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 3ev6_1_B DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.612 176.600 0.020 0.000 0.988 1 K CA 0.000 56.297 56.287 0.016 0.000 0.838 1 K CB 0.000 32.509 32.500 0.015 0.000 1.064 2 E N 2.755 122.968 120.200 0.022 0.000 2.694 2 E HA -0.040 4.311 4.350 0.001 0.000 0.250 2 E C -0.323 176.298 176.600 0.034 0.000 0.963 2 E CA 0.626 57.043 56.400 0.028 0.000 0.949 2 E CB 0.382 30.098 29.700 0.027 0.000 0.911 2 E HN 0.597 nan 8.360 nan 0.000 0.500 3 T N 1.601 116.178 114.554 0.038 0.000 2.860 3 T HA 0.284 4.634 4.350 0.001 0.000 0.299 3 T C 1.250 175.985 174.700 0.059 0.000 1.045 3 T CA -0.223 61.903 62.100 0.043 0.000 1.071 3 T CB 1.558 70.450 68.868 0.040 0.000 0.985 3 T HN 0.511 nan 8.240 nan 0.000 0.537 4 A N 1.748 124.605 122.820 0.061 0.000 1.902 4 A HA 0.155 4.476 4.320 0.001 0.000 0.217 4 A C 2.680 180.335 177.584 0.119 0.000 1.181 4 A CA 1.834 53.923 52.037 0.086 0.000 0.623 4 A CB -1.540 17.502 19.000 0.069 0.000 0.818 4 A HN 1.282 nan 8.150 nan 0.000 0.443 5 A N -0.228 122.641 122.820 0.082 0.000 1.933 5 A HA 0.160 4.481 4.320 0.001 0.000 0.218 5 A C 2.478 180.152 177.584 0.149 0.000 1.175 5 A CA 2.065 54.155 52.037 0.088 0.000 0.628 5 A CB -0.920 18.101 19.000 0.034 0.000 0.814 5 A HN 1.045 nan 8.150 nan 0.000 0.444 6 A N -0.379 122.506 122.820 0.109 0.000 1.930 6 A HA -0.118 4.202 4.320 0.001 0.000 0.217 6 A C 2.122 179.770 177.584 0.106 0.000 1.175 6 A CA 1.856 53.952 52.037 0.098 0.000 0.627 6 A CB -0.406 18.632 19.000 0.063 0.000 0.815 6 A HN 0.540 nan 8.150 nan 0.000 0.443 7 K N -1.389 119.078 120.400 0.111 0.000 2.057 7 K HA -0.151 4.169 4.320 0.001 0.000 0.207 7 K C 1.790 178.455 176.600 0.108 0.000 1.049 7 K CA 1.580 57.919 56.287 0.086 0.000 0.931 7 K CB -0.327 32.226 32.500 0.089 0.000 0.714 7 K HN 0.422 nan 8.250 nan 0.000 0.440 8 F N 2.205 122.199 119.950 0.073 0.000 2.126 8 F HA -0.185 4.342 4.527 0.001 0.000 0.299 8 F C 1.839 177.703 175.800 0.106 0.000 1.096 8 F CA 1.734 59.823 58.000 0.149 0.000 1.255 8 F CB 0.027 39.119 39.000 0.154 0.000 0.997 8 F HN 0.126 nan 8.300 nan 0.000 0.479 9 E N -0.079 120.278 120.200 0.262 0.000 2.077 9 E HA -0.264 4.086 4.350 0.001 0.000 0.193 9 E C 2.313 178.918 176.600 0.009 0.000 0.989 9 E CA 1.203 57.691 56.400 0.147 0.000 0.800 9 E CB -0.305 29.496 29.700 0.169 0.000 0.746 9 E HN 0.427 nan 8.360 nan 0.000 0.452 10 R N 1.031 121.525 120.500 -0.009 0.000 2.075 10 R HA -0.149 4.192 4.340 0.001 0.000 0.232 10 R C 2.126 178.365 176.300 -0.102 0.000 1.126 10 R CA 1.482 57.562 56.100 -0.035 0.000 0.963 10 R CB 0.084 30.368 30.300 -0.025 0.000 0.858 10 R HN 0.177 nan 8.270 nan 0.000 0.435 11 Q N -1.458 118.165 119.800 -0.295 0.000 2.245 11 Q HA -0.069 4.271 4.340 0.001 0.000 0.201 11 Q C 0.935 176.330 176.000 -1.008 0.000 0.955 11 Q CA 0.833 56.256 55.803 -0.634 0.000 0.870 11 Q CB 0.440 28.639 28.738 -0.899 0.000 0.945 11 Q HN 0.595 nan 8.270 nan 0.000 0.461 12 H N -2.055 116.720 119.070 -0.492 0.000 3.440 12 H HA 0.242 4.799 4.556 0.001 0.000 0.259 12 H C 0.129 175.302 175.328 -0.258 0.000 1.120 12 H CA -0.034 55.634 56.048 -0.633 0.000 1.191 12 H CB 0.888 30.010 29.762 -1.067 0.000 1.537 12 H HN 0.089 nan 8.280 nan 0.000 0.547 13 M N 1.610 121.194 119.600 -0.026 0.000 2.157 13 M HA 0.211 4.691 4.480 0.001 0.000 0.354 13 M C -0.559 175.815 176.300 0.122 0.000 1.170 13 M CA -0.062 55.284 55.300 0.077 0.000 1.060 13 M CB 1.213 33.876 32.600 0.106 0.000 1.615 13 M HN 0.029 nan 8.290 nan 0.000 0.460 14 D N 