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 3kog_1_A DATA FIRST_RESID 39 DATA SEQUENCE TPVNAKFIIT PVVIDATTGT DVTQSAEISF SKGNGTYEGT PELASESINI DATA SEQUENCE NAKYKGXTGS ASVTIPALKA GQFGAKEVTI ILSENFFAQE ESSNSQIETT DATA SEQUENCE KHSGFKNNTS DYWYYITVTY TKKEGSEVIK NDYEGDDSEI KNIIDAYNKG DATA SEQUENCE VREDKVTLND VQVLAHSRFS VFVDYXKTTS VYQIIEKSPX XDGNPVASFT DATA SEQUENCE VDSYNTIVSP KNEQIPGHGH APSHGHGH 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 39 T HA 0.000 nan 4.350 nan 0.000 0.228 39 T C 0.000 174.624 174.700 -0.127 0.000 1.109 39 T CA 0.000 61.969 62.100 -0.219 0.000 1.349 39 T CB 0.000 68.769 68.868 -0.165 0.000 0.612 40 P HA 0.348 nan 4.420 nan 0.000 0.270 40 P C -0.391 176.911 177.300 0.003 0.000 1.223 40 P CA -0.383 62.730 63.100 0.022 0.000 0.785 40 P CB 0.589 32.301 31.700 0.020 0.000 0.923 41 V N 3.137 123.055 119.914 0.008 0.000 2.470 41 V HA 0.049 4.175 4.120 0.010 0.000 0.276 41 V C 0.812 176.934 176.094 0.046 0.000 1.040 41 V CA -0.493 61.822 62.300 0.026 0.000 1.008 41 V CB -0.329 31.516 31.823 0.038 0.000 0.990 41 V HN 0.522 nan 8.190 nan 0.000 0.477 42 N N 3.329 122.061 118.700 0.054 0.000 2.492 42 N HA 0.287 5.032 4.740 0.010 0.000 0.260 42 N C 0.337 175.907 175.510 0.100 0.000 1.215 42 N CA 0.053 53.143 53.050 0.067 0.000 0.923 42 N CB 0.976 39.502 38.487 0.065 0.000 1.092 42 N HN 0.861 nan 8.380 nan 0.000 0.448 43 A N 1.759 124.640 122.820 0.101 0.000 2.448 43 A HA 0.262 4.588 4.320 0.010 0.000 0.239 43 A C 0.502 178.195 177.584 0.181 0.000 1.080 43 A CA 0.171 52.289 52.037 0.136 0.000 0.779 43 A CB 0.248 19.308 19.000 0.101 0.000 1.026 43 A HN 0.699 nan 8.150 nan 0.000 0.499 44 K N 0.272 120.822 120.400 0.251 0.000 2.523 44 K HA 0.592 4.918 4.320 0.010 0.000 0.257 44 K C -2.292 174.461 176.600 0.254 0.000 0.932 44 K CA -0.438 56.030 56.287 0.302 0.000 0.812 44 K CB 1.415 34.154 32.500 0.398 0.000 1.326 44 K HN 0.594 nan 8.250 nan 0.000 0.433 45 F N 4.796 124.789 119.950 0.071 0.000 2.573 45 F HA 0.517 5.049 4.527 0.009 0.000 0.316 45 F C -1.434 174.427 175.800 0.102 0.000 1.148 45 F CA -0.628 57.349 58.000 -0.040 0.000 0.940 45 F CB 1.213 40.202 39.000 -0.017 0.000 1.214 45 F HN 0.350 nan 8.300 nan 0.000 0.448 46 I N 7.056 127.363 120.570 -0.440 0.000 2.378 46 I HA 0.417 4.593 4.170 0.010 0.000 0.291 46 I C -0.707 175.307 176.117 -0.173 0.000 0.992 46 I CA -0.613 60.607 61.300 -0.133 0.000 1.154 46 I CB 1.717 39.690 38.000 -0.046 0.000 1.315 46 I HN 0.421 nan 8.210 nan 0.000 0.448 47 I N 5.482 126.147 120.570 0.158 0.000 2.336 47 I HA 0.271 4.447 4.170 0.010 0.000 0.292 47 I C -0.221 176.043 176.117 0.246 0.000 0.991 47 I CA -0.128 61.311 61.300 0.232 0.000 1.227 47 I CB 1.610 39.862 38.000 0.420 0.000 1.366 47 I HN 0.496 nan 8.210 nan 0.000 0.466 48 T N 7.424 122.075 114.554 0.162 0.000 2.893 48 T HA 0.348 4.703 4.350 0.010 0.000 0.324 48 T C -2.524 172.243 174.700 0.113 0.000 1.082 48 T CA -1.430 60.756 62.100 0.144 0.000 0.983 48 T CB 0.995 69.911 68.868 0.080 0.000 1.005 48 T HN 0.232 nan 8.240 nan 0.000 0.475 49 P HA 0.348 nan 4.420 nan 0.000 0.276 49 P C -0.877 176.422 177.300 -0.003 0.000 1.230 49 P CA -0.445 62.666 63.100 0.019 0.000 0.776 49 P CB 0.740 32.394 31.700 -0.077 0.000 0.888 50 V N 4.333 124.229 119.914 -0.030 0.000 2.407 50 V HA 0.256 4.381 4.120 0.010 0.000 0.291 50 V C -0.002 176.042 176.094 -0.082 0.000 1.018 50 V CA -0.696 61.571 62.300 -0.056 0.000 0.842 50 V CB 2.060 33.845 31.823 -0.065 0.000 0.996 50 V HN 0.219 nan 8.190 nan 0.000 0.426 51 V N 6.091 125.948 119.914 -0.094 0.000 2.370 51 V HA 0.505 4.630 4.120 0.010 0.000 0.283 51 V C -0.236 175.778 176.094 -0.133 0.000 1.023 51 V CA -0.483 61.754 62.300 -0.106 0.000 0.857 51 V CB 1.619 33.376 31.823 -0.111 0.000 0.985 51 V HN 0.577 nan 8.190 nan 0.000 0.443 52 I N 3.606 124.106 120.570 -0.117 0.000 2.378 52 I HA 0.356 4.532 4.170 0.010 0.000 0.291 52 I C -0.163 175.904 176.117 -0.082 0.000 0.992 52 I CA -0.568 60.662 61.300 -0.116 0.000 1.154 52 I CB 1.674 39.599 38.000 -0.124 0.000 1.315 52 I HN 0.597 nan 8.210 nan 0.000 0.448 53 D N 5.278 125.623 120.400 -0.092 0.000 2.365 53 D HA 0.343 4.989 4.640 0.010 0.000 0.237 53 D C 0.907 177.210 176.300 0.004 0.000 1.190 53 D CA -0.172 53.814 54.000 -0.023 0.000 0.867 53 D CB 1.558 42.347 40.800 -0.018 0.000 1.050 53 D HN 0.635 nan 8.370 nan 0.000 0.491 54 A N 2.993 125.832 122.820 0.031 0.000 2.066 54 A HA -0.112 4.214 4.320 0.010 0.000 0.218 54 A C 2.003 179.613 177.584 0.045 0.000 1.157 54 A CA 1.661 53.717 52.037 0.032 0.000 0.670 54 A CB -0.629 18.413 19.000 0.070 0.000 0.804 54 A HN 0.664 nan 8.150 nan 0.000 0.453 55 T N -4.770 109.821 114.554 0.061 0.000 2.951 55 T HA -0.050 4.306 4.350 0.010 0.000 0.268 55 T C 1.497 176.223 174.700 0.044 0.000 1.073 55 T CA 1.982 64.119 62.100 0.062 0.000 1.134 55 T CB -0.186 68.724 68.868 0.069 0.000 0.884 55 T HN 0.288 nan 8.240 nan 0.000 0.479 56 T N -0.803 113.771 114.554 0.033 0.000 2.975 56 T HA 0.464 4.819 4.350 0.010 0.000 0.261 56 T C 1.321 176.021 174.700 -0.000 0.000 0.984 56 T CA 0.777 62.889 62.100 0.020 0.000 0.911 56 T CB -0.452 68.434 68.868 0.030 0.000 1.127 56 T HN 0.809 nan 8.240 nan 0.000 0.514 57 G N 1.705 110.498 108.800 -0.013 0.000 2.137 57 G HA2 -0.202 3.764 3.960 0.010 0.000 0.237 57 G HA3 -0.202 3.764 3.960 0.010 0.000 0.237 57 G C 0.102 174.974 174.900 -0.047 0.000 1.002 57 G CA 0.410 45.489 45.100 -0.035 0.000 0.702 57 G HN 0.611 nan 8.290 nan 0.000 0.515 58 T N 0.794 115.318 114.554 -0.049 0.000 2.837 58 T HA 0.441 4.797 4.350 0.010 0.000 0.285 58 T C -0.201 174.437 174.700 -0.103 0.000 0.984 58 T CA -0.232 61.830 62.100 -0.063 0.000 1.049 58 T CB 1.698 70.537 68.868 -0.049 0.000 0.947 58 T HN 0.241 nan 8.240 nan 0.000 0.472 59 D N 2.942 123.282 120.400 -0.100 0.000 2.344 59 D HA 0.075 4.721 4.640 0.010 0.000 0.253 59 D C 0.934 177.141 176.300 -0.156 0.000 1.255 59 D CA -0.416 53.513 54.000 -0.119 0.000 0.894 59 D CB 0.589 41.336 40.800 -0.088 0.000 1.067 59 D HN 0.367 nan 8.370 nan 0.000 0.492 60 V N 1.501 121.271 119.914 -0.240 0.000 3.271 60 V HA 0.124 4.250 4.120 0.010 0.000 0.327 60 V C 1.590 177.521 176.094 -0.271 0.000 1.389 60 V CA -0.135 61.942 62.300 -0.371 0.000 1.156 60 V CB -0.195 31.106 31.823 -0.870 0.000 1.103 60 V HN 0.365 nan 8.190 nan 0.000 0.453 61 T N 0.580 115.038 114.554 -0.160 0.000 2.665 61 T HA -0.260 4.095 4.350 0.010 0.000 0.268 61 T C 1.765 176.429 174.700 -0.061 0.000 1.035 61 T CA 2.518 64.558 62.100 -0.099 0.000 1.151 61 T CB -0.288 68.543 68.868 -0.063 0.000 0.862 61 T HN 0.608 nan 8.240 nan 0.000 0.438 62 Q N 0.245 120.015 119.800 -0.050 0.000 2.436 62 Q HA 0.039 4.385 4.340 0.010 0.000 0.209 62 Q C 1.940 177.943 176.000 0.005 0.000 0.965 62 Q CA 0.759 56.554 55.803 -0.014 0.000 0.910 62 Q CB 0.106 28.839 28.738 -0.008 0.000 0.980 62 Q HN 0.412 nan 8.270 nan 0.000 0.491 63 S N -0.538 115.159 115.700 -0.006 0.000 2.512 63 S HA 0.250 4.726 4.470 0.010 0.000 0.216 63 S C 0.322 175.014 174.600 0.154 0.000 1.006 63 S CA -0.218 58.029 58.200 0.078 0.000 0.915 63 S CB 0.826 64.105 63.200 0.131 0.000 0.824 63 S HN 0.281 nan 8.310 nan 0.000 0.497 64 A N 1.824 124.681 122.820 0.062 0.000 2.304 64 A HA 0.540 4.866 4.320 0.010 0.000 0.301 64 A C 0.156 177.785 177.584 0.074 0.000 1.132 64 A CA -0.445 51.660 52.037 0.114 0.000 0.819 64 A CB 0.475 19.477 19.000 0.002 0.000 1.094 64 A HN 0.164 nan 8.150 nan 0.000 0.492 65 E N 1.538 121.786 120.200 0.080 0.000 2.316 65 E HA 0.401 4.757 4.350 0.010 0.000 0.275 65 E C -1.210 175.399 176.600 0.015 0.000 1.029 65 E CA 0.161 56.588 56.400 0.046 0.000 0.871 65 E CB 0.394 30.119 29.700 0.043 0.000 1.022 