -0.007 0.000 1.180 169 G CA -0.302 44.776 45.100 -0.036 0.000 0.997 169 G HN 0.376 nan 8.290 nan 0.000 0.572 170 V N 0.663 120.596 119.914 0.031 0.000 2.769 170 V HA 0.598 4.714 4.120 -0.007 0.000 0.312 170 V C 0.160 176.307 176.094 0.087 0.000 1.058 170 V CA -0.783 61.541 62.300 0.038 0.000 0.952 170 V CB 1.771 33.604 31.823 0.016 0.000 1.019 170 V HN 0.629 nan 8.190 nan 0.000 0.445 171 R N 1.510 122.057 120.500 0.078 0.000 2.593 171 R HA 0.187 4.523 4.340 -0.007 0.000 0.282 171 R C 1.190 177.559 176.300 0.116 0.000 1.300 171 R CA 0.484 56.650 56.100 0.109 0.000 1.221 171 R CB 0.468 30.818 30.300 0.084 0.000 1.157 171 R HN 1.023 nan 8.270 nan 0.000 0.555 172 T N 0.009 114.662 114.554 0.164 0.000 2.978 172 T HA 0.078 4.423 4.350 -0.007 0.000 0.262 172 T C 1.459 176.233 174.700 0.123 0.000 1.063 172 T CA 0.874 63.050 62.100 0.126 0.000 1.140 172 T CB 0.096 69.039 68.868 0.124 0.000 0.886 172 T HN 0.649 nan 8.240 nan 0.000 0.470 173 G N 1.604 110.527 108.800 0.205 0.000 2.179 173 G HA2 -0.239 3.716 3.960 -0.007 0.000 0.260 173 G HA3 -0.239 3.716 3.960 -0.007 0.000 0.260 173 G C 0.157 174.992 174.900 -0.108 0.000 0.977 173 G CA 0.070 45.241 45.100 0.117 0.000 0.641 173 G HN 0.729 nan 8.290 nan 0.000 0.533 174 R N -0.197 120.301 120.500 -0.003 0.000 2.393 174 R HA 0.665 5.001 4.340 -0.007 0.000 0.315 174 R C -0.427 175.926 176.300 0.087 0.000 0.952 174 R CA -0.586 55.443 56.100 -0.117 0.000 0.842 174 R CB 1.247 31.538 30.300 -0.015 0.000 1.163 174 R HN 0.629 nan 8.270 nan 0.000 0.450 175 Y N -1.058 119.332 120.300 0.151 0.000 2.814 175 Y HA 0.460 5.007 4.550 -0.005 0.000 0.348 175 Y C -1.386 174.572 175.900 0.096 0.000 1.245 175 Y CA -1.671 56.518 58.100 0.147 0.000 1.086 175 Y CB 0.684 39.173 38.460 0.048 0.000 1.373 175 Y HN 0.372 nan 8.280 nan 0.000 0.451 176 R N 1.440 122.141 120.500 0.335 0.000 2.407 176 R HA 0.747 5.083 4.340 -0.007 0.000 0.303 176 R C -1.930 174.550 176.300 0.300 0.000 0.981 176 R CA -0.525 55.719 56.100 0.241 0.000 0.905 176 R CB 0.884 31.283 30.300 0.166 0.000 1.099 176 R HN 0.842 nan 8.270 nan 0.000 0.459 177 L N 3.775 125.162 121.223 0.273 0.000 2.296 177 L HA 0.677 5.013 4.340 -0.007 0.000 0.286 177 L C 0.536 177.545 176.870 0.231 0.000 1.023 177 L CA -0.625 54.393 54.840 0.297 0.000 0.812 177 L CB 2.013 44.267 42.059 0.326 0.000 1.223 177 L HN 0.919 nan 8.230 nan 0.000 0.421 178 G N 1.670 110.609 108.800 0.231 0.000 3.175 178 G HA2 0.449 4.405 3.960 -0.007 0.000 0.255 178 G HA3 0.449 4.405 3.960 -0.007 0.000 0.255 178 G C -0.398 174.631 174.900 0.214 0.000 1.352 178 G CA -0.272 44.942 45.100 0.190 0.000 1.037 178 G HN 0.549 nan 8.290 nan 0.000 0.556 179 K N -1.718 118.792 120.400 0.184 0.000 2.758 179 K HA 0.190 4.506 4.320 -0.007 0.000 0.247 179 K C 0.672 177.380 176.600 