0.898 121.373 120.400 0.125 0.000 2.823 14 D HA 0.285 4.926 4.640 0.001 0.000 0.255 14 D C 0.264 176.682 176.300 0.196 0.000 1.257 14 D CA 0.023 54.102 54.000 0.131 0.000 0.803 14 D CB 0.766 41.639 40.800 0.122 0.000 1.384 14 D HN 0.422 nan 8.370 nan 0.000 0.541 15 S N -0.427 115.352 115.700 0.131 0.000 2.402 15 S HA -0.175 4.295 4.470 0.001 0.000 0.229 15 S C 2.174 176.834 174.600 0.100 0.000 1.021 15 S CA 1.095 59.369 58.200 0.124 0.000 0.974 15 S CB -0.149 63.104 63.200 0.088 0.000 0.800 15 S HN 0.644 nan 8.310 nan 0.000 0.484 16 S N 2.092 117.837 115.700 0.075 0.000 2.412 16 S HA -0.234 4.236 4.470 0.001 0.000 0.246 16 S C 1.228 175.836 174.600 0.014 0.000 1.073 16 S CA 1.719 59.942 58.200 0.038 0.000 1.186 16 S CB -1.743 61.473 63.200 0.028 0.000 1.084 16 S HN 0.674 nan 8.310 nan 0.000 0.434 17 T N -0.567 113.982 114.554 -0.007 0.000 2.934 17 T HA 0.633 4.983 4.350 0.001 0.000 0.283 17 T C 1.000 175.615 174.700 -0.141 0.000 1.005 17 T CA -0.233 61.804 62.100 -0.104 0.000 1.041 17 T CB 1.692 70.439 68.868 -0.202 0.000 1.042 17 T HN 0.477 nan 8.240 nan 0.000 0.505 18 S N -0.003 115.608 115.700 -0.149 0.000 2.558 18 S HA 0.532 5.003 4.470 0.001 0.000 0.217 18 S C 0.679 175.155 174.600 -0.207 0.000 0.975 18 S CA -0.144 57.993 58.200 -0.105 0.000 0.912 18 S CB -0.493 62.670 63.200 -0.062 0.000 0.776 18 S HN 1.442 nan 8.310 nan 0.000 0.526 19 A N 0.123 122.670 122.820 -0.455 0.000 2.522 19 A HA 0.733 5.053 4.320 0.001 0.000 0.291 19 A C -0.839 176.312 177.584 -0.721 0.000 1.039 19 A CA -0.531 51.171 52.037 -0.558 0.000 0.643 19 A CB -0.075 18.780 19.000 -0.242 0.000 1.310 19 A HN 0.996 nan 8.150 nan 0.000 0.436 20 A N 0.766 123.177 122.820 -0.681 0.000 2.454 20 A HA 0.552 4.872 4.320 0.001 0.000 0.260 20 A C 1.231 178.578 177.584 -0.395 0.000 1.106 20 A CA 0.728 52.282 52.037 -0.805 0.000 0.780 20 A CB 0.152 18.727 19.000 -0.709 0.000 1.044 20 A HN 1.867 nan 8.150 nan 0.000 0.498 21 S N 2.151 117.683 115.700 -0.279 0.000 2.359 21 S HA 0.016 4.486 4.470 0.001 0.000 0.186 21 S C 1.451 176.024 174.600 -0.046 0.000 1.163 21 S CA 0.995 59.130 58.200 -0.109 0.000 1.479 21 S CB -0.534 62.643 63.200 -0.039 0.000 0.880 21 S HN 1.358 nan 8.310 nan 0.000 0.395 22 S N 0.812 116.523 115.700 0.019 0.000 2.655 22 S HA 0.286 4.757 4.470 0.001 0.000 0.265 22 S C 1.113 175.752 174.600 0.065 0.000 1.240 22 S CA 0.061 58.282 58.200 0.034 0.000 0.986 22 S CB 1.024 64.247 63.200 0.039 0.000 0.985 22 S HN 0.715 nan 8.310 nan 0.000 0.562 23 S N -0.428 115.305 115.700 0.056 0.000 2.561 23 S HA -0.016 4.454 4.470 0.001 0.000 0.225 23 S C 0.993 175.650 174.600 0.095 0.000 0.977 23 S CA 0.707 58.950 58.200 0.071 0.000 0.926 23 S CB -0.792 62.438 63.200 0.050 0.000 0.769 23 S HN 0.772 nan 8.310 nan 0.000 0.533 24 N N 0.072 118.826 118.700 0.090 0.000 2.270 24 N HA 0.158 4.899 4.740 0.001 0.000 0.198 24 N C 0.852 176.409 175.510 0.078 0.000 1.117 24 N CA -0.314 52.781 53.050 0.076 0.000 0.845 24 N CB -0.372 38.140 38.487 0.042 0.000 0.980 24 N HN 0.497 nan 8.380 nan 0.000 0.486 25 Y N 0.304 120.596 120.300 -0.013 0.000 2.053 25 Y HA -0.362 4.188 4.550 0.001 0.000 0.277 25 Y C 2.119 177.982 175.900 -0.061 0.000 1.159 25 Y CA 1.932 60.004 58.100 -0.047 0.000 1.125 25 Y CB -0.653 37.779 38.460 -0.047 0.000 0.969 25 Y HN 0.159 nan 8.280 nan 0.000 0.492 26 c N 1.094 119.723 118.600 0.048 0.000 2.413 26 c HA -0.215 4.355 4.570 0.001 0.000 0.276 26 c C 2.532 176.520 174.090 -0.170 0.000 1.248 26 c CA 1.359 57.641 56.329 -0.079 0.000 1.742 26 c CB -1.439 41.126 42.510 0.093 0.000 2.017 26 c HN 0.659 nan 8.230 nan 0.000 0.481 27 N N 0.725 119.425 118.700 0.001 0.000 2.104 27 N HA -0.155 4.586 4.740 0.001 0.000 0.190 27 N C 1.773 177.253 175.510 -0.051 0.000 1.024 27 N CA 1.435 54.527 53.050 0.070 0.000 0.853 27 N CB -0.498 38.051 38.487 0.102 0.000 1.008 27 N HN 0.693 nan 8.380 nan 0.000 0.424 28 Q N -0.320 119.397 119.800 -0.138 0.000 2.049 28 Q HA 0.086 4.426 4.340 0.001 0.000 0.198 28 Q C 2.013 177.851 176.000 -0.271 0.000 0.971 28 Q CA 0.816 56.512 55.803 -0.178 0.000 0.833 28 Q CB -0.016 28.610 28.738 -0.187 0.000 0.896 28 Q HN 0.260 nan 8.270 nan 0.000 0.434 29 M N 0.032 119.350 119.600 -0.471 0.000 2.117 29 M HA -0.087 4.394 4.480 0.001 0.000 0.262 29 M C 2.074 178.195 176.300 -0.298 0.000 1.065 29 M CA 1.325 56.277 55.300 -0.579 0.000 1.114 29 M CB -0.621 31.283 32.600 -1.161 0.000 1.361 29 M HN 0.308 nan 8.290 nan 0.000 0.408 30 M N -0.209 119.253 119.600 -0.231 0.000 2.279 30 M HA -0.169 4.312 4.480 0.001 0.000 0.264 30 M C 1.988 178.246 176.300 -0.070 0.000 1.062 30 M CA 1.350 56.557 55.300 -0.154 0.000 1.099 30 M CB -1.257 31.087 32.600 -0.426 0.000 1.394 30 M HN 0.137 nan 8.290 nan 0.000 0.426 31 K N 1.074 121.431 120.400 -0.071 0.000 2.021 31 K HA -0.021 4.300 4.320 0.001 0.000 0.205 31 K C 2.023 178.596 176.600 -0.045 0.000 1.047 31 K CA 1.953 58.223 56.287 -0.029 0.000 0.943 31 K CB -0.498 31.987 32.500 -0.025 0.000 0.725 31 K HN 0.293 nan 8.250 nan 0.000 0.439 32 S N 0.267 115.916 115.700 -0.086 0.000 2.399 32 S HA -0.065 4.406 4.470 0.001 0.000 0.231 32 S C 1.570 176.131 174.600 -0.065 0.000 1.022 32 S CA 0.551 58.702 58.200 -0.082 0.000 0.983 32 S CB -0.306 62.823 63.200 -0.117 0.000 0.803 32 S HN 0.175 nan 8.310 nan 0.000 0.480 33 R N 1.710 122.172 120.500 -0.064 0.000 2.320 33 R HA 0.232 4.572 4.340 0.001 0.000 0.211 33 R C -0.187 176.099 176.300 -0.024 0.000 0.931 33 R CA 0.037 56.118 56.100 -0.031 0.000 1.071 33 R CB -1.209 29.103 30.300 0.020 0.000 1.025 33 R HN 0.452 nan 8.270 nan 0.000 0.495 34 N N 0.510 119.199 118.700 -0.018 0.000 2.758 34 N HA -0.176 4.565 4.740 0.001 0.000 0.248 34 N C 0.146 175.655 175.510 -0.002 0.000 1.076 34 N CA 0.589 53.637 53.050 -0.004 0.000 0.696 34 N CB -1.594 36.891 38.487 -0.004 0.000 0.979 34 N HN 0.306 nan 8.380 nan 0.000 0.550 35 L N -0.768 120.453 121.223 -0.002 0.000 2.640 35 L HA 0.148 4.489 4.340 0.001 0.000 0.230 35 L C 1.277 178.179 176.870 0.053 0.000 1.123 35 L CA 0.931 55.769 54.840 -0.004 0.000 0.900 35 L CB 0.218 42.246 42.059 -0.050 0.000 1.146 35 L HN 0.312 nan 8.230 nan 0.000 0.484 36 T N -5.213 109.393 114.554 0.087 0.000 3.393 36 T HA 0.131 4.482 4.350 0.001 0.000 0.298 36 T C 0.991 175.811 174.700 0.200 0.000 1.004 36 T CA -0.449 61.753 62.100 0.169 0.000 0.956 36 T CB 0.573 69.570 68.868 0.215 0.000 1.182 36 T HN 0.028 nan 8.240 nan 0.000 0.497 37 K N 1.619 122.091 120.400 0.120 0.000 1.964 37 K HA -0.102 4.218 4.320 0.001 0.000 0.218 37 K C 1.239 177.931 176.600 0.154 0.000 1.043 37 K CA 2.017 58.377 56.287 0.122 0.000 0.966 37 K CB -0.098 32.435 32.500 0.055 0.000 0.739 37 K HN 0.111 nan 8.250 nan 0.000 0.443 38 D N 0.120 120.522 120.400 0.002 0.000 2.213 38 D HA -0.023 4.618 4.640 0.001 0.000 0.205 38 D C 0.404 176.353 176.300 -0.586 0.000 0.961 38 D CA 0.814 54.730 54.000 -0.140 0.000 0.853 38 D CB 0.234 40.972 40.800 -0.104 0.000 0.967 38 D HN 0.354 nan 8.370 nan 0.000 0.496 39 R N -1.376 118.862 120.500 -0.435 0.000 2.752 39 R HA 0.557 4.897 4.340 0.001 0.000 0.271 39 