65 E HN 0.477 nan 8.360 nan 0.000 0.418 66 I N 2.692 123.261 120.570 -0.002 0.000 2.533 66 I HA 0.187 4.363 4.170 0.010 0.000 0.290 66 I C -0.279 175.796 176.117 -0.069 0.000 1.056 66 I CA -0.720 60.539 61.300 -0.069 0.000 1.057 66 I CB 2.096 40.034 38.000 -0.104 0.000 1.240 66 I HN 0.355 nan 8.210 nan 0.000 0.423 67 S N 5.689 121.308 115.700 -0.136 0.000 2.536 67 S HA 0.704 5.179 4.470 0.010 0.000 0.287 67 S C -1.269 173.229 174.600 -0.170 0.000 1.101 67 S CA -0.437 57.732 58.200 -0.052 0.000 0.950 67 S CB 1.017 64.227 63.200 0.016 0.000 1.056 67 S HN 0.318 nan 8.310 nan 0.000 0.481 68 F N 2.952 122.944 119.950 0.070 0.000 2.415 68 F HA 0.334 4.867 4.527 0.010 0.000 0.348 68 F C 1.917 177.768 175.800 0.085 0.000 1.119 68 F CA -0.411 57.647 58.000 0.097 0.000 1.069 68 F CB 1.858 40.942 39.000 0.139 0.000 1.124 68 F HN 0.814 nan 8.300 nan 0.000 0.472 69 S N 1.728 117.563 115.700 0.225 0.000 2.387 69 S HA -0.135 4.341 4.470 0.010 0.000 0.230 69 S C 0.427 175.128 174.600 0.168 0.000 1.035 69 S CA 1.038 59.330 58.200 0.153 0.000 1.014 69 S CB -0.227 63.034 63.200 0.102 0.000 0.836 69 S HN 0.621 nan 8.310 nan 0.000 0.466 70 K N 0.531 121.070 120.400 0.232 0.000 2.513 70 K HA 0.558 4.883 4.320 0.010 0.000 0.251 70 K C 0.006 176.794 176.600 0.314 0.000 0.939 70 K CA -0.060 56.360 56.287 0.221 0.000 0.793 70 K CB 1.929 34.547 32.500 0.197 0.000 1.241 70 K HN 0.415 nan 8.250 nan 0.000 0.431 71 G N 2.130 111.023 108.800 0.155 0.000 2.725 71 G HA2 -0.263 3.703 3.960 0.010 0.000 0.220 71 G HA3 -0.263 3.703 3.960 0.010 0.000 0.220 71 G C -0.321 174.400 174.900 -0.298 0.000 1.357 71 G CA -0.015 45.046 45.100 -0.065 0.000 0.866 71 G HN 0.790 nan 8.290 nan 0.000 0.548 72 N N 0.046 118.368 118.700 -0.630 0.000 2.235 72 N HA 0.481 5.227 4.740 0.010 0.000 0.231 72 N C 1.505 176.328 175.510 -1.146 0.000 1.177 72 N CA 1.110 53.712 53.050 -0.746 0.000 0.874 72 N CB 0.760 39.023 38.487 -0.373 0.000 1.097 72 N HN 2.430 nan 8.380 nan 0.000 0.518 73 G N -0.906 107.119 108.800 -1.291 0.000 2.258 73 G HA2 -0.234 3.731 3.960 0.010 0.000 0.233 73 G HA3 -0.234 3.731 3.960 0.010 0.000 0.233 73 G C -0.165 174.585 174.900 -0.249 0.000 1.006 73 G CA 0.323 45.059 45.100 -0.606 0.000 0.620 73 G HN 0.459 nan 8.290 nan 0.000 0.511 74 T N 1.231 115.455 114.554 -0.550 0.000 2.770 74 T HA 0.634 4.989 4.350 0.010 0.000 0.283 74 T C -1.194 173.147 174.700 -0.598 0.000 0.988 74 T CA -0.180 61.729 62.100 -0.318 0.000 0.957 74 T CB 1.209 69.978 68.868 -0.166 0.000 0.930 74 T HN 0.267 nan 8.240 nan 0.000 0.443 75 Y N 1.546 121.883 120.300 0.062 0.000 2.376 75 Y HA 0.514 5.070 4.550 0.009 0.000 0.340 75 Y C 0.616 176.572 175.900 0.094 0.000 0.965 75 Y CA -1.019 57.123 58.100 0.072 0.000 1.078 75 Y CB 1.553 40.072 38.460 0.098 0.000 1.193 75 Y HN 0.552 nan 8.280 nan 0.000 0.452 76 E N 1.191 121.486 120.200 0.159 0.000 2.266 76 E HA 0.543 4.899 4.350 0.010 0.000 0.268 76 E C -0.202 176.464 176.600 0.110 0.000 0.879 76 E CA -0.946 55.530 56.400 0.127 0.000 0.762 76 E CB 2.388 32.133 29.700 0.075 0.000 1.199 76 E HN 0.828 nan 8.360 nan 0.000 0.422 77 G N -0.138 108.721 108.800 0.098 0.000 2.563 77 G HA2 0.319 4.284 3.960 0.010 0.000 0.283 77 G HA3 0.319 4.284 3.960 0.010 0.000 0.283 77 G C 0.198 175.129 174.900 0.050 0.000 1.309 77 G CA -0.225 44.916 45.100 0.069 0.000 1.022 77 G HN 0.510 nan 8.290 nan 0.000 0.501 78 T N -2.604 111.972 114.554 0.036 0.000 3.487 78 T HA 0.404 4.760 4.350 0.010 0.000 0.287 78 T C -1.298 173.412 174.700 0.017 0.000 1.004 78 T CA -0.464 61.651 62.100 0.025 0.000 0.977 78 T CB 1.351 70.232 68.868 0.022 0.000 1.180 78 T HN 0.380 nan 8.240 nan 0.000 0.490 79 P HA 0.285 nan 4.420 nan 0.000 0.245 79 P C 0.145 177.466 177.300 0.034 0.000 1.199 79 P CA 0.040 63.157 63.100 0.029 0.000 0.807 79 P CB 0.527 32.242 31.700 0.024 0.000 1.002 80 E N 0.455 120.668 120.200 0.023 0.000 2.354 80 E HA 0.294 4.650 4.350 0.010 0.000 0.269 80 E C -0.651 175.961 176.600 0.020 0.000 1.036 80 E CA -0.709 55.701 56.400 0.017 0.000 0.876 80 E CB 0.991 30.693 29.700 0.003 0.000 1.009 80 E HN -0.030 nan 8.360 nan 0.000 0.416 81 L N 2.294 123.527 121.223 0.017 0.000 2.296 81 L HA 0.396 4.742 4.340 0.010 0.000 0.286 81 L C -0.573 176.281 176.870 -0.026 0.000 1.023 81 L CA -0.284 54.562 54.840 0.011 0.000 0.812 81 L CB 1.215 43.289 42.059 0.026 0.000 1.223 81 L HN 0.606 nan 8.230 nan 0.000 0.421 82 A N 3.150 125.953 122.820 -0.029 0.000 2.340 82 A HA 0.486 4.812 4.320 0.010 0.000 0.268 82 A C 0.255 177.787 177.584 -0.086 0.000 1.100 82 A CA -0.201 51.806 52.037 -0.050 0.000 0.803 82 A CB 0.319 19.297 19.000 -0.035 0.000 1.043 82 A HN 0.757 nan 8.150 nan 0.000 0.488 83 S N 0.376 116.014 115.700 -0.102 0.000 2.537 83 S HA 0.275 4.751 4.470 0.010 0.000 0.286 83 S C -0.044 174.484 174.600 -0.121 0.000 1.299 83 S CA 0.289 58.407 58.200 -0.136 0.000 1.067 83 S CB -0.111 63.015 63.200 -0.123 0.000 0.864 83 S HN 0.772 nan 8.310 nan 0.000 0.494 84 E N 2.922 123.029 120.200 -0.155 0.000 2.372 84 E HA 0.375 4.730 4.350 0.010 0.000 0.279 84 E C -1.613 174.898 176.600 -0.149 0.000 0.946 84 E CA -0.650 55.672 56.400 -0.130 0.000 0.769 84 E CB 1.509 31.135 29.700 -0.122 0.000 1.230 84 E HN 0.494 nan 8.360 nan 0.000 0.442 85 S N 3.610 119.250 115.700 -0.101 0.000 2.457 85 S HA 0.461 4.937 4.470 0.010 0.000 0.289 85 S C -0.297 174.266 174.600 -0.061 0.000 1.163 85 S CA -0.667 57.485 58.200 -0.081 0.000 1.078 85 S CB 0.399 63.568 63.200 -0.052 0.000 0.987 85 S HN 0.334 nan 8.310 nan 0.000 0.482 86 I N 3.612 124.149 120.570 -0.054 0.000 2.404 86 I HA 0.403 4.579 4.170 0.010 0.000 0.293 86 I C -0.314 175.831 176.117 0.047 0.000 0.992 86 I CA -0.880 60.423 61.300 0.006 0.000 1.149 86 I CB 1.515 39.517 38.000 0.002 0.000 1.315 86 I HN 0.434 nan 8.210 nan 0.000 0.446 87 N N 5.803 124.540 118.700 0.062 0.000 2.421 87 N HA 0.554 5.300 4.740 0.010 0.000 0.285 87 N C -0.720 174.809 175.510 0.032 0.000 1.027 87 N CA -0.363 52.712 53.050 0.043 0.000 0.918 87 N CB 1.823 40.328 38.487 0.029 0.000 1.152 87 N HN 0.348 nan 8.380 nan 0.000 0.485 88 I N 1.440 122.000 120.570 -0.016 0.000 2.378 88 I HA 0.286 4.462 4.170 0.010 0.000 0.291 88 I C 0.353 176.411 176.117 -0.098 0.000 0.992 88 I CA -0.503 60.718 61.300 -0.133 0.000 1.154 88 I CB 1.088 38.963 38.000 -0.207 0.000 1.315 88 I HN 0.364 nan 8.210 nan 0.000 0.448 89 N N 4.605 123.239 118.700 -0.109 0.000 2.417 89 N HA 0.829 5.575 4.740 0.010 0.000 0.300 89 N C -1.419 174.046 175.510 -0.074 0.000 1.102 89 N CA -0.344 52.668 53.050 -0.062 0.000 0.886 89 N CB 2.078 40.545 38.487 -0.034 0.000 1.203 89 N HN 0.703 nan 8.380 nan 0.000 0.496 90 A N 2.350 125.147 122.820 -0.037 0.000 2.498 90 A HA 0.628 4.954 4.320 0.010 0.000 0.298 90 A C -1.210 176.386 177.584 0.020 0.000 1.075 90 A CA -0.676 51.349 52.037 -0.020 0.000 0.714 90 A CB 1.501 20.484 19.000 -0.029 0.000 1.299 90 A HN 0.676 nan 8.150 nan 0.000 0.407 91 K N 0.478 120.907 120.400 0.049 0.000 2.482 91 K HA 0.549 4.874 4.320 0.010 0.000 0.251 91 K C -2.234 174.459 176.600 0.155 0.000 0.936 91 K CA -0.451 55.880 56.287 0.073 0.000 0.791 91 K CB 2.490 35.014 32.500 0.040 0.000 1.213 91 K HN 0.694 nan 8.250 nan 0.000 0.428 92 Y N 1.701 121.997 120.300 -0.006 0.000 2.348 92 Y HA 0.114 4.670 4.550 0.010 0.000 0.321 92 Y C -0.957 174.941 175.900 -0.002 0.000 1.163 92 Y CA -0.686 57.411 58.100 -0.004 0.000 1.070 92 Y CB 1.197 39.654 38.460 -0.005 0.000 1.250 92 Y HN 0.678 nan 8.280 nan 0.000 0.425 93 K N 4.461 124.587 120.400 -0.458 0.000 3.071 93 K HA -0.177 4.148 4.320 0.010 0.000 0.262 93 K C 0.480 176.996 176.600 -0.140 0.000 0.977 93 K CA 1.203 57.276 56.287 -0.358 0.000 