0.180 0.000 1.155 179 K CA 0.060 56.461 56.287 0.191 0.000 1.011 179 K CB 0.453 33.062 32.500 0.181 0.000 1.633 179 K HN 0.285 nan 8.250 nan 0.000 0.438 180 D N 0.763 121.289 120.400 0.209 0.000 2.417 180 D HA 0.100 4.736 4.640 -0.007 0.000 0.207 180 D C -0.339 176.127 176.300 0.277 0.000 1.075 180 D CA 0.298 54.447 54.000 0.248 0.000 0.851 180 D CB 0.529 41.552 40.800 0.370 0.000 0.976 180 D HN 0.178 nan 8.370 nan 0.000 0.505 184 V N 1.799 121.774 119.914 0.101 0.000 2.960 184 V HA 0.902 5.018 4.120 -0.007 0.000 0.315 184 V C -0.326 175.853 176.094 0.140 0.000 1.087 184 V CA -0.571 61.802 62.300 0.121 0.000 0.982 184 V CB 2.267 34.143 31.823 0.089 0.000 1.039 184 V HN 0.761 nan 8.190 nan 0.000 0.437 185 D N 1.986 122.494 120.400 0.180 0.000 2.478 185 D HA 0.209 4.845 4.640 -0.007 0.000 0.269 185 D C 1.055 177.418 176.300 0.104 0.000 1.232 185 D CA -0.297 53.815 54.000 0.186 0.000 1.059 185 D CB 0.717 41.703 40.800 0.309 0.000 1.104 185 D HN 0.588 nan 8.370 nan 0.000 0.566 186 I N -0.282 120.345 120.570 0.095 0.000 2.335 186 I HA -0.202 3.963 4.170 -0.007 0.000 0.251 186 I C 1.522 177.628 176.117 -0.018 0.000 1.129 186 I CA 1.345 62.672 61.300 0.045 0.000 1.402 186 I CB 0.014 38.051 38.000 0.062 0.000 1.069 186 I HN 0.290 nan 8.210 nan 0.000 0.424 187 V N 1.151 121.011 119.914 -0.090 0.000 3.306 187 V HA 0.213 4.329 4.120 -0.007 0.000 0.264 187 V C 1.827 177.860 176.094 -0.101 0.000 1.149 187 V CA 1.052 63.242 62.300 -0.184 0.000 1.143 187 V CB -0.815 30.716 31.823 -0.487 0.000 0.767 187 V HN 0.780 nan 8.190 nan 0.000 0.476 188 G N 0.565 109.345 108.800 -0.034 0.000 2.179 188 G HA2 -0.223 3.732 3.960 -0.007 0.000 0.220 188 G HA3 -0.223 3.732 3.960 -0.007 0.000 0.220 188 G C -0.105 174.804 174.900 0.015 0.000 0.990 188 G CA 0.050 45.148 45.100 -0.002 0.000 0.646 188 G HN 0.547 nan 8.290 nan 0.000 0.517 189 N N 0.355 119.066 118.700 0.019 0.000 2.473 189 N HA 0.563 5.298 4.740 -0.007 0.000 0.291 189 N C -0.229 175.387 175.510 0.176 0.000 1.083 189 N CA 0.277 53.353 53.050 0.044 0.000 0.951 189 N CB 1.654 40.110 38.487 -0.052 0.000 1.164 189 N HN 0.157 nan 8.380 nan 0.000 0.480 190 S N 1.469 117.261 115.700 0.153 0.000 2.423 190 S HA 0.355 4.820 4.470 -0.007 0.000 0.317 190 S C -1.180 173.561 174.600 0.234 0.000 1.065 190 S CA -0.615 57.692 58.200 0.178 0.000 1.111 190 S CB -0.539 62.708 63.200 0.078 0.000 0.968 190 S HN 0.765 nan 8.310 nan 0.000 0.474 191 H N 1.783 120.880 119.070 0.046 0.000 3.008 191 H HA 0.854 5.406 4.556 -0.007 0.000 0.354 191 H C -1.259 174.008 175.328 -0.103 0.000 1.252 191 H CA -1.216 54.844 56.048 0.020 0.000 1.117 191 H CB 1.196 31.030 29.762 0.120 0.000 1.857 191 H HN 0.475 nan 8.280 nan 0.000 0.547 192 I N 1.239 121.677 120.570 -0.220 0.000 2.882 192 I HA 0.319 4.484 