R C -1.280 174.948 176.300 -0.119 0.000 1.026 39 R CA -0.806 54.975 56.100 -0.532 0.000 0.901 39 R CB 0.638 30.748 30.300 -0.317 0.000 1.243 39 R HN -0.174 nan 8.270 nan 0.000 0.463 40 c N 1.436 120.033 118.600 -0.004 0.000 2.394 40 c HA 0.303 4.874 4.570 0.001 0.000 0.362 40 c C 0.410 174.571 174.090 0.117 0.000 1.268 40 c CA -0.455 55.956 56.329 0.137 0.000 1.828 40 c CB -0.063 42.510 42.510 0.105 0.000 2.442 40 c HN 0.710 nan 8.230 nan 0.000 0.549 41 K N 4.444 124.950 120.400 0.177 0.000 2.402 41 K HA 0.096 4.416 4.320 0.001 0.000 0.285 41 K C -1.580 175.155 176.600 0.226 0.000 1.054 41 K CA -0.862 55.502 56.287 0.129 0.000 1.001 41 K CB 0.699 33.238 32.500 0.065 0.000 0.946 41 K HN 0.375 nan 8.250 nan 0.000 0.473 42 P HA -0.178 nan 4.420 nan 0.000 0.215 42 P C -0.502 176.909 177.300 0.186 0.000 1.157 42 P CA 0.819 63.995 63.100 0.126 0.000 0.874 42 P CB 0.271 32.007 31.700 0.060 0.000 0.790 43 V N -1.275 118.713 119.914 0.123 0.000 2.841 43 V HA 0.571 4.691 4.120 0.001 0.000 0.310 43 V C -0.538 175.552 176.094 -0.007 0.000 1.090 43 V CA -0.580 61.770 62.300 0.083 0.000 0.930 43 V CB 1.977 33.836 31.823 0.060 0.000 1.014 43 V HN -0.027 nan 8.190 nan 0.000 0.425 44 N N 0.841 119.487 118.700 -0.090 0.000 2.710 44 N HA 0.651 5.391 4.740 0.001 0.000 0.257 44 N C -1.427 173.861 175.510 -0.370 0.000 1.327 44 N CA -0.282 52.607 53.050 -0.268 0.000 0.861 44 N CB 2.611 40.843 38.487 -0.425 0.000 1.532 44 N HN 0.666 nan 8.380 nan 0.000 0.499 45 T N 1.581 115.788 114.554 -0.578 0.000 2.861 45 T HA 0.561 4.911 4.350 0.001 0.000 0.287 45 T C -1.281 172.946 174.700 -0.789 0.000 1.003 45 T CA -0.236 61.480 62.100 -0.641 0.000 0.977 45 T CB 0.349 68.668 68.868 -0.915 0.000 0.996 45 T HN 0.252 nan 8.240 nan 0.000 0.448 46 F N 1.612 121.385 119.950 -0.295 0.000 2.469 46 F HA 0.624 5.151 4.527 0.001 0.000 0.332 46 F C 0.023 175.530 175.800 -0.488 0.000 1.103 46 F CA -0.990 56.827 58.000 -0.305 0.000 0.979 46 F CB 1.550 40.480 39.000 -0.117 0.000 1.137 46 F HN 0.187 nan 8.300 nan 0.000 0.463 47 V N 3.538 123.315 119.914 -0.230 0.000 2.435 47 V HA 0.235 4.356 4.120 0.001 0.000 0.290 47 V C 0.325 176.252 176.094 -0.278 0.000 1.030 47 V CA -0.642 61.513 62.300 -0.241 0.000 0.881 47 V CB 1.308 33.129 31.823 -0.004 0.000 0.983 47 V HN 0.758 nan 8.190 nan 0.000 0.445 48 H N 1.002 120.115 119.070 0.072 0.000 2.586 48 H HA 0.276 4.832 4.556 0.001 0.000 0.273 48 H C 0.638 175.991 175.328 0.043 0.000 0.997 48 H CA -0.181 55.894 56.048 0.044 0.000 1.177 48 H CB 0.633 30.395 29.762 -0.001 0.000 1.471 48 H HN 0.590 nan 8.280 nan 0.000 0.538 49 E N 1.557 121.828 120.200 0.119 0.000 2.391 49 E HA 0.066 4.416 4.350 0.001 0.000 0.255 49 E C 0.723 177.376 176.600 0.089 0.000 1.187 49 E CA -0.166 56.290 56.400 0.094 0.000 0.941 49 E CB 0.841 30.588 29.700 0.078 0.000 1.010 49 E HN 0.242 nan 8.360 nan 0.000 0.458 50 S N 0.191 115.934 115.700 0.072 0.000 2.579 50 S HA -0.008 4.462 4.470 0.001 0.000 0.275 50 S C 1.144 175.788 174.600 0.073 0.000 1.345 50 S CA -0.639 57.601 58.200 0.066 0.000 1.031 50 S CB 0.603 63.833 63.200 0.050 0.000 0.892 50 S HN 0.475 nan 8.310 nan 0.000 0.529 51 L N 2.395 123.662 121.223 0.074 0.000 2.079 51 L HA 0.011 4.352 4.340 0.001 0.000 0.210 51 L C 2.582 179.486 176.870 0.055 0.000 1.081 51 L CA 2.366 57.255 54.840 0.081 0.000 0.752 51 L CB -1.638 40.467 42.059 0.077 0.000 0.896 51 L HN 0.962 nan 8.230 nan 0.000 0.433 52 A N -0.878 121.967 122.820 0.041 0.000 1.902 52 A HA -0.231 4.090 4.320 0.001 0.000 0.217 52 A C 