0.721 93 K CB -1.538 30.671 32.500 -0.485 0.000 1.293 93 K HN 1.532 nan 8.250 nan 0.000 0.475 97 G N -0.182 108.634 108.800 0.027 0.000 2.677 97 G HA2 0.744 4.710 3.960 0.010 0.000 0.291 97 G HA3 0.744 4.710 3.960 0.010 0.000 0.291 97 G C -1.445 173.470 174.900 0.024 0.000 1.435 97 G CA -0.257 44.868 45.100 0.042 0.000 0.826 97 G HN 1.252 nan 8.290 nan 0.000 0.491 98 S N -1.259 114.466 115.700 0.042 0.000 2.556 98 S HA 0.910 5.386 4.470 0.010 0.000 0.271 98 S C -0.668 173.977 174.600 0.074 0.000 1.135 98 S CA 0.290 58.508 58.200 0.031 0.000 0.858 98 S CB 1.642 64.846 63.200 0.006 0.000 1.114 98 S HN 2.164 nan 8.310 nan 0.000 0.468 99 A N 1.892 124.749 122.820 0.062 0.000 2.572 99 A HA 0.859 5.185 4.320 0.010 0.000 0.295 99 A C -0.544 177.083 177.584 0.071 0.000 1.072 99 A CA -0.505 51.592 52.037 0.100 0.000 0.691 99 A CB 1.560 20.635 19.000 0.125 0.000 1.291 99 A HN 1.484 nan 8.150 nan 0.000 0.404 100 S N -0.191 115.556 115.700 0.078 0.000 2.578 100 S HA 0.813 5.289 4.470 0.010 0.000 0.301 100 S C -0.809 173.826 174.600 0.058 0.000 1.091 100 S CA -0.663 57.568 58.200 0.052 0.000 1.032 100 S CB 1.565 64.782 63.200 0.029 0.000 1.064 100 S HN 2.024 nan 8.310 nan 0.000 0.508 101 V N 1.521 121.460 119.914 0.042 0.000 2.760 101 V HA 0.623 4.748 4.120 0.010 0.000 0.309 101 V C -0.842 175.236 176.094 -0.026 0.000 1.077 101 V CA -0.255 62.069 62.300 0.041 0.000 0.910 101 V CB 2.228 34.110 31.823 0.098 0.000 1.008 101 V HN 1.098 nan 8.190 nan 0.000 0.424 102 T N 8.116 122.637 114.554 -0.056 0.000 2.738 102 T HA 0.512 4.868 4.350 0.010 0.000 0.298 102 T C 0.097 174.653 174.700 -0.240 0.000 0.962 102 T CA 0.039 62.061 62.100 -0.129 0.000 0.972 102 T CB 0.251 69.052 68.868 -0.111 0.000 0.928 102 T HN 0.536 nan 8.240 nan 0.000 0.474 103 I N 7.415 127.776 120.570 -0.348 0.000 2.598 103 I HA 0.151 4.327 4.170 0.010 0.000 0.284 103 I C -1.559 174.240 176.117 -0.531 0.000 1.140 103 I CA -1.823 59.078 61.300 -0.665 0.000 1.420 103 I CB 0.521 38.194 38.000 -0.546 0.000 1.387 103 I HN 0.336 nan 8.210 nan 0.000 0.553 104 P HA 0.118 nan 4.420 nan 0.000 0.274 104 P C -0.788 176.351 177.300 -0.268 0.000 1.237 104 P CA -0.506 62.381 63.100 -0.356 0.000 0.793 104 P CB 0.784 32.304 31.700 -0.300 0.000 0.977 105 A N 3.122 125.842 122.820 -0.166 0.000 2.492 105 A HA 0.403 4.729 4.320 0.010 0.000 0.254 105 A C 0.030 177.560 177.584 -0.090 0.000 1.091 105 A CA 0.007 51.976 52.037 -0.113 0.000 0.768 105 A CB -0.781 18.168 19.000 -0.086 0.000 1.028 105 A HN 0.509 nan 8.150 nan 0.000 0.498 106 L N 3.224 124.411 121.223 -0.061 0.000 2.408 106 L HA 0.434 4.780 4.340 0.010 0.000 0.268 106 L C -0.131 176.735 176.870 -0.006 0.000 0.986 106 L CA -1.111 53.714 54.840 -0.025 0.000 0.820 106 L CB 2.074 44.138 42.059 0.009 0.000 1.303 106 L HN 0.616 nan 8.230 nan 0.000 0.411 107 K N 1.331 121.729 120.400 -0.004 0.000 2.109 107 K HA 0.552 4.877 4.320 0.010 0.000 0.243 107 K C -0.058 176.557 176.600 0.025 0.000 1.006 107 K CA -0.638 55.650 56.287 0.002 0.000 0.917 107 K CB 1.191 33.684 32.500 -0.013 0.000 1.081 107 K HN 0.668 nan 8.250 nan 0.000 0.468 108 A N 0.246 123.081 122.820 0.025 0.000 2.598 108 A HA 0.292 4.618 4.320 0.010 0.000 0.239 108 A C 1.310 178.926 177.584 0.053 0.000 1.032 108 A CA 1.329 53.388 52.037 0.037 0.000 0.760 108 A CB -1.137 17.878 19.000 0.024 0.000 0.946 108 A HN 0.914 nan 8.150 nan 0.000 0.512 109 G N 1.318 110.163 108.800 0.076 0.000 2.245 109 G HA2 -0.270 3.696 3.960 0.010 0.000 0.264 109 G HA3 -0.270 3.696 3.960 0.010 0.000 0.264 109 G C 0.326 175.306 174.900 0.133 0.000 0.985 109 G CA 0.700 45.862 45.100 0.103 0.000 0.625 109 G HN 1.011 nan 8.290 nan 0.000 0.536 110 Q N -0.612 119.259 119.800 0.118 0.000 2.352 110 Q HA 0.570 4.916 4.340 0.010 0.000 0.260 110 Q C -0.753 175.376 176.000 0.216 0.000 0.976 110 Q CA -0.080 55.801 55.803 0.129 0.000 0.881 110 Q CB 1.050 29.832 28.738 0.073 0.000 1.235 110 Q HN 0.422 nan 8.270 nan 0.000 0.419 111 F N 0.559 120.544 119.950 0.059 0.000 2.539 111 F HA 0.674 5.207 4.527 0.010 0.000 0.318 111 F C -0.561 175.285 175.800 0.077 0.000 1.135 111 F CA -0.371 57.672 58.000 0.072 0.000 0.915 111 F CB 1.667 40.688 39.000 0.035 0.000 1.176 111 F HN 0.500 nan 8.300 nan 0.000 0.440 112 G N 2.682 110.932 108.800 -0.917 0.000 2.672 112 G HA2 0.854 4.820 3.960 0.010 0.000 0.292 112 G HA3 0.854 4.820 3.960 0.010 0.000 0.292 112 G C -2.240 171.845 174.900 -1.358 0.000 1.375 112 G CA -0.553 44.120 45.100 -0.711 0.000 0.890 112 G HN 1.142 nan 8.290 nan 0.000 0.476 113 A N 0.239 122.477 122.820 -0.970 0.000 2.594 113 A HA 0.900 5.226 4.320 0.010 0.000 0.295 113 A C -0.993 176.303 177.584 -0.479 0.000 1.071 113 A CA -0.692 50.797 52.037 -0.913 0.000 0.685 113 A CB 2.231 21.006 19.000 -0.375 0.000 1.285 113 A HN 0.735 nan 8.150 nan 0.000 0.405 114 K N 0.915 121.132 120.400 -0.306 0.000 2.542 114 K HA 0.392 4.718 4.320 0.010 0.000 0.259 114 K C -1.142 175.485 176.600 0.046 0.000 0.932 114 K CA -0.370 55.924 56.287 0.012 0.000 0.820 114 K CB 2.023 34.660 32.500 0.228 0.000 1.345 114 K HN 0.853 nan 8.250 nan 0.000 0.432 115 E N 1.310 121.549 120.200 0.065 0.000 2.313 115 E HA 0.298 4.654 4.350 0.010 0.000 0.272 115 E C -1.229 175.424 176.600 0.088 0.000 1.038 115 E CA -0.684 55.756 56.400 0.067 0.000 0.863 115 E CB 2.244 31.971 29.700 0.044 0.000 1.060 115 E HN 0.171 nan 8.360 nan 0.000 0.402 116 V N 2.458 122.419 119.914 0.077 0.000 2.638 116 V HA 0.262 4.388 4.120 0.010 0.000 0.306 116 V C -0.868 175.242 176.094 0.028 0.000 1.052 116 V CA -0.373 61.977 62.300 0.083 0.000 0.885 116 V CB 2.235 34.121 31.823 0.104 0.000 0.999 116 V HN 0.663 nan 8.190 nan 0.000 0.424 117 T N 8.126 122.683 114.554 0.005 0.000 2.771 117 T HA 0.601 4.957 4.350 0.010 0.000 0.291 117 T C -0.328 174.357 174.700 -0.024 0.000 0.954 117 T CA 0.174 62.213 62.100 -0.103 0.000 1.045 117 T CB 0.610 69.252 68.868 -0.376 0.000 0.917 117 T HN 0.480 nan 8.240 nan 0.000 0.484 118 I N 4.585 125.131 120.570 -0.039 0.000 2.355 118 I HA 0.325 4.501 4.170 0.010 0.000 0.288 118 I C -0.191 175.921 176.117 -0.007 0.000 0.999 118 I CA -0.607 60.694 61.300 0.002 0.000 1.163 118 I CB 1.105 39.095 38.000 -0.015 0.000 1.316 118 I HN 0.388 nan 8.210 nan 0.000 0.454 119 I N 7.170 127.771 120.570 0.052 0.000 2.342 119 I HA 0.319 4.494 4.170 0.010 0.000 0.291 119 I C -0.093 176.076 176.117 0.087 0.000 1.010 119 I CA -0.337 61.000 61.300 0.063 0.000 1.308 119 I CB 0.776 38.856 38.000 0.134 0.000 1.400 119 I HN 0.389 nan 8.210 nan 0.000 0.488 120 L N 5.558 126.820 121.223 0.065 0.000 2.322 120 L HA 0.556 4.902 4.340 0.010 0.000 0.281 120 L C 0.087 177.021 176.870 0.106 0.000 1.014 120 L CA -0.271 54.621 54.840 0.088 0.000 0.815 120 L CB 1.823 43.933 42.059 0.085 0.000 1.247 120 L HN 0.648 nan 8.230 nan 0.000 0.421 121 S N 1.108 116.881 115.700 0.122 0.000 2.535 121 S HA 0.299 4.775 4.470 0.010 0.000 0.272 121 S C 0.106 174.752 174.600 0.075 0.000 1.149 121 S CA -0.623 57.652 58.200 0.126 0.000 0.888 121 S CB 1.642 64.969 63.200 0.212 0.000 1.110 121 S HN 0.702 nan 8.310 nan 0.000 0.463 122 E N 2.779 122.998 120.200 0.031 0.000 2.107 122 E HA 0.029 4.385 4.350 0.010 0.000 0.191 122 E C 1.222 177.766 176.600 -0.094 0.000 0.982 122 E CA 1.179 57.568 56.400 -0.019 0.000 0.809 122 E CB 0.006 29.690 29.700 -0.027 0.000 0.756 122 E HN 0.585 nan 8.360 nan 0.000 0.459 123 N N -0.726 117.843 118.700 -0.218 0.000 2.356 123 N HA 0.124 4.870 4.740 0.010 0.000 0.178 123 N C -0.475 174.534 175.510 -0.835 0.000 1.075 123 N CA 0.432 53.130 53.050 -0.587 0.000 0.889 123 N CB 0.597 38.541 38.487 -0.905 0.000 0.999 123 N HN 0.060 nan 8.380 nan 0.000 0.464 