4.170 -0.007 0.000 0.298 192 I C -0.976 175.000 176.117 -0.235 0.000 1.462 192 I CA -0.246 60.699 61.300 -0.591 0.000 1.000 192 I CB 2.453 40.120 38.000 -0.556 0.000 1.340 192 I HN 0.978 nan 8.210 nan 0.000 0.462 193 S N 4.428 120.035 115.700 -0.155 0.000 2.610 193 S HA 0.430 4.896 4.470 -0.007 0.000 0.273 193 S C 0.959 175.512 174.600 -0.080 0.000 1.274 193 S CA -0.348 57.842 58.200 -0.016 0.000 1.023 193 S CB 1.579 64.847 63.200 0.113 0.000 0.962 193 S HN 0.533 nan 8.310 nan 0.000 0.523 194 V N 2.022 121.881 119.914 -0.091 0.000 2.407 194 V HA -0.125 3.991 4.120 -0.007 0.000 0.248 194 V C 2.486 178.586 176.094 0.011 0.000 1.055 194 V CA 2.202 64.455 62.300 -0.079 0.000 1.049 194 V CB -1.211 30.551 31.823 -0.102 0.000 0.662 194 V HN 0.873 nan 8.190 nan 0.000 0.455 195 E N -0.040 120.167 120.200 0.012 0.000 2.072 195 E HA -0.181 4.165 4.350 -0.007 0.000 0.191 195 E C 2.012 178.650 176.600 0.063 0.000 0.985 195 E CA 1.305 57.732 56.400 0.046 0.000 0.801 195 E CB -0.351 29.377 29.700 0.045 0.000 0.750 195 E HN 0.512 nan 8.360 nan 0.000 0.452 196 D N -0.782 119.650 120.400 0.053 0.000 2.178 196 D HA -0.134 4.501 4.640 -0.007 0.000 0.202 196 D C 1.696 177.924 176.300 -0.119 0.000 0.974 196 D CA 0.635 54.652 54.000 0.028 0.000 0.841 196 D CB -0.149 40.684 40.800 0.055 0.000 0.953 196 D HN 0.222 nan 8.370 nan 0.000 0.478 197 Y N 1.489 121.646 120.300 -0.239 0.000 2.242 197 Y HA -0.132 4.415 4.550 -0.006 0.000 0.291 197 Y C 2.165 178.021 175.900 -0.072 0.000 1.137 197 Y CA 1.651 59.588 58.100 -0.272 0.000 1.181 197 Y CB -0.176 38.057 38.460 -0.377 0.000 0.989 197 Y HN -0.066 nan 8.280 nan 0.000 0.527 198 A N 0.565 123.447 122.820 0.104 0.000 1.898 198 A HA -0.049 4.266 4.320 -0.007 0.000 0.216 198 A C 2.417 180.011 177.584 0.016 0.000 1.181 198 A CA 1.613 53.693 52.037 0.072 0.000 0.620 198 A CB -1.465 17.596 19.000 0.102 0.000 0.819 198 A HN 0.594 nan 8.150 nan 0.000 0.442 199 A N 0.089 122.934 122.820 0.041 0.000 1.940 199 A HA 0.302 4.618 4.320 -0.007 0.000 0.219 199 A C 1.762 179.388 177.584 0.071 0.000 1.176 199 A CA 1.480 53.563 52.037 0.076 0.000 0.631 199 A CB -1.115 17.967 19.000 0.137 0.000 0.814 199 A HN 1.073 nan 8.150 nan 0.000 0.446 203 D N 1.820 122.212 120.400 -0.014 0.000 2.117 203 D HA -0.182 4.454 4.640 -0.007 0.000 0.197 203 D C 1.900 178.183 176.300 -0.029 0.000 0.987 203 D CA 1.750 55.762 54.000 0.019 0.000 0.829 203 D CB 0.273 41.113 40.800 0.066 0.000 0.961 203 D HN 0.329 nan 8.370 nan 0.000 0.460 204 E N 0.254 120.400 120.200 -0.091 0.000 2.150 204 E HA -0.109 4.237 4.350 -0.007 0.000 0.193 204 E C 1.927 178.458 176.600 -0.116 0.000 0.985 204 E CA 0.402 56.714 56.400 -0.147 0.000 0.814 204 E CB -0.300 29.270 29.700 -0.218 0.000 0.752 204 E HN 0.232 nan 8.360 nan 0.000 0.466 205 