2.003 179.599 177.584 0.020 0.000 1.181 52 A CA 1.938 53.990 52.037 0.025 0.000 0.623 52 A CB -0.840 18.174 19.000 0.024 0.000 0.818 52 A HN 0.507 nan 8.150 nan 0.000 0.443 53 D N -0.488 119.931 120.400 0.032 0.000 2.144 53 D HA -0.081 4.560 4.640 0.001 0.000 0.200 53 D C 2.019 178.334 176.300 0.024 0.000 0.978 53 D CA 1.309 55.327 54.000 0.031 0.000 0.833 53 D CB -0.290 40.536 40.800 0.043 0.000 0.961 53 D HN 0.222 nan 8.370 nan 0.000 0.470 54 V N 0.650 120.590 119.914 0.044 0.000 2.379 54 V HA -0.209 3.911 4.120 0.001 0.000 0.245 54 V C 2.323 178.401 176.094 -0.026 0.000 1.044 54 V CA 1.443 63.773 62.300 0.049 0.000 1.036 54 V CB -0.488 31.418 31.823 0.140 0.000 0.664 54 V HN 0.203 nan 8.190 nan 0.000 0.453 55 Q N 0.006 119.786 119.800 -0.034 0.000 2.224 55 Q HA -0.097 4.244 4.340 0.001 0.000 0.203 55 Q C 2.319 178.253 176.000 -0.111 0.000 0.970 55 Q CA 1.452 57.200 55.803 -0.092 0.000 0.865 55 Q CB -0.364 28.340 28.738 -0.057 0.000 0.922 55 Q HN 0.667 nan 8.270 nan 0.000 0.445 56 A N 0.409 123.185 122.820 -0.073 0.000 2.121 56 A HA -0.084 4.236 4.320 0.001 0.000 0.218 56 A C 2.189 179.689 177.584 -0.139 0.000 1.154 56 A CA 0.749 52.738 52.037 -0.080 0.000 0.679 56 A CB -0.349 18.631 19.000 -0.034 0.000 0.795 56 A HN 0.200 nan 8.150 nan 0.000 0.458 57 V N -0.905 118.919 119.914 -0.150 0.000 2.594 57 V HA -0.295 3.825 4.120 0.001 0.000 0.253 57 V C 2.238 178.145 176.094 -0.311 0.000 1.069 57 V CA 1.761 63.947 62.300 -0.191 0.000 1.082 57 V CB -1.134 30.616 31.823 -0.122 0.000 0.680 57 V HN 0.715 nan 8.190 nan 0.000 0.469 58 c N 0.791 119.148 118.600 -0.404 0.000 2.485 58 c HA -0.009 4.561 4.570 0.001 0.000 0.283 58 c C 2.292 175.917 174.090 -0.775 0.000 1.478 58 c CA 1.006 56.876 56.329 -0.764 0.000 1.741 58 c CB -1.676 40.483 42.510 -0.586 0.000 1.675 58 c HN 0.727 nan 8.230 nan 0.000 0.573 59 S N -1.616 113.839 115.700 -0.409 0.000 2.754 59 S HA 0.257 4.727 4.470 0.001 0.000 0.247 59 S C 0.209 174.707 174.600 -0.169 0.000 1.031 59 S CA -0.447 57.618 58.200 -0.224 0.000 1.014 59 S CB 0.034 63.172 63.200 -0.104 0.000 0.918 59 S HN 0.693 nan 8.310 nan 0.000 0.519 60 Q N 1.362 120.996 119.800 -0.276 0.000 3.071 60 Q HA 0.408 4.748 4.340 0.001 0.000 0.204 60 Q C -0.440 175.439 176.000 -0.201 0.000 1.165 60 Q CA -0.885 54.583 55.803 -0.559 0.000 0.372 60 Q CB 0.299 28.422 28.738 -1.024 0.000 5.650 60 Q HN 0.240 nan 8.270 nan 0.000 0.309 61 K N 2.627 122.858 120.400 -0.281 0.000 2.336 61 K HA 0.030 4.351 4.320 0.001 0.000 0.290 61 K C -0.570 176.060 176.600 0.051 0.000 1.067 61 K CA 0.062 56.381 56.287 0.054 0.000 0.962 61 K CB -0.074 32.483 32.500 0.095 0.000 1.008 61 K HN 0.371 nan 8.250 nan 0.000 0.467 62 N N 3.811 122.528 118.700 0.029 0.000 2.475 62 N HA 0.089 4.830 4.740 0.001 0.000 0.267 62 N C -0.708 174.673 175.510 -0.215 0.000 1.169 62 N CA -0.349 52.535 53.050 -0.277 0.000 0.947 62 N CB 0.711 39.083 38.487 -0.192 0.000 1.061 62 N HN 0.309 nan 8.380 nan 0.000 0.466 63 V N 0.253 119.992 119.914 -0.290 0.000 3.159 63 V HA 0.811 4.931 4.120 0.001 0.000 0.308 63 V C -0.195 175.787 176.094 -0.187 0.000 1.190 63 V CA -1.220 60.973 62.300 -0.179 0.000 1.037 63 V CB 0.952 32.697 31.823 -0.130 0.000 1.060 63 V HN 0.690 nan 8.190 nan 0.000 0.437 64 A N 0.551 123.298 122.820 -0.122 0.000 2.351 64 A HA 0.636 4.957 4.320 0.001 0.000 0.257 64 A C 0.376 177.906 177.584 -0.089 0.000 1.087 64 A CA -0.104 51.873 52.037 -0.100 0.000 0.798 64 A CB 0.077 19.036 19.000 -0.068 0.000 1.033 64 A HN 1.202 nan 8.150 nan 0.000 0.488 