124 F N 0.051 120.057 119.950 0.093 0.000 2.629 124 F HA 0.489 5.022 4.527 0.010 0.000 0.316 124 F C -0.560 175.373 175.800 0.222 0.000 1.081 124 F CA -1.483 56.575 58.000 0.097 0.000 0.954 124 F CB 1.108 40.105 39.000 -0.006 0.000 1.337 124 F HN -0.216 nan 8.300 nan 0.000 0.474 125 F N 0.034 120.138 119.950 0.257 0.000 2.603 125 F HA 0.945 5.478 4.527 0.010 0.000 0.317 125 F C -0.982 174.924 175.800 0.177 0.000 1.066 125 F CA -2.005 56.101 58.000 0.177 0.000 0.941 125 F CB 1.047 40.117 39.000 0.117 0.000 1.291 125 F HN 0.607 nan 8.300 nan 0.000 0.472 126 A N 2.263 125.241 122.820 0.263 0.000 2.260 126 A HA 0.569 4.895 4.320 0.010 0.000 0.314 126 A C -0.795 176.948 177.584 0.264 0.000 1.257 126 A CA -0.563 51.584 52.037 0.185 0.000 0.871 126 A CB 0.804 19.950 19.000 0.242 0.000 1.166 126 A HN 0.884 nan 8.150 nan 0.000 0.522 127 Q N 2.152 122.041 119.800 0.149 0.000 2.333 127 Q HA 0.321 4.667 4.340 0.010 0.000 0.265 127 Q C -0.586 175.453 176.000 0.064 0.000 0.989 127 Q CA -0.383 55.525 55.803 0.176 0.000 0.842 127 Q CB 1.094 29.908 28.738 0.126 0.000 1.262 127 Q HN 0.797 nan 8.270 nan 0.000 0.451 128 E N 3.075 123.277 120.200 0.003 0.000 2.217 128 E HA -0.020 4.335 4.350 0.010 0.000 0.279 128 E C -0.004 176.425 176.600 -0.285 0.000 1.068 128 E CA -0.027 56.126 56.400 -0.412 0.000 0.882 128 E CB 0.739 30.203 29.700 -0.393 0.000 1.039 128 E HN 0.628 nan 8.360 nan 0.000 0.418 129 E N 1.903 121.896 120.200 -0.344 0.000 2.251 129 E HA 0.031 4.387 4.350 0.010 0.000 0.194 129 E C 0.107 176.587 176.600 -0.200 0.000 0.964 129 E CA 0.444 56.716 56.400 -0.213 0.000 0.868 129 E CB 0.580 30.163 29.700 -0.194 0.000 0.828 129 E HN 0.487 nan 8.360 nan 0.000 0.481 130 S N -1.072 114.470 115.700 -0.264 0.000 2.552 130 S HA 0.574 5.050 4.470 0.010 0.000 0.272 130 S C -0.845 173.615 174.600 -0.232 0.000 1.150 130 S CA -0.783 57.297 58.200 -0.201 0.000 0.849 130 S CB 2.226 65.332 63.200 -0.157 0.000 1.113 130 S HN -0.096 nan 8.310 nan 0.000 0.458 131 S N 0.710 116.310 115.700 -0.167 0.000 2.566 131 S HA 0.694 5.170 4.470 0.010 0.000 0.273 131 S C -1.791 172.745 174.600 -0.106 0.000 1.157 131 S CA -0.568 57.542 58.200 -0.150 0.000 0.938 131 S CB 1.129 64.243 63.200 -0.143 0.000 1.087 131 S HN 0.967 nan 8.310 nan 0.000 0.474 132 N N 1.779 120.423 118.700 -0.093 0.000 2.371 132 N HA 0.553 5.299 4.740 0.010 0.000 0.291 132 N C -1.519 173.951 175.510 -0.066 0.000 1.053 132 N CA -0.304 52.702 53.050 -0.073 0.000 0.870 132 N CB 1.896 40.344 38.487 -0.066 0.000 1.503 132 N HN 0.376 nan 8.380 nan 0.000 0.485 133 S N 1.946 117.612 115.700 -0.056 0.000 2.509 133 S HA 0.523 4.999 4.470 0.010 0.000 0.297 133 S C -1.010 173.570 174.600 -0.034 0.000 1.118 133 S CA -0.791 57.381 58.200 -0.047 0.000 1.074 133 S CB 1.341 64.517 63.200 -0.040 0.000 1.038 133 S HN 0.654 nan 8.310 nan 0.000 0.498 134 Q N 1.355 121.142 119.800 -0.022 0.000 2.416 134 Q HA 0.607 4.953 4.340 0.010 0.000 0.281 134 Q C -1.499 174.514 176.000 0.022 0.000 1.067 134 Q CA -0.907 54.892 55.803 -0.005 0.000 0.809 134 Q CB 0.985 29.720 28.738 -0.004 0.000 1.418 134 Q HN 0.575 nan 8.270 nan 0.000 0.411 135 I N 2.435 123.021 120.570 0.026 0.000 2.452 135 I HA 0.006 4.182 4.170 0.010 0.000 0.287 135 I C 1.227 177.389 176.117 0.075 0.000 1.079 135 I CA 0.179 61.511 61.300 0.052 0.000 1.387 135 I CB 0.879 38.894 38.000 0.025 0.000 1.404 135 I HN 0.906 nan 8.210 nan 0.000 0.522 136 E N 3.744 124.023 120.200 0.131 0.000 2.102 136 E HA 0.014 4.370 4.350 0.010 0.000 0.190 136 E C -0.161 176.521 176.600 0.136 0.000 0.971 136 E CA 0.826 57.319 56.400 0.156 0.000 0.821 136 E CB 0.535 30.386 29.700 0.251 0.000 0.777 136 E HN 0.665 nan 8.360 nan 0.000 0.460 137 T N -0.019 114.617 114.554 0.135 0.000 2.952 137 T HA 0.334 4.690 4.350 0.010 0.000 0.305 137 T C -1.140 173.539 174.700 -0.034 0.000 1.064 137 T CA -0.700 61.428 62.100 0.048 0.000 1.008 137 T CB 1.975 70.873 68.868 0.050 0.000 1.078 137 T HN -0.152 nan 8.240 nan 0.000 0.459 138 T N 3.728 118.267 114.554 -0.024 0.000 2.792 138 T HA 0.520 4.875 4.350 0.010 0.000 0.280 138 T C -0.529 174.163 174.700 -0.014 0.000 0.990 138 T CA -0.870 61.232 62.100 0.003 0.000 0.960 138 T CB 0.984 69.894 68.868 0.071 0.000 0.939 138 T HN 0.373 nan 8.240 nan 0.000 0.439 139 K N 2.205 122.579 120.400 -0.043 0.000 2.259 139 K HA 0.478 4.804 4.320 0.010 0.000 0.252 139 K C -0.837 175.736 176.600 -0.045 0.000 0.936 139 K CA -0.942 55.307 56.287 -0.063 0.000 0.810 139 K CB 2.144 34.563 32.500 -0.136 0.000 1.143 139 K HN 0.683 nan 8.250 nan 0.000 0.427 140 H N 0.965 119.857 119.070 -0.297 0.000 2.877 140 H HA 0.154 4.716 4.556 0.009 0.000 0.347 140 H C -0.628 174.412 175.328 -0.480 0.000 1.042 140 H CA -0.582 55.104 56.048 -0.604 0.000 1.276 140 H CB 1.642 30.934 29.762 -0.783 0.000 1.681 140 H HN 0.828 nan 8.280 nan 0.000 0.521 141 S N 3.109 118.412 115.700 -0.660 0.000 2.608 141 S HA 0.315 4.790 4.470 0.010 0.000 0.261 141 S C 0.974 174.981 174.600 -0.990 0.000 1.314 141 S CA -0.176 57.656 58.200 -0.614 0.000 0.992 141 S CB 1.236 64.196 63.200 -0.400 0.000 0.935 141 S HN 0.713 nan 8.310 nan 0.000 0.564 142 G N -0.450 107.970 108.800 -0.633 0.000 2.683 142 G HA2 0.457 4.423 3.960 0.010 0.000 0.260 142 G HA3 0.457 4.423 3.960 0.010 0.000 0.260 142 G C -0.933 173.601 174.900 -0.610 0.000 1.238 142 G CA -0.800 43.920 45.100 -0.633 0.000 0.934 142 G HN 0.552 nan 8.290 nan 0.000 0.534 143 F N -0.702 119.169 119.950 -0.132 0.000 2.436 143 F HA 0.449 4.982 4.527 0.010 0.000 0.340 143 F C 0.689 176.510 175.800 0.035 0.000 1.113 143 F CA -0.575 57.397 58.000 -0.047 0.000 1.022 143 F CB 2.117 41.104 39.000 -0.020 0.000 1.128 143 F HN 0.090 nan 8.300 nan 0.000 0.466 144 K N 2.583 123.168 120.400 0.308 0.000 2.263 144 K HA 0.286 4.612 4.320 0.010 0.000 0.272 144 K C -0.677 176.063 176.600 0.234 0.000 1.033 144 K CA -0.740 55.698 56.287 0.253 0.000 0.884 144 K CB 0.590 33.259 32.500 0.283 0.000 1.107 144 K HN 0.480 nan 8.250 nan 0.000 0.460 145 N N 2.281 121.068 118.700 0.145 0.000 2.472 145 N HA 0.052 4.797 4.740 0.010 0.000 0.277 145 N C -0.731 174.818 175.510 0.066 0.000 1.081 145 N CA -0.206 52.891 53.050 0.077 0.000 0.973 145 N CB 0.867 39.361 38.487 0.013 0.000 1.105 145 N HN 0.424 nan 8.380 nan 0.000 0.470 146 N N 0.774 119.498 118.700 0.041 0.000 2.816 146 N HA 0.087 4.833 4.740 0.010 0.000 0.236 146 N C 0.425 175.885 175.510 -0.083 0.000 1.076 146 N CA -0.404 52.664 53.050 0.030 0.000 0.902 146 N CB 0.264 38.785 38.487 0.057 0.000 1.149 146 N HN 0.447 nan 8.380 nan 0.000 0.506 147 T N -1.208 113.283 114.554 -0.106 0.000 3.160 147 T HA 0.006 4.362 4.350 0.010 0.000 0.257 147 T C 1.038 175.694 174.700 -0.073 0.000 1.147 147 T CA 0.018 62.013 62.100 -0.174 0.000 1.064 147 T CB -0.315 68.494 68.868 -0.098 0.000 0.949 147 T HN 0.374 nan 8.240 nan 0.000 0.526 148 S N 0.380 116.011 115.700 -0.115 0.000 2.655 148 S HA 0.215 4.690 4.470 0.010 0.000 0.265 148 S C 0.503 174.823 174.600 -0.466 0.000 1.240 148 S CA -0.643 57.492 58.200 -0.109 0.000 0.986 148 S CB 0.890 64.129 63.200 0.066 0.000 0.985 148 S HN 0.145 nan 8.310 nan 0.000 0.562 149 D N 0.059 120.268 120.400 -0.317 0.000 2.336 149 D HA 0.212 4.858 4.640 0.010 0.000 0.228 149 D C -1.139 174.695 176.300 -0.776 0.000 1.120 149 D CA 0.206 53.814 54.000 -0.652 0.000 0.839 149 D CB -0.077 40.223 40.800 -0.832 0.000 0.932 149 D HN 0.511 nan 8.370 nan 0.000 0.509 150 Y N 0.414 120.640 120.300 -0.123 0.000 2.391 150 Y HA 0.275 4.829 4.550 0.007 0.000 0.341 150 Y C 0.356 176.298 175.900 0.070 0.000 0.965 150 Y CA -1.478 56.614 58.100 -0.012 0.000 1.067 150 Y CB 0.856 39.298 38.460 -0.029 0.000 1.199 