L N 0.692 121.844 121.223 -0.119 0.000 2.027 205 L HA -0.041 4.295 4.340 -0.007 0.000 0.206 205 L C 2.296 179.122 176.870 -0.072 0.000 1.074 205 L CA 2.206 56.968 54.840 -0.129 0.000 0.745 205 L CB -0.518 41.387 42.059 -0.256 0.000 0.898 205 L HN 0.230 nan 8.230 nan 0.000 0.433 206 E N -1.500 118.663 120.200 -0.063 0.000 2.072 206 E HA -0.153 4.193 4.350 -0.007 0.000 0.190 206 E C -0.030 176.396 176.600 -0.290 0.000 0.982 206 E CA 0.709 57.062 56.400 -0.078 0.000 0.803 206 E CB 0.127 29.770 29.700 -0.095 0.000 0.755 206 E HN 0.530 nan 8.360 nan 0.000 0.453 207 H N 0.213 119.298 119.070 0.026 0.000 2.569 207 H HA 0.309 4.862 4.556 -0.004 0.000 0.247 207 H C -2.484 172.802 175.328 -0.070 0.000 1.346 207 H CA -2.620 53.421 56.048 -0.011 0.000 1.502 207 H CB 0.833 30.585 29.762 -0.017 0.000 1.512 207 H HN 0.105 nan 8.280 nan 0.000 0.502 208 P HA -0.027 nan 4.420 nan 0.000 0.261 208 P C 0.907 178.096 177.300 -0.185 0.000 1.183 208 P CA 0.171 63.212 63.100 -0.098 0.000 0.761 208 P CB 1.136 32.832 31.700 -0.007 0.000 0.785 209 K N 1.275 121.444 120.400 -0.385 0.000 2.464 209 K HA 0.149 4.465 4.320 -0.007 0.000 0.206 209 K C 0.007 176.083 176.600 -0.874 0.000 1.186 209 K CA 0.325 56.290 56.287 -0.536 0.000 0.990 209 K CB 0.409 32.559 32.500 -0.584 0.000 1.003 209 K HN 0.594 nan 8.250 nan 0.000 0.562 210 H N -0.217 118.436 119.070 -0.694 0.000 2.622 210 H HA 0.440 4.992 4.556 -0.006 0.000 0.363 210 H C -0.664 174.112 175.328 -0.921 0.000 1.151 210 H CA -0.577 55.066 56.048 -0.674 0.000 1.184 210 H CB 1.392 30.786 29.762 -0.613 0.000 1.643 210 H HN -0.046 nan 8.280 nan 0.000 0.531 211 H N 2.142 121.148 119.070 -0.106 0.000 2.877 211 H HA 0.140 4.691 4.556 -0.008 0.000 0.347 211 H C -0.508 174.615 175.328 -0.342 0.000 1.042 211 H CA -0.702 55.238 56.048 -0.181 0.000 1.276 211 H CB 1.779 31.465 29.762 -0.126 0.000 1.681 211 H HN 0.771 nan 8.280 nan 0.000 0.521 212 Q N 1.373 120.851 119.800 -0.536 0.000 2.439 212 Q HA -0.222 4.114 4.340 -0.007 0.000 0.325 212 Q C -0.194 175.049 176.000 -1.263 0.000 1.372 212 Q CA 1.395 56.442 55.803 -1.260 0.000 0.909 212 Q CB -1.095 27.355 28.738 -0.480 0.000 1.167 212 Q HN 0.861 nan 8.270 nan 0.000 0.418 213 E N -1.233 118.233 120.200 -1.224 0.000 2.439 213 E HA 0.590 4.936 4.350 -0.007 0.000 0.279 213 E C -1.202 175.380 176.600 -0.031 0.000 1.077 213 E CA -1.323 54.801 56.400 -0.460 0.000 0.849 213 E CB 1.337 30.975 29.700 -0.103 0.000 1.408 213 E HN 0.092 nan 8.360 nan 0.000 0.457 214 R N 0.990 121.640 120.500 0.249 0.000 2.604 214 R HA 0.569 4.905 4.340 -0.007 0.000 0.287 214 R C -1.332 175.085 176.300 0.195 0.000 0.970 214 R CA -0.349 55.908 56.100 0.261 0.000 0.946 214 R CB 0.911 31.274 30.300 0.104 0.000 1.127 214 R HN 0.558 nan 8.270 nan 0.000 0.473 215 F N -1.024 