65 c N 0.834 119.390 118.600 -0.072 0.000 2.422 65 c HA 0.316 4.886 4.570 0.001 0.000 0.364 65 c C 2.191 176.265 174.090 -0.026 0.000 1.251 65 c CA -0.429 55.874 56.329 -0.043 0.000 2.441 65 c CB 0.763 43.256 42.510 -0.028 0.000 2.393 65 c HN 1.111 nan 8.230 nan 0.000 0.606 66 K N 1.443 121.842 120.400 -0.001 0.000 2.097 66 K HA -0.168 4.152 4.320 0.001 0.000 0.206 66 K C 1.498 178.094 176.600 -0.005 0.000 1.049 66 K CA 2.133 58.422 56.287 0.005 0.000 0.933 66 K CB -0.147 32.374 32.500 0.034 0.000 0.717 66 K HN 0.826 nan 8.250 nan 0.000 0.442 67 N N -0.671 118.020 118.700 -0.016 0.000 2.461 67 N HA 0.009 4.750 4.740 0.001 0.000 0.188 67 N C 0.936 176.428 175.510 -0.029 0.000 1.134 67 N CA 1.043 54.076 53.050 -0.028 0.000 0.878 67 N CB 0.462 38.917 38.487 -0.053 0.000 0.972 67 N HN 0.361 nan 8.380 nan 0.000 0.456 68 G N -0.859 107.924 108.800 -0.029 0.000 2.213 68 G HA2 -0.292 3.668 3.960 0.001 0.000 0.236 68 G HA3 -0.292 3.668 3.960 0.001 0.000 0.236 68 G C -0.160 174.719 174.900 -0.035 0.000 0.991 68 G CA 0.101 45.183 45.100 -0.030 0.000 0.629 68 G HN 0.497 nan 8.290 nan 0.000 0.517 69 Q N 0.224 120.001 119.800 -0.038 0.000 2.454 69 Q HA 0.459 4.800 4.340 0.001 0.000 0.247 69 Q C 1.568 177.537 176.000 -0.053 0.000 1.028 69 Q CA 0.769 56.549 55.803 -0.038 0.000 0.910 69 Q CB 0.559 29.275 28.738 -0.036 0.000 1.276 69 Q HN 0.479 nan 8.270 nan 0.000 0.489 70 T N -2.643 111.881 114.554 -0.051 0.000 3.145 70 T HA 0.036 4.387 4.350 0.001 0.000 0.255 70 T C 0.428 175.057 174.700 -0.120 0.000 1.039 70 T CA -0.310 61.742 62.100 -0.081 0.000 0.928 70 T CB -0.079 68.756 68.868 -0.056 0.000 1.029 70 T HN 0.611 nan 8.240 nan 0.000 0.554 71 N N 0.637 119.288 118.700 -0.081 0.000 2.376 71 N HA 0.164 4.904 4.740 0.001 0.000 0.249 71 N C -0.495 174.923 175.510 -0.154 0.000 1.140 71 N CA -0.456 52.567 53.050 -0.045 0.000 0.870 71 N CB -0.744 37.812 38.487 0.116 0.000 1.124 71 N HN 0.273 nan 8.380 nan 0.000 0.505 72 c N 0.578 118.977 118.600 -0.334 0.000 2.365 72 c HA 0.595 5.165 4.570 0.001 0.000 0.349 72 c C -0.694 173.037 174.090 -0.597 0.000 1.191 72 c CA -0.364 55.796 56.329 -0.282 0.000 2.114 72 c CB -0.169 42.243 42.510 -0.164 0.000 2.367 72 c HN 0.434 nan 8.230 nan 0.000 0.530 73 Y N 0.842 121.067 120.300 -0.124 0.000 2.457 73 Y HA 0.452 5.003 4.550 0.001 0.000 0.343 73 Y C -0.039 175.767 175.900 -0.156 0.000 0.994 73 Y CA -0.474 57.546 58.100 -0.133 0.000 1.031 73 Y CB 1.120 39.491 38.460 -0.148 0.000 1.246 73 Y HN 0.573 nan 8.280 nan 0.000 0.449 74 Q N 2.312 122.103 119.800 -0.016 0.000 2.256 74 Q HA 0.456 4.796 4.340 0.001 0.000 0.257 74 Q C -0.518 175.448 176.000 -0.056 0.000 0.936 74 Q CA -0.763 55.012 55.803 -0.048 0.000 0.903 74 Q CB 1.461 30.163 28.738 -0.061 0.000 1.263 74 Q HN 0.847 nan 8.270 nan 0.000 0.440 75 S N 3.172 118.871 115.700 -0.002 0.000 2.562 75 S HA 0.048 4.519 4.470 0.001 0.000 0.281 75 S C 0.515 175.220 174.600 0.175 0.000 1.333 75 S CA -0.343 57.869 58.200 0.021 0.000 1.052 75 S CB 0.325 63.575 63.200 0.082 0.000 0.884 75 S HN 0.634 nan 8.310 nan 0.000 0.506 76 Y N 2.159 122.540 120.300 0.136 0.000 2.242 76 Y HA 0.075 4.626 4.550 0.001 0.000 0.291 76 Y C 1.638 177.690 175.900 0.253 0.000 1.137 76 Y CA 0.220 58.402 58.100 0.137 0.000 1.181 76 Y CB -0.751 37.759 38.460 0.083 0.000 0.989 76 Y HN 0.593 nan 8.280 nan 0.000 0.527 77 S N -0.485 115.419 115.700 0.341 0.000 2.690 77 S HA 0.380 4.851 4.470 0.001 0.000 0.291 77 S C 0.213 174.781 174.600 -0.052 0.000 1.138 77 S CA -0.719 57.577 58.200 