150 Y HN -0.069 nan 8.280 nan 0.000 0.450 151 W N 4.218 125.562 121.300 0.075 0.000 2.332 151 W HA 0.677 5.343 4.660 0.009 0.000 0.351 151 W C -1.653 174.889 176.519 0.038 0.000 1.195 151 W CA -1.254 56.036 57.345 -0.092 0.000 1.334 151 W CB 0.479 29.794 29.460 -0.242 0.000 1.206 151 W HN 0.703 nan 8.180 nan 0.000 0.637 152 Y N -1.109 119.195 120.300 0.008 0.000 2.689 152 Y HA 0.542 5.097 4.550 0.009 0.000 0.333 152 Y C -2.054 173.813 175.900 -0.055 0.000 1.208 152 Y CA -2.398 55.598 58.100 -0.173 0.000 1.055 152 Y CB 0.371 38.788 38.460 -0.072 0.000 1.304 152 Y HN 0.347 nan 8.280 nan 0.000 0.455 153 Y N 2.231 122.731 120.300 0.334 0.000 2.310 153 Y HA 0.620 5.176 4.550 0.010 0.000 0.326 153 Y C 0.068 176.098 175.900 0.217 0.000 1.151 153 Y CA -0.858 57.377 58.100 0.225 0.000 1.195 153 Y CB 1.336 39.942 38.460 0.243 0.000 1.210 153 Y HN 0.719 nan 8.280 nan 0.000 0.483 154 I N 0.579 121.302 120.570 0.255 0.000 3.002 154 I HA 0.435 4.611 4.170 0.010 0.000 0.310 154 I C -0.645 175.570 176.117 0.163 0.000 1.087 154 I CA -0.572 60.834 61.300 0.177 0.000 1.017 154 I CB 2.064 40.078 38.000 0.024 0.000 1.226 154 I HN 0.494 nan 8.210 nan 0.000 0.443 155 T N 4.328 118.964 114.554 0.137 0.000 2.799 155 T HA 0.479 4.834 4.350 0.010 0.000 0.286 155 T C -0.818 173.965 174.700 0.138 0.000 0.973 155 T CA -0.309 61.861 62.100 0.117 0.000 1.035 155 T CB 1.179 70.097 68.868 0.084 0.000 0.932 155 T HN 0.243 nan 8.240 nan 0.000 0.469 156 V N 3.423 123.426 119.914 0.148 0.000 2.409 156 V HA 0.402 4.527 4.120 0.010 0.000 0.290 156 V C 0.316 176.518 176.094 0.180 0.000 1.017 156 V CA -0.772 61.634 62.300 0.176 0.000 0.841 156 V CB 1.665 33.613 31.823 0.208 0.000 1.003 156 V HN 0.919 nan 8.190 nan 0.000 0.426 157 T N 5.744 120.389 114.554 0.151 0.000 2.767 157 T HA 0.665 5.021 4.350 0.010 0.000 0.284 157 T C -0.937 173.877 174.700 0.190 0.000 0.973 157 T CA -0.218 61.959 62.100 0.128 0.000 0.996 157 T CB 0.258 69.164 68.868 0.064 0.000 0.927 157 T HN 0.691 nan 8.240 nan 0.000 0.456 158 Y N 1.171 121.513 120.300 0.070 0.000 2.512 158 Y HA 0.672 5.227 4.550 0.010 0.000 0.348 158 Y C -0.482 175.481 175.900 0.106 0.000 0.990 158 Y CA -1.101 57.055 58.100 0.094 0.000 1.033 158 Y CB 0.945 39.477 38.460 0.119 0.000 1.259 158 Y HN 0.389 nan 8.280 nan 0.000 0.461 159 T N 4.334 119.000 114.554 0.186 0.000 2.739 159 T HA 0.166 4.522 4.350 0.010 0.000 0.298 159 T C -0.318 174.521 174.700 0.231 0.000 0.929 159 T CA -0.611 61.558 62.100 0.115 0.000 1.014 159 T CB 0.043 69.016 68.868 0.174 0.000 0.914 159 T HN 0.568 nan 8.240 nan 0.000 0.509 160 K N 3.753 124.148 120.400 -0.007 0.000 2.363 160 K HA 0.094 4.420 4.320 0.010 0.000 0.289 160 K C 0.175 176.769 176.600 -0.011 0.000 1.063 160 K CA -0.206 56.147 56.287 0.109 0.000 0.967 160 K CB 0.356 32.842 32.500 -0.023 0.000 0.987 160 K HN 0.451 nan 8.250 nan 0.000 0.473 161 K N 4.089 124.405 120.400 -0.139 0.000 2.248 161 K HA 0.073 4.399 4.320 0.010 0.000 0.281 161 K C -0.972 175.566 176.600 -0.104 0.000 1.054 161 K CA -0.297 55.797 56.287 -0.321 0.000 0.903 161 K CB 0.951 32.918 32.500 -0.889 0.000 1.077 161 K HN 0.630 nan 8.250 nan 0.000 0.474 162 E N 2.613 122.783 120.200 -0.049 0.000 2.413 162 E HA 0.661 5.017 4.350 0.010 0.000 0.277 162 E C -0.918 175.715 176.600 0.056 0.000 0.958 162 E CA -0.302 56.126 56.400 0.047 0.000 0.779 162 E CB 1.836 31.563 29.700 0.045 0.000 1.278 162 E HN 0.743 nan 8.360 nan 0.000 0.456 163 G N 0.802 109.676 108.800 0.125 0.000 2.293 163 G HA2 0.355 4.321 3.960 0.010 0.000 0.282 163 G HA3 0.355 4.321 3.960 0.010 0.000 0.282 163 G C -1.172 173.860 174.900 0.220 0.000 1.299 163 G CA -0.280 44.893 45.100 0.122 0.000 1.018 163 G HN 0.929 nan 8.290 nan 0.000 0.478 164 S N -0.545 115.274 115.700 0.198 0.000 2.548 164 S HA 0.639 5.114 4.470 0.010 0.000 0.278 164 S C -1.408 173.306 174.600 0.190 0.000 1.150 164 S CA 0.451 58.779 58.200 0.213 0.000 0.907 164 S CB 1.380 64.681 63.200 0.170 0.000 1.108 164 S HN 1.349 nan 8.310 nan 0.000 0.459 165 E N 2.065 122.393 120.200 0.213 0.000 2.292 165 E HA 0.617 4.973 4.350 0.010 0.000 0.272 165 E C -1.327 175.377 176.600 0.173 0.000 0.881 165 E CA -1.117 55.385 56.400 0.171 0.000 0.754 165 E CB 1.638 31.439 29.700 0.168 0.000 1.201 165 E HN 0.288 nan 8.360 nan 0.000 0.425 166 V N 4.430 124.436 119.914 0.153 0.000 2.455 166 V HA 0.086 4.212 4.120 0.010 0.000 0.273 166 V C 1.056 177.226 176.094 0.127 0.000 1.045 166 V CA -0.102 62.298 62.300 0.168 0.000 0.976 166 V CB 0.349 32.253 31.823 0.135 0.000 0.993 166 V HN 0.823 nan 8.190 nan 0.000 0.475 167 I N 1.674 122.319 120.570 0.125 0.000 3.968 167 I HA 0.467 4.643 4.170 0.010 0.000 0.328 167 I C 0.615 176.780 176.117 0.081 0.000 1.290 167 I CA 0.295 61.650 61.300 0.092 0.000 1.163 167 I CB 0.179 38.228 38.000 0.081 0.000 1.024 167 I HN 0.512 nan 8.210 nan 0.000 0.413 168 K N 1.721 122.183 120.400 0.103 0.000 2.557 168 K HA 0.397 4.723 4.320 0.010 0.000 0.261 168 K C -1.836 174.846 176.600 0.138 0.000 0.932 168 K CA -0.646 55.696 56.287 0.092 0.000 0.829 168 K CB 1.751 34.290 32.500 0.065 0.000 1.358 168 K HN 0.091 nan 8.250 nan 0.000 0.430 169 N N 2.382 121.149 118.700 0.112 0.000 2.549 169 N HA 0.102 4.848 4.740 0.010 0.000 0.290 169 N C -0.887 174.685 175.510 0.105 0.000 1.122 169 N CA -0.561 52.569 53.050 0.134 0.000 0.885 169 N CB 1.594 40.133 38.487 0.087 0.000 1.455 169 N HN 0.713 nan 8.380 nan 0.000 0.521 170 D N 2.134 122.610 120.400 0.126 0.000 2.339 170 D HA -0.040 4.605 4.640 0.010 0.000 0.217 170 D C -0.212 176.153 176.300 0.108 0.000 1.050 170 D CA 0.024 54.079 54.000 0.091 0.000 0.856 170 D CB -0.327 40.518 40.800 0.075 0.000 0.922 170 D HN 0.445 nan 8.370 nan 0.000 0.518 171 Y N 1.734 122.031 120.300 -0.004 0.000 2.436 171 Y HA 0.245 4.800 4.550 0.010 0.000 0.336 171 Y C 0.623 176.503 175.900 -0.033 0.000 1.049 171 Y CA -0.208 57.873 58.100 -0.032 0.000 1.294 171 Y CB 0.973 39.392 38.460 -0.067 0.000 1.179 171 Y HN -0.165 nan 8.280 nan 0.000 0.520 172 E N 3.988 123.819 120.200 -0.615 0.000 2.548 172 E HA 0.203 4.559 4.350 0.010 0.000 0.206 172 E C 0.643 176.840 176.600 -0.670 0.000 1.005 172 E CA 0.120 56.222 56.400 -0.497 0.000 0.951 172 E CB 0.638 30.195 29.700 -0.238 0.000 1.035 172 E HN 0.855 nan 8.360 nan 0.000 0.470 173 G N 0.463 108.423 108.800 -1.399 0.000 2.532 173 G HA2 0.191 4.156 3.960 0.010 0.000 0.291 173 G HA3 0.191 4.156 3.960 0.010 0.000 0.291 173 G C -0.230 174.462 174.900 -0.346 0.000 1.349 173 G CA -0.247 44.412 45.100 -0.736 0.000 1.038 173 G HN -0.097 nan 8.290 nan 0.000 0.518 174 D N -1.454 118.938 120.400 -0.013 0.000 2.599 174 D HA 0.111 4.757 4.640 0.010 0.000 0.249 174 D C -0.405 175.975 176.300 0.133 0.000 1.313 174 D CA -0.416 53.621 54.000 0.063 0.000 0.815 174 D CB 0.203 41.010 40.800 0.012 0.000 1.077 174 D HN 0.196 nan 8.370 nan 0.000 0.492 175 D N 0.105 120.644 120.400 0.232 0.000 2.358 175 D HA -0.043 4.603 4.640 0.010 0.000 0.258 175 D C 1.464 177.819 176.300 0.091 0.000 1.223 175 D CA 0.232 54.324 54.000 0.153 0.000 0.886 175 D CB 1.158 42.047 40.800 0.147 0.000 1.120 175 D HN 0.096 nan 8.370 nan 0.000 0.482 176 S N 3.008 118.747 115.700 0.065 0.000 2.399 176 S HA -0.200 4.275 4.470 0.010 0.000 0.231 176 S C 1.619 176.222 174.600 0.004 0.000 1.022 176 S CA 0.906 59.126 58.200 0.034 0.000 0.983 176 S CB -0.137 63.083 63.200 0.033 0.000 0.803 176 S HN 0.668 nan 8.310 nan 0.000 0.480 177 E N 1.086 121.303 120.200 0.028 0.000 2.051 177 E HA -0.089 4.267 4.350 0.010 0.000 0.192 177 E C 1.968 178.510 176.600 -0.095 0.000 0.991 177 E CA 1.375 57.800 56.400 0.040 0.000 0.799 177 E CB -0.250 29.564 29.700 0.190 0.000 0.748 