118.855 119.950 -0.118 0.000 2.664 215 F HA 0.691 5.214 4.527 -0.006 0.000 0.317 215 F C -0.973 174.863 175.800 0.060 0.000 1.108 215 F CA -0.827 57.065 58.000 -0.180 0.000 0.957 215 F CB 1.647 40.233 39.000 -0.689 0.000 1.365 215 F HN 0.453 nan 8.300 nan 0.000 0.475 216 T N 1.211 115.795 114.554 0.050 0.000 2.778 216 T HA 0.761 5.107 4.350 -0.007 0.000 0.293 216 T C -1.856 172.917 174.700 0.121 0.000 1.144 216 T CA -0.612 61.486 62.100 -0.003 0.000 1.010 216 T CB 1.582 70.438 68.868 -0.019 0.000 1.325 216 T HN 0.929 nan 8.240 nan 0.000 0.515 217 I N -0.263 120.298 120.570 -0.014 0.000 3.102 217 I HA 0.780 4.946 4.170 -0.007 0.000 0.310 217 I C -0.994 175.057 176.117 -0.110 0.000 1.246 217 I CA -0.408 60.877 61.300 -0.025 0.000 0.979 217 I CB 2.170 40.086 38.000 -0.140 0.000 1.267 217 I HN 0.933 nan 8.210 nan 0.000 0.451 218 G N 2.987 111.728 108.800 -0.099 0.000 2.442 218 G HA2 0.367 4.323 3.960 -0.007 0.000 0.296 218 G HA3 0.367 4.323 3.960 -0.007 0.000 0.296 218 G C -2.213 172.650 174.900 -0.061 0.000 1.564 218 G CA -0.586 44.430 45.100 -0.139 0.000 0.828 218 G HN 0.391 nan 8.290 nan 0.000 0.571 219 Y N 0.188 120.439 120.300 -0.081 0.000 2.326 219 Y HA 0.467 5.012 4.550 -0.008 0.000 0.333 219 Y C 1.647 177.566 175.900 0.033 0.000 1.240 219 Y CA -0.625 57.434 58.100 -0.067 0.000 1.365 219 Y CB 1.334 39.606 38.460 -0.314 0.000 1.289 219 Y HN 0.349 nan 8.280 nan 0.000 0.548 220 L N 0.072 121.452 121.223 0.262 0.000 2.388 220 L HA 0.172 4.508 4.340 -0.007 0.000 0.209 220 L C 0.398 177.380 176.870 0.186 0.000 1.061 220 L CA 0.299 55.252 54.840 0.188 0.000 0.834 220 L CB 0.062 42.205 42.059 0.141 0.000 1.029 220 L HN 0.586 nan 8.230 nan 0.000 0.473 221 E N -0.456 119.840 120.200 0.160 0.000 2.349 221 E HA 0.159 4.505 4.350 -0.007 0.000 0.262 221 E C -0.853 175.897 176.600 0.251 0.000 1.088 221 E CA -0.284 56.202 56.400 0.143 0.000 0.899 221 E CB 0.870 30.594 29.700 0.040 0.000 1.044 221 E HN 0.031 nan 8.360 nan 0.000 0.420 222 H N 1.793 120.950 119.070 0.145 0.000 2.489 222 H HA 0.106 4.658 4.556 -0.008 0.000 0.343 222 H C -0.455 174.981 175.328 0.179 0.000 1.086 222 H CA -0.843 55.317 56.048 0.187 0.000 1.198 222 H CB 0.465 30.289 29.762 0.104 0.000 1.490 222 H HN 0.541 nan 8.280 nan 0.000 0.504 223 H N 3.491 122.364 119.070 -0.329 0.000 2.757 223 H HA 0.176 4.728 4.556 -0.008 0.000 0.370 223 H C -0.625 174.463 175.328 -0.400 0.000 1.172 223 H CA 0.029 55.892 56.048 -0.308 0.000 1.426 223 H CB 0.655 30.324 29.762 -0.155 0.000 1.438 223 H HN 0.741 nan 8.280 nan 0.000 0.612 224 H N 0.000 118.851 119.070 -0.366 0.000 2.539 224 H HA 0.000 4.552 4.556 -0.007 0.000 0.296 224 H CA 0.000 55.867 56.048 -0.303 0.000 1.023 224 H CB 0.000 29.667 29.762 -0.159 0.000 1.292 224 H HN 0.000 nan 8.280 nan 0.000 0.496