0.161 0.000 1.013 77 S CB 1.363 64.624 63.200 0.101 0.000 1.053 77 S HN 0.286 nan 8.310 nan 0.000 0.539 78 T N 0.054 114.432 114.554 -0.294 0.000 2.899 78 T HA 0.622 4.973 4.350 0.001 0.000 0.295 78 T C -0.220 174.411 174.700 -0.116 0.000 1.033 78 T CA -0.556 61.313 62.100 -0.384 0.000 1.084 78 T CB 0.043 68.705 68.868 -0.345 0.000 0.979 78 T HN 0.486 nan 8.240 nan 0.000 0.532 79 M N 1.542 121.107 119.600 -0.058 0.000 2.591 79 M HA 0.389 4.869 4.480 0.001 0.000 0.306 79 M C 0.095 176.412 176.300 0.029 0.000 1.190 79 M CA -0.966 54.340 55.300 0.010 0.000 0.889 79 M CB 2.544 35.172 32.600 0.046 0.000 1.728 79 M HN 0.708 nan 8.290 nan 0.000 0.458 80 S N 3.007 118.742 115.700 0.058 0.000 2.465 80 S HA 0.538 5.008 4.470 0.001 0.000 0.280 80 S C -0.605 174.069 174.600 0.123 0.000 1.232 80 S CA -0.545 57.716 58.200 0.102 0.000 1.066 80 S CB -0.479 62.800 63.200 0.132 0.000 0.929 80 S HN 0.552 nan 8.310 nan 0.000 0.494 81 I N 1.805 122.435 120.570 0.101 0.000 3.145 81 I HA 0.728 4.898 4.170 0.001 0.000 0.313 81 I C -0.872 175.291 176.117 0.077 0.000 1.122 81 I CA -0.833 60.465 61.300 -0.005 0.000 0.987 81 I CB 2.495 40.488 38.000 -0.011 0.000 1.236 81 I HN 0.303 nan 8.210 nan 0.000 0.453 82 T N 1.536 116.116 114.554 0.044 0.000 2.890 82 T HA 0.338 4.688 4.350 0.001 0.000 0.295 82 T C -1.213 173.545 174.700 0.097 0.000 0.993 82 T CA -0.393 61.789 62.100 0.138 0.000 0.979 82 T CB 0.992 70.015 68.868 0.258 0.000 0.967 82 T HN 0.501 nan 8.240 nan 0.000 0.441 83 D N 2.093 122.535 120.400 0.069 0.000 2.249 83 D HA 0.350 4.990 4.640 0.001 0.000 0.246 83 D C -0.371 175.983 176.300 0.090 0.000 1.114 83 D CA -0.175 53.849 54.000 0.039 0.000 0.854 83 D CB 1.046 41.870 40.800 0.039 0.000 1.132 83 D HN 0.481 nan 8.370 nan 0.000 0.461 84 c N 3.105 121.745 118.600 0.066 0.000 2.322 84 c HA 0.596 5.167 4.570 0.001 0.000 0.324 84 c C 0.485 174.674 174.090 0.165 0.000 1.284 84 c CA -0.786 55.613 56.329 0.116 0.000 1.606 84 c CB 0.416 42.934 42.510 0.014 0.000 2.251 84 c HN 0.525 nan 8.230 nan 0.000 0.502 85 R N 2.121 122.777 120.500 0.259 0.000 2.538 85 R HA 0.300 4.641 4.340 0.001 0.000 0.292 85 R C -0.545 175.888 176.300 0.221 0.000 1.008 85 R CA -0.324 55.914 56.100 0.230 0.000 0.896 85 R CB 1.121 31.492 30.300 0.119 0.000 1.187 85 R HN 0.902 nan 8.270 nan 0.000 0.440 86 E N 2.421 122.682 120.200 0.103 0.000 2.465 86 E HA -0.029 4.322 4.350 0.001 0.000 0.260 86 E C -0.198 176.338 176.600 -0.106 0.000 0.980 86 E CA 0.259 56.514 56.400 -0.242 0.000 0.927 86 E CB 0.718 30.247 29.700 -0.285 0.000 0.934 86 E HN 0.627 nan 8.360 nan 0.000 0.459 87 T N 0.936 115.414 114.554 -0.126 0.000 2.766 87 T HA 0.189 4.540 4.350 0.001 0.000 0.295 87 T C 1.241 175.908 174.700 -0.054 0.000 1.024 87 T CA -0.344 61.723 62.100 -0.055 0.000 1.018 87 T CB 1.266 70.109 68.868 -0.042 0.000 1.002 87 T HN 0.510 nan 8.240 nan 0.000 0.532 88 G N -0.350 108.433 108.800 -0.028 0.000 2.776 88 G HA2 0.148 4.108 3.960 0.001 0.000 0.209 88 G HA3 0.148 4.108 3.960 0.001 0.000 0.209 88 G C 0.806 175.691 174.900 -0.025 0.000 1.145 88 G CA 0.331 45.418 45.100 -0.022 0.000 0.791 88 G HN 1.081 nan 8.290 nan 0.000 0.530 89 S N -1.051 114.629 115.700 -0.033 0.000 2.794 89 S HA 0.407 4.878 4.470 0.001 0.000 0.244 89 S C 0.953 175.528 174.600 -0.042 0.000 1.045 89 S CA 0.336 58.518 58.200 -0.029 0.000 1.114 89 S CB 0.632 63.821 63.200 -0.019 0.000 1.085 89 S HN 0.107 nan 8.310 nan 0.000 0.488 90 S N 2.078 117.738 115.700 -0.065 0.000 2.341 90 S HA 0.233 4.704 4.470 0.001 0.000 0.204 