177 E HN 0.647 nan 8.360 nan 0.000 0.449 178 I N 0.911 121.321 120.570 -0.267 0.000 2.179 178 I HA -0.296 3.880 4.170 0.010 0.000 0.242 178 I C 2.409 178.272 176.117 -0.423 0.000 1.088 178 I CA 1.245 62.197 61.300 -0.580 0.000 1.357 178 I CB -0.179 37.212 38.000 -1.016 0.000 1.051 178 I HN 0.044 nan 8.210 nan 0.000 0.409 179 K N 0.499 120.757 120.400 -0.237 0.000 2.097 179 K HA -0.167 4.159 4.320 0.010 0.000 0.206 179 K C 1.881 178.398 176.600 -0.137 0.000 1.049 179 K CA 1.379 57.589 56.287 -0.127 0.000 0.933 179 K CB -0.272 32.225 32.500 -0.006 0.000 0.717 179 K HN 0.294 nan 8.250 nan 0.000 0.442 180 N N 1.196 119.830 118.700 -0.109 0.000 2.120 180 N HA -0.104 4.642 4.740 0.010 0.000 0.188 180 N C 1.838 177.279 175.510 -0.115 0.000 1.024 180 N CA 1.036 54.033 53.050 -0.088 0.000 0.852 180 N CB -0.211 38.248 38.487 -0.047 0.000 1.003 180 N HN 0.171 nan 8.380 nan 0.000 0.424 181 I N 0.993 121.480 120.570 -0.138 0.000 2.127 181 I HA -0.257 3.919 4.170 0.010 0.000 0.241 181 I C 1.967 177.969 176.117 -0.192 0.000 1.075 181 I CA 1.069 62.297 61.300 -0.120 0.000 1.334 181 I CB -0.279 37.647 38.000 -0.123 0.000 1.040 181 I HN 0.045 nan 8.210 nan 0.000 0.405 182 I N 0.600 120.923 120.570 -0.411 0.000 2.226 182 I HA -0.295 3.881 4.170 0.010 0.000 0.245 182 I C 1.947 177.892 176.117 -0.287 0.000 1.100 182 I CA 1.342 62.244 61.300 -0.664 0.000 1.374 182 I CB -0.564 37.025 38.000 -0.685 0.000 1.057 182 I HN 0.223 nan 8.210 nan 0.000 0.413 183 D N 1.173 121.465 120.400 -0.180 0.000 2.263 183 D HA -0.121 4.525 4.640 0.010 0.000 0.208 183 D C 2.206 178.452 176.300 -0.091 0.000 0.971 183 D CA 1.288 55.227 54.000 -0.101 0.000 0.867 183 D CB -0.106 40.645 40.800 -0.082 0.000 0.929 183 D HN 0.365 nan 8.370 nan 0.000 0.492 184 A N -0.226 122.515 122.820 -0.131 0.000 2.015 184 A HA -0.166 4.159 4.320 0.010 0.000 0.219 184 A C 1.404 178.792 177.584 -0.327 0.000 1.163 184 A CA 0.853 52.751 52.037 -0.232 0.000 0.646 184 A CB -0.685 18.131 19.000 -0.306 0.000 0.806 184 A HN 0.279 nan 8.150 nan 0.000 0.448 185 Y N -1.404 118.840 120.300 -0.093 0.000 2.466 185 Y HA 0.168 4.724 4.550 0.010 0.000 0.272 185 Y C 1.346 177.251 175.900 0.009 0.000 1.169 185 Y CA 0.384 58.470 58.100 -0.024 0.000 1.285 185 Y CB 0.103 38.589 38.460 0.043 0.000 1.078 185 Y HN 0.330 nan 8.280 nan 0.000 0.523 186 N N -0.104 118.639 118.700 0.072 0.000 2.467 186 N HA 0.073 4.819 4.740 0.010 0.000 0.278 186 N C 0.987 176.511 175.510 0.024 0.000 1.306 186 N CA 0.082 53.167 53.050 0.058 0.000 0.905 186 N CB 0.126 38.631 38.487 0.030 0.000 1.236 186 N HN -0.168 nan 8.380 nan 0.000 0.509 187 K N -0.178 120.229 120.400 0.011 0.000 2.365 187 K HA 0.306 4.632 4.320 0.010 0.000 0.197 187 K C 0.817 177.420 176.600 0.006 0.000 1.042 187 K CA 0.550 56.833 56.287 -0.006 0.000 0.987 187 K CB -0.142 32.342 32.500 -0.027 0.000 0.779 187 K HN 0.379 nan 8.250 nan 0.000 0.484 188 G N -0.292 108.526 108.800 0.029 0.000 2.408 188 G HA2 -0.124 3.842 3.960 0.010 0.000 0.682 188 G HA3 -0.124 3.842 3.960 0.010 0.000 0.682 188 G C -1.387 173.527 174.900 0.023 0.000 1.303 188 G CA -0.730 44.384 45.100 0.024 0.000 0.966 188 G HN -0.105 nan 8.290 nan 0.000 0.560 189 V N 0.795 120.698 119.914 -0.017 0.000 2.513 189 V HA 0.885 5.011 4.120 0.010 0.000 0.299 189 V C 0.458 176.501 176.094 -0.085 0.000 1.035 189 V CA -0.041 62.219 62.300 -0.068 0.000 0.889 189 V CB 1.583 33.279 31.823 -0.212 0.000 0.988 189 V HN 1.319 nan 8.190 nan 0.000 0.440 190 R N 3.073 123.525 120.500 -0.080 0.000 2.837 190 R HA 0.803 5.149 4.340 0.010 0.000 0.271 190 R C -1.126 175.121 176.300 -0.088 0.000 0.993 190 R CA -0.717 55.341 56.100 -0.071 0.000 0.931 190 R CB 1.985 32.260 30.300 -0.042 0.000 1.206 190 R HN 0.613 nan 8.270 nan 0.000 0.474 191 E N 0.489 120.644 120.200 -0.074 0.000 2.266 191 E HA 0.375 4.731 4.350 0.010 0.000 0.268 191 E C -1.514 175.054 176.600 -0.054 0.000 0.879 191 E CA -1.022 55.334 56.400 -0.073 0.000 0.762 191 E CB 2.380 32.037 29.700 -0.071 0.000 1.199 191 E HN 0.622 nan 8.360 nan 0.000 0.422 192 D N 1.210 121.574 120.400 -0.061 0.000 2.977 192 D HA 0.162 4.808 4.640 0.010 0.000 0.220 192 D C -1.361 174.873 176.300 -0.111 0.000 1.267 192 D CA -0.561 53.396 54.000 -0.071 0.000 0.884 192 D CB 1.293 42.053 40.800 -0.067 0.000 1.667 192 D HN 0.087 nan 8.370 nan 0.000 0.536 193 K N 1.491 121.830 120.400 -0.102 0.000 2.249 193 K HA 0.544 4.870 4.320 0.010 0.000 0.280 193 K C -0.663 175.817 176.600 -0.201 0.000 1.033 193 K CA -0.660 55.546 56.287 -0.135 0.000 0.946 193 K CB 1.740 34.198 32.500 -0.069 0.000 1.005 193 K HN 0.166 nan 8.250 nan 0.000 0.469 194 V N 1.952 121.657 119.914 -0.348 0.000 2.823 194 V HA 0.337 4.463 4.120 0.010 0.000 0.312 194 V C -0.576 175.403 176.094 -0.191 0.000 1.072 194 V CA -0.727 61.362 62.300 -0.352 0.000 0.937 194 V CB 2.419 33.833 31.823 -0.682 0.000 1.013 194 V HN 0.793 nan 8.190 nan 0.000 0.430 195 T N 5.384 119.898 114.554 -0.066 0.000 2.890 195 T HA 0.586 4.942 4.350 0.010 0.000 0.295 195 T C -0.709 174.005 174.700 0.024 0.000 0.993 195 T CA -0.330 61.778 62.100 0.013 0.000 0.979 195 T CB 0.790 69.658 68.868 0.000 0.000 0.967 195 T HN 0.379 nan 8.240 nan 0.000 0.441 196 L N 2.543 123.810 121.223 0.073 0.000 2.282 196 L HA 0.581 4.926 4.340 0.010 0.000 0.288 196 L C 1.309 178.204 176.870 0.041 0.000 1.033 196 L CA -0.767 54.090 54.840 0.027 0.000 0.807 196 L CB 0.621 42.695 42.059 0.025 0.000 1.209 196 L HN 0.853 nan 8.230 nan 0.000 0.423 197 N N 1.360 120.061 118.700 0.001 0.000 2.235 197 N HA 0.007 4.753 4.740 0.010 0.000 0.209 197 N C 0.405 175.900 175.510 -0.024 0.000 1.122 197 N CA 0.212 53.267 53.050 0.008 0.000 0.845 197 N CB 0.051 38.529 38.487 -0.015 0.000 1.004 197 N HN 0.819 nan 8.380 nan 0.000 0.499 198 D N -0.902 119.479 120.400 -0.031 0.000 2.673 198 D HA 0.143 4.789 4.640 0.010 0.000 0.278 198 D C -0.823 175.596 176.300 0.198 0.000 1.393 198 D CA -0.055 53.865 54.000 -0.134 0.000 0.805 198 D CB -0.458 40.198 40.800 -0.239 0.000 1.110 198 D HN 0.115 nan 8.370 nan 0.000 0.476 199 V N 1.034 121.092 119.914 0.240 0.000 2.583 199 V HA 0.149 4.275 4.120 0.010 0.000 0.287 199 V C 0.437 176.677 176.094 0.244 0.000 1.051 199 V CA -0.427 62.022 62.300 0.249 0.000 1.010 199 V CB 1.477 33.452 31.823 0.253 0.000 0.988 199 V HN 0.193 nan 8.190 nan 0.000 0.478 200 Q N 3.347 123.245 119.800 0.164 0.000 2.296 200 Q HA 0.438 4.784 4.340 0.010 0.000 0.257 200 Q C -1.096 174.776 176.000 -0.213 0.000 0.942 200 Q CA -0.398 55.386 55.803 -0.031 0.000 0.939 200 Q CB 1.508 30.174 28.738 -0.120 0.000 1.198 200 Q HN 0.650 nan 8.270 nan 0.000 0.429 201 V N 6.504 126.104 119.914 -0.523 0.000 2.348 201 V HA 0.228 4.354 4.120 0.010 0.000 0.270 201 V C 0.297 176.118 176.094 -0.455 0.000 1.037 201 V CA -0.458 61.376 62.300 -0.777 0.000 0.872 201 V CB 0.588 31.575 31.823 -1.395 0.000 1.002 201 V HN 0.802 nan 8.190 nan 0.000 0.464 202 L N 3.571 124.656 121.223 -0.230 0.000 2.472 202 L HA 0.506 4.852 4.340 0.010 0.000 0.260 202 L C 1.101 177.913 176.870 -0.097 0.000 1.209 202 L CA -0.182 54.552 54.840 -0.177 0.000 0.817 202 L CB 0.531 42.468 42.059 -0.204 0.000 1.106 202 L HN 0.716 nan 8.230 nan 0.000 0.479 203 A N 0.146 122.942 122.820 -0.039 0.000 2.425 203 A HA 0.151 4.477 4.320 0.010 0.000 0.242 203 A C 0.258 177.829 177.584 -0.022 0.000 1.077 203 A CA -0.171 51.810 52.037 -0.094 0.000 0.781 203 A CB -0.171 18.750 19.000 -0.131 0.000 1.020 203 A HN 0.926 nan 8.150 nan 0.000 0.494 204 H N -0.916 118.178 119.070 0.040 0.000 2.677 204 H HA -0.130 4.431 4.556 0.008 0.000 0.321 204 H C 0.054 175.413 175.328 0.051 0.000 1.171 204 H CA 1.135 57.243 56.048 0.100 0.000 1.139 204 H CB -1.516 28.397 29.762 0.252 0.000 1.515 204 H HN 0.746 nan 8.280 nan 0.000 0.423 205 S N -0.030 115.705 115.700 0.058 0.000 2.547 205 S HA 0.504 4.980 4.470 0.010 0.000 0.281 205 S C -0.149 174.496 174.600 0.075 0.000 1.118 205 S CA -0.994 57.250 58.200 0.073 0.000 0.947 205 S CB 2.265 65.508 63.200 0.073 0.000 1.053 205 S HN 0.488 nan 8.310 nan 0.000 0.482 206 R N 3.823 124.371 120.500 0.080 0.000 2.205 206 R HA 0.392 4.738 4.340 0.010 0.000 0.342 206 R C -1.335 175.103 176.300 0.230 0.000 1.058 206 R CA -0.380 55.776 56.100 0.093 0.000 0.904 206 R CB 0.130 30.391 30.300 -0.064 0.000 1.089 206 R HN 0.588 nan 8.270 nan 0.000 0.471 207 F N 3.834 123.873 119.950 0.148 0.000 2.450 207 F HA 0.505 5.038 4.527 0.010 0.000 0.332 207 F C -0.688 175.235 175.800 0.205 0.000 1.093 207 F CA 0.041 58.129 58.000 0.146 0.000 1.003 207 F CB 1.488 40.519 39.000 0.052 0.000 1.151 207 F HN 0.645 nan 8.300 nan 0.000 0.474 208 S N 3.539 118.798 115.700 -0.736 0.000 2.643 208 S HA 0.817 5.293 4.470 0.010 0.000 0.270 208 S C -1.969 172.180 174.600 -0.753 0.000 1.166 208 S CA -0.923 56.897 58.200 -0.634 0.000 0.815 208 S CB 1.526 64.520 63.200 -0.344 0.000 1.139 208 S HN 0.588 nan 8.310 nan 0.000 0.472 209 V N 1.429 121.065 119.914 -0.463 0.000 2.588 209 V HA 0.602 4.727 4.120 0.010 0.000 0.304 209 V C -1.421 174.569 176.094 -0.174 0.000 1.042 209 V CA -0.538 61.617 62.300 -0.243 0.000 0.877 209 V CB 1.249 32.991 31.823 -0.135 0.000 0.996 209 V HN 0.820 nan 8.190 nan 0.000 0.425 210 F N 2.894 122.823 119.950 -0.035 0.000 2.399 210 F HA 0.688 5.221 4.527 0.009 0.000 0.334 210 F C 0.163 175.921 175.800 -0.070 0.000 1.097 210 F CA -0.702 57.271 58.000 -0.045 0.000 1.076 210 F CB 1.890 40.825 39.000 -0.109 0.000 1.162 210 F HN 0.158 nan 8.300 nan 0.000 0.495 211 V N 2.278 122.248 119.914 0.094 0.000 2.444 211 V HA 0.329 4.455 4.120 0.010 0.000 0.294 211 V C -1.172 174.902 176.094 -0.034 0.000 1.022 211 V CA -0.882 61.424 62.300 0.010 0.000 0.850 211 V CB 1.691 33.507 31.823 -0.012 0.000 0.992 211 V HN 0.630 nan 8.190 nan 0.000 0.426 212 D N 3.571 123.985 120.400 0.023 0.000 2.308 212 D HA 0.592 5.238 4.640 0.010 0.000 0.242 212 D C -0.813 175.601 176.300 0.190 0.000 1.059 212 D CA -0.269 53.751 54.000 0.033 0.000 0.830 212 D CB 1.454 42.281 40.800 0.046 0.000 1.161 212 D HN 0.341 nan 8.370 nan 0.000 0.494 216 T N 2.986 117.400 114.554 -0.234 0.000 2.770 216 T HA 0.335 4.690 4.350 0.010 0.000 0.283 216 T C -0.699 173.920 174.700 -0.135 0.000 0.988 216 T CA -0.326 61.695 62.100 -0.132 0.000 0.957 216 T CB 1.438 70.261 68.868 -0.076 0.000 0.930 216 T HN 0.434 nan 8.240 nan 0.000 0.443 217 T N 3.430 117.922 114.554 -0.103 0.000 2.743 217 T HA 0.530 4.886 4.350 0.010 0.000 0.292 217 T C -0.136 174.500 174.700 -0.106 0.000 0.972 217 T CA -0.572 61.476 62.100 -0.086 0.000 0.967 217 T CB 0.722 69.549 68.868 -0.069 0.000 0.926 217 T HN 0.460 nan 8.240 nan 0.000 0.459 218 S N 2.120 117.750 115.700 -0.116 0.000 2.521 218 S HA 0.630 5.106 4.470 0.010 0.000 0.295 218 S C -0.430 173.971 174.600 -0.333 0.000 1.098 218 S CA -0.766 57.283 58.200 -0.253 0.000 0.999 218 S CB 1.694 64.725 63.200 -0.282 0.000 1.034 218 S HN 0.480 nan 8.310 nan 0.000 0.483 219 V N 3.474 123.116 119.914 -0.454 0.000 2.417 219 V HA 0.502 4.628 4.120 0.010 0.000 0.291 219 V C -1.401 174.287 176.094 -0.675 0.000 1.024 219 V CA -0.521 61.526 62.300 -0.421 0.000 0.861 219 V CB 0.760 32.425 31.823 -0.264 0.000 0.985 219 V HN 0.838 nan 8.190 nan 0.000 0.436 220 Y N 2.428 122.327 120.300 -0.668 0.000 2.468 220 Y HA 0.585 5.141 4.550 0.010 0.000 0.342 220 Y C 0.311 175.889 175.900 -0.537 0.000 1.021 220 Y CA -0.722 56.948 58.100 -0.717 0.000 1.079 220 Y CB 1.844 39.539 38.460 -1.275 0.000 1.226 220 Y HN 0.509 nan 8.280 nan 0.000 0.460 221 Q N 2.382 122.084 119.800 -0.162 0.000 2.309 221 Q HA 0.573 4.919 4.340 0.010 0.000 0.264 221 Q C -1.162 174.793 176.000 -0.075 0.000 1.008 221 Q CA -0.852 54.891 55.803 -0.100 0.000 0.853 221 Q CB 2.705 31.381 28.738 -0.104 0.000 1.314 221 Q HN 0.591 nan 8.270 nan 0.000 0.448 222 I N 3.296 123.832 120.570 -0.056 0.000 2.331 222 I HA 0.355 4.531 4.170 0.010 0.000 0.292 222 I C -0.422 175.571 176.117 -0.206 0.000 0.998 222 I CA -0.252 60.967 61.300 -0.136 0.000 1.267 222 I CB 0.703 38.581 38.000 -0.202 0.000 1.386 222 I HN 0.373 nan 8.210 nan 0.000 0.476 223 I N 5.628 125.987 120.570 -0.352 0.000 2.608 223 I HA 0.275 4.451 4.170 0.010 0.000 0.295 223 I C -0.119 175.941 176.117 -0.096 0.000 1.049 223 I CA -0.811 60.272 61.300 -0.362 0.000 1.063 223 I CB 1.955 39.503 38.000 -0.753 0.000 1.248 223 I HN 0.510 nan 8.210 nan 0.000 0.424 224 E N 5.183 125.458 120.200 0.126 0.000 2.415 224 E HA 0.093 4.449 4.350 0.010 0.000 0.263 224 E C -0.672 176.050 176.600 0.203 0.000 0.995 224 E CA -0.125 56.370 56.400 0.158 0.000 0.915 224 E CB 0.649 30.415 29.700 0.110 0.000 0.951 224 E HN 0.318 nan 8.360 nan 0.000 0.449 225 K N 1.971 122.459 120.400 0.147 0.000 2.350 225 K HA 0.181 4.507 4.320 0.010 0.000 0.279 225 K C -0.142 176.495 176.600 0.061 0.000 1.027 225 K CA -0.008 56.380 56.287 0.168 0.000 0.969 225 K CB 0.813 33.358 32.500 0.076 0.000 0.954 225 K HN 0.574 nan 8.250 nan 0.000 0.474 226 S N 2.048 117.788 115.700 0.065 0.000 2.565 226 S HA 0.569 5.045 4.470 0.010 0.000 0.269 226 S C -2.589 172.021 174.600 0.017 0.000 1.153 226 S CA -1.197 57.020 58.200 0.029 0.000 0.835 226 S CB 1.126 64.350 63.200 0.039 0.000 1.122 226 S HN 0.530 nan 8.310 nan 0.000 0.462 231 G N 1.083 109.949 108.800 0.110 0.000 2.503 231 G HA2 0.409 4.375 3.960 0.010 0.000 0.257 231 G HA3 0.409 4.375 3.960 0.010 0.000 0.257 231 G C -0.025 174.923 174.900 0.080 0.000 1.214 231 G CA -0.186 44.979 45.100 0.108 0.000 0.839 231 G HN 0.071 nan 8.290 nan 0.000 0.559 232 N N 1.644 120.385 118.700 0.068 0.000 2.520 232 N HA 0.270 5.015 4.740 0.010 0.000 0.273 232 N C -2.350 173.180 175.510 0.035 0.000 1.155 232 N CA -1.328 51.754 53.050 0.052 0.000 0.967 232 N CB 1.228 39.750 38.487 0.059 0.000 1.092 232 N HN 0.229 nan 8.380 nan 0.000 0.457 233 P HA -0.009 nan 4.420 nan 0.000 0.267 233 P C 0.688 177.992 177.300 0.006 0.000 1.205 233 P CA -0.109 62.977 63.100 -0.023 0.000 0.765 233 P CB 0.608 32.291 31.700 -0.027 0.000 0.828 234 V N 0.050 119.957 119.914 -0.012 0.000 3.605 234 V HA 0.719 4.844 4.120 0.010 0.000 0.284 234 V C 0.366 176.461 176.094 0.002 0.000 1.386 234 V CA 0.316 62.619 62.300 0.005 0.000 1.053 234 V CB -0.355 31.462 31.823 -0.010 0.000 0.857 234 V HN 0.657 nan 8.190 nan 0.000 0.436 235 A N -0.452 122.354 122.820 -0.022 0.000 2.583 235 A HA 0.782 5.108 4.320 0.010 0.000 0.292 235 A C -0.836 176.788 177.584 0.067 0.000 1.045 235 A CA 0.244 52.308 52.037 0.045 0.000 0.672 235 A CB 1.250 20.218 19.000 -0.053 0.000 1.283 235 A HN 0.654 nan 8.150 nan 0.000 0.419 236 S N -0.042 115.730 115.700 0.121 0.000 2.538 236 S HA 0.924 5.399 4.470 0.010 0.000 0.288 236 S C -1.146 173.580 174.600 0.210 0.000 1.108 236 S CA -0.409 57.844 58.200 0.089 0.000 0.971 236 S CB 0.737 63.944 63.200 0.012 0.000 1.041 236 S HN 1.769 nan 8.310 nan 0.000 0.483 237 F N 0.249 120.191 119.950 -0.013 0.000 2.645 237 F HA 0.796 5.329 4.527 0.010 0.000 0.310 237 F C -0.807 175.004 175.800 0.019 0.000 1.102 237 F CA -0.758 57.239 58.000 -0.006 0.000 0.952 237 F CB 1.248 40.228 39.000 -0.033 0.000 1.326 237 F HN 0.341 nan 8.300 nan 0.000 0.456 238 T N 2.180 116.801 114.554 0.111 0.000 2.807 238 T HA 0.678 5.034 4.350 0.010 0.000 0.279 238 T C -1.099 173.676 174.700 0.126 0.000 0.993 238 T CA -0.639 61.473 62.100 0.021 0.000 0.970 238 T CB 1.767 70.638 68.868 0.006 0.000 0.950 238 T HN 0.599 nan 8.240 nan 0.000 0.441 239 V N 2.980 122.957 119.914 0.105 0.000 2.540 239 V HA 0.422 4.548 4.120 0.010 0.000 0.302 239 V C -0.675 175.468 176.094 0.081 0.000 1.035 239 V CA -0.992 61.405 62.300 0.162 0.000 0.873 239 V CB 1.978 33.951 31.823 0.251 0.000 0.992 239 V HN 0.795 nan 8.190 nan 0.000 0.428 240 D N 2.994 123.436 120.400 0.069 0.000 2.274 240 D HA 0.550 5.196 4.640 0.010 0.000 0.239 240 D C -0.017 176.227 176.300 -0.094 0.000 1.104 240 D CA 0.177 54.142 54.000 -0.058 0.000 0.840 240 D CB 1.793 42.574 40.800 -0.032 0.000 1.100 240 D HN 0.705 nan 8.370 nan 0.000 0.477 241 S N 1.553 117.111 115.700 -0.236 0.000 2.536 241 S HA 0.705 5.181 4.470 0.010 0.000 0.298 241 S C -1.028 173.345 174.600 -0.379 0.000 1.083 241 S CA -0.823 57.302 58.200 -0.125 0.000 0.995 241 S CB 1.244 64.477 63.200 0.054 0.000 1.058 241 S HN 0.281 nan 8.310 nan 0.000 0.488 242 Y N 1.713 122.047 120.300 0.057 0.000 2.425 242 Y HA 0.654 5.209 4.550 0.009 0.000 0.344 242 Y C 0.309 176.233 175.900 0.040 0.000 0.969 242 Y CA -0.637 57.486 58.100 0.037 0.000 1.052 242 Y CB 1.998 40.451 38.460 -0.010 0.000 1.215 242 Y HN 0.985 nan 8.280 nan 0.000 0.451 243 N N -0.347 118.469 118.700 0.193 0.000 2.934 243 N HA 0.500 5.246 4.740 0.010 0.000 0.253 243 N C -1.682 173.945 175.510 0.195 0.000 1.466 243 N CA -0.805 52.339 53.050 0.157 0.000 0.858 243 N CB 2.185 40.752 38.487 0.134 0.000 1.459 243 N HN 0.432 nan 8.380 nan 0.000 0.532 244 T N 0.840 115.512 114.554 0.196 0.000 2.848 244 T HA 0.566 4.922 4.350 0.010 0.000 0.285 244 T C -0.200 174.599 174.700 0.165 0.000 0.995 244 T CA -0.445 61.822 62.100 0.279 0.000 0.970 244 T CB 0.804 69.919 68.868 0.411 0.000 0.976 244 T HN 0.391 nan 8.240 nan 0.000 0.441 245 I N 2.806 123.459 120.570 0.138 0.000 2.404 245 I HA 0.502 4.677 4.170 0.010 0.000 0.293 245 I C -0.539 175.583 176.117 0.007 0.000 0.992 245 I CA -1.052 60.282 61.300 0.056 0.000 1.149 245 I CB 1.845 39.889 38.000 0.073 0.000 1.315 245 I HN 0.260 nan 8.210 nan 0.000 0.446 246 V N 4.704 124.594 119.914 -0.041 0.000 2.513 246 V HA 0.424 4.549 4.120 0.010 0.000 0.299 246 V C -0.090 176.024 176.094 0.033 0.000 1.035 246 V CA -0.381 61.867 62.300 -0.088 0.000 0.889 246 V CB 1.740 33.382 31.823 -0.302 0.000 0.988 246 V HN 0.764 nan 8.190 nan 0.000 0.440 247 S N 5.665 121.400 115.700 0.060 0.000 2.524 247 S HA 0.417 4.893 4.470 0.010 0.000 0.227 247 S C -2.783 171.878 174.600 0.101 0.000 1.304 247 S CA -0.923 57.326 58.200 0.081 0.000 1.185 247 S CB 1.347 64.578 63.200 0.050 0.000 1.104 247 S HN 0.570 nan 8.310 nan 0.000 0.475 248 P HA 0.284 nan 4.420 nan 0.000 0.271 248 P C -0.672 176.639 177.300 0.017 0.000 1.216 248 P CA -0.423 62.689 63.100 0.021 0.000 0.771 248 P CB 0.538 32.349 31.700 0.185 0.000 0.864 249 K N 2.806 123.143 120.400 -0.105 0.000 2.345 249 K HA 0.392 4.718 4.320 0.010 0.000 0.255 249 K C -0.592 176.025 176.600 0.029 0.000 0.934 249 K CA -0.433 55.864 56.287 0.017 0.000 0.801 249 K CB 1.783 34.365 32.500 0.137 0.000 1.137 249 K HN 0.362 nan 8.250 nan 0.000 0.424 250 N N 2.914 121.677 118.700 0.105 0.000 2.524 250 N HA 0.223 4.968 4.740 0.010 0.000 0.261 250 N C -0.828 174.736 175.510 0.091 0.000 0.998 250 N CA -0.252 52.883 53.050 0.142 0.000 0.915 250 N CB 1.787 40.344 38.487 0.118 0.000 1.187 250 N HN 0.483 nan 8.380 nan 0.000 0.507 251 E N 0.495 120.752 120.200 0.095 0.000 2.299 251 E HA 0.200 4.556 4.350 0.010 0.000 0.260 251 E C -0.547 176.079 176.600 0.044 0.000 0.944 251 E CA -0.888 55.549 56.400 0.061 0.000 0.815 251 E CB 1.609 31.346 29.700 0.060 0.000 1.252 251 E HN 0.231 nan 8.360 nan 0.000 0.418 252 Q N 1.443 121.261 119.800 0.030 0.000 2.300 252 Q HA 0.078 4.424 4.340 0.010 0.000 0.280 252 Q C -0.934 175.068 176.000 0.005 0.000 1.033 252 Q CA 0.449 56.273 55.803 0.036 0.000 0.903 252 Q CB 0.245 28.999 28.738 0.027 0.000 1.195 252 Q HN 0.373 nan 8.270 nan 0.000 0.386 253 I N 8.038 128.626 120.570 0.029 0.000 2.363 253 I HA 0.179 4.355 4.170 0.010 0.000 0.292 253 I C -1.915 174.219 176.117 0.028 0.000 1.075 253 I CA -2.054 59.240 61.300 -0.010 0.000 1.333 253 I CB 0.669 38.636 38.000 -0.056 0.000 1.415 253 I HN 0.558 nan 8.210 nan 0.000 0.502 254 P HA 0.084 nan 4.420 nan 0.000 0.267 254 P C 0.880 178.196 177.300 0.026 0.000 1.209 254 P CA 0.542 63.641 63.100 -0.002 0.000 0.763 254 P CB 0.809 32.490 31.700 -0.031 0.000 0.816 255 G N 1.701 110.522 108.800 0.035 0.000 2.241 255 G HA2 -0.256 3.710 3.960 0.010 0.000 0.244 255 G HA3 -0.256 3.710 3.960 0.010 0.000 0.244 255 G C 0.315 175.258 174.900 0.072 0.000 0.998 255 G CA -0.029 45.094 45.100 0.039 0.000 0.621 255 G HN 0.697 nan 8.290 nan 0.000 0.519 256 H N 0.970 120.036 119.070 -0.006 0.000 2.790 256 H HA 0.470 5.032 4.556 0.009 0.000 0.358 256 H C 1.635 176.933 175.328 -0.049 0.000 1.103 256 H CA 1.296 57.346 56.048 0.004 0.000 1.426 256 H CB 1.214 31.009 29.762 0.055 0.000 1.424 256 H HN 0.241 nan 8.280 nan 0.000 0.599 257 G N 3.178 111.674 108.800 -0.506 0.000 2.985 257 G HA2 -0.012 3.954 3.960 0.010 0.000 0.209 257 G HA3 -0.012 3.954 3.960 0.010 0.000 0.209 257 G C -0.118 174.368 174.900 -0.691 0.000 1.165 257 G CA 0.081 44.876 45.100 -0.507 0.000 0.776 257 G HN 0.583 nan 8.290 nan 0.000 0.541 258 H N -0.788 118.061 119.070 -0.368 0.000 2.747 258 H HA 0.630 5.190 4.556 0.008 0.000 0.371 258 H C -0.218 175.092 175.328 -0.030 0.000 1.161 258 H CA -0.527 55.361 56.048 -0.267 0.000 1.167 258 H CB 2.035 31.413 29.762 -0.639 0.000 1.732 258 H HN 0.126 nan 8.280 nan 0.000 0.544 259 A N 2.569 125.462 122.820 0.121 0.000 2.257 259 A HA 0.500 4.825 4.320 0.010 0.000 0.289 259 A C -2.348 175.320 177.584 0.140 0.000 1.095 259 A CA -1.561 50.543 52.037 0.112 0.000 0.836 259 A CB -0.161 18.875 19.000 0.059 0.000 1.111 259 A HN 0.377 nan 8.150 nan 0.000 0.497 260 P HA 0.277 nan 4.420 nan 0.000 0.271 260 P C -0.313 176.999 177.300 0.020 0.000 1.216 260 P CA 0.305 63.454 63.100 0.082 0.000 0.771 260 P CB 1.026 32.751 31.700 0.042 0.000 0.864 261 S N 1.213 116.908 115.700 -0.008 0.000 2.727 261 S HA 0.316 4.792 4.470 0.010 0.000 0.278 261 S C 0.251 174.752 174.600 -0.165 0.000 1.186 261 S CA -0.561 57.595 58.200 -0.073 0.000 0.836 261 S CB 0.421 63.640 63.200 0.031 0.000 1.186 261 S HN 0.383 nan 8.310 nan 0.000 0.499 262 H N 0.739 119.778 119.070 -0.052 0.000 2.555 262 H HA 0.438 5.000 4.556 0.009 0.000 0.269 262 H C 1.713 177.135 175.328 0.157 0.000 0.988 262 H CA 1.146 57.194 56.048 -0.001 0.000 1.178 262 H CB -0.682 28.991 29.762 -0.148 0.000 1.373 262 H HN 1.146 nan 8.280 nan 0.000 0.588 263 G N 0.780 109.654 108.800 0.124 0.000 2.566 263 G HA2 -0.406 3.559 3.960 0.010 0.000 0.280 263 G HA3 -0.406 3.559 3.960 0.010 0.000 0.280 263 G C 0.649 175.557 174.900 0.014 0.000 1.225 263 G CA 0.607 45.686 45.100 -0.035 0.000 0.966 263 G HN 0.661 nan 8.290 nan 0.000 0.560 264 H N 1.550 120.458 119.070 -0.270 0.000 2.547 264 H HA 0.386 4.946 4.556 0.008 0.000 0.272 264 H C 1.561 176.874 175.328 -0.024 0.000 0.989 264 H CA 0.746 56.657 56.048 -0.227 0.000 1.214 264 H CB 0.096 29.599 29.762 -0.431 0.000 1.389 264 H HN 1.395 nan 8.280 nan 0.000 0.577 265 G N -0.724 108.182 108.800 0.177 0.000 2.302 265 G HA2 -0.165 3.800 3.960 0.010 0.000 0.276 265 G HA3 -0.165 3.800 3.960 0.010 0.000 0.276 265 G C -1.104 173.832 174.900 0.061 0.000 1.316 265 G CA -0.659 44.630 45.100 0.315 0.000 0.988 265 G HN 0.397 nan 8.290 nan 0.000 0.479 266 H N 0.000 118.872 119.070 -0.329 0.000 2.539 266 H HA 0.000 4.561 4.556 0.009 0.000 0.296 266 H CA 0.000 55.424 56.048 -1.040 0.000 1.023 266 H CB 0.000 29.317 29.762 -0.741 0.000 1.292 266 H HN 0.000 nan 8.280 nan 0.000 0.496