90 S C 0.337 174.907 174.600 -0.051 0.000 1.038 90 S CA 1.203 59.350 58.200 -0.089 0.000 1.013 90 S CB -0.435 62.661 63.200 -0.173 0.000 0.994 90 S HN 0.782 nan 8.310 nan 0.000 0.430 91 K N 0.219 120.601 120.400 -0.030 0.000 6.958 91 K HA -0.200 4.120 4.320 0.001 0.000 0.778 91 K C -1.062 175.569 176.600 0.053 0.000 2.415 91 K CA 0.671 56.969 56.287 0.019 0.000 1.749 91 K CB -1.944 30.561 32.500 0.009 0.000 2.102 91 K HN 0.496 nan 8.250 nan 0.000 0.285 92 Y N 6.839 127.119 120.300 -0.033 0.000 2.550 92 Y HA 0.225 4.775 4.550 0.001 0.000 0.343 92 Y C -0.911 174.982 175.900 -0.012 0.000 1.245 92 Y CA -0.513 57.577 58.100 -0.018 0.000 1.462 92 Y CB 0.723 39.178 38.460 -0.009 0.000 1.340 92 Y HN 0.615 nan 8.280 nan 0.000 0.604 93 P HA -0.036 nan 4.420 nan 0.000 0.236 93 P C -0.868 176.228 177.300 -0.340 0.000 1.177 93 P CA 0.810 63.286 63.100 -1.041 0.000 0.773 93 P CB 0.093 31.255 31.700 -0.897 0.000 0.878 94 N N 0.373 118.967 118.700 -0.176 0.000 2.807 94 N HA 0.130 4.870 4.740 0.001 0.000 0.259 94 N C -0.447 175.043 175.510 -0.034 0.000 1.149 94 N CA -0.293 52.710 53.050 -0.078 0.000 1.042 94 N CB -0.349 38.099 38.487 -0.066 0.000 1.367 94 N HN 0.104 nan 8.380 nan 0.000 0.516 95 c N 1.982 120.589 118.600 0.013 0.000 2.555 95 c HA 0.518 5.089 4.570 0.001 0.000 0.385 95 c C 1.069 175.122 174.090 -0.062 0.000 1.296 95 c CA -1.021 55.298 56.329 -0.015 0.000 1.757 95 c CB -1.514 41.083 42.510 0.145 0.000 2.445 95 c HN 0.595 nan 8.230 nan 0.000 0.571 96 A N 4.006 126.694 122.820 -0.221 0.000 2.304 96 A HA 0.818 5.138 4.320 0.001 0.000 0.323 96 A C -1.086 176.296 177.584 -0.337 0.000 1.195 96 A CA -0.314 51.637 52.037 -0.143 0.000 0.826 96 A CB 0.515 19.468 19.000 -0.078 0.000 1.184 96 A HN 0.821 nan 8.150 nan 0.000 0.496 97 Y N 0.522 120.842 120.300 0.033 0.000 2.570 97 Y HA 0.562 5.113 4.550 0.001 0.000 0.345 97 Y C 0.262 176.191 175.900 0.049 0.000 1.014 97 Y CA -0.718 57.408 58.100 0.044 0.000 1.063 97 Y CB 2.153 40.647 38.460 0.056 0.000 1.272 97 Y HN 0.652 nan 8.280 nan 0.000 0.477 98 K N 1.001 121.535 120.400 0.224 0.000 2.206 98 K HA 0.497 4.818 4.320 0.001 0.000 0.264 98 K C -1.201 175.501 176.600 0.170 0.000 0.967 98 K CA -0.405 55.972 56.287 0.151 0.000 0.844 98 K CB 1.140 33.700 32.500 0.099 0.000 1.099 98 K HN 0.727 nan 8.250 nan 0.000 0.441 99 T N 2.541 117.184 114.554 0.149 0.000 2.799 99 T HA 0.278 4.629 4.350 0.001 0.000 0.286 99 T C -0.804 173.955 174.700 0.100 0.000 0.973 99 T CA -0.254 61.938 62.100 0.154 0.000 1.035 99 T CB 1.308 70.283 68.868 0.178 0.000 0.932 99 T HN 0.494 nan 8.240 nan 0.000 0.469 100 T N 4.250 118.859 114.554 0.092 0.000 2.965 100 T HA 0.283 4.634 4.350 0.001 0.000 0.306 100 T C -0.226 174.502 174.700 0.047 0.000 0.991 100 T CA -0.770 61.365 62.100 0.059 0.000 1.001 100 T CB 1.154 70.057 68.868 0.058 0.000 0.984 100 T HN 0.511 nan 8.240 nan 0.000 0.446 101 Q N 1.638 121.451 119.800 0.021 0.000 2.373 101 Q HA 0.705 5.046 4.340 0.001 0.000 0.255 101 Q C -0.182 175.833 176.000 0.025 0.000 0.980 101 Q CA -0.505 55.305 55.803 0.012 0.000 0.882 101 Q CB 1.075 29.797 28.738 -0.025 0.000 1.249 101 Q HN 0.805 nan 8.270 nan 0.000 0.438 102 A N 2.427 125.268 122.820 0.036 0.000 2.601 102 A HA 0.540 4.860 4.320 0.001 0.000 0.291 102 A C -1.550 176.053 177.584 0.032 0.000 1.075 102 A CA -0.921 51.136 52.037 0.032 0.000 0.671 102 A CB 1.529 20.552 19.000 0.039 0.000 1.277 102 A HN 0.706 nan 8.150 nan 0.000 0.417 103 N N 1.290 120.000 118.700 0.017 0.000 2.623 103 N HA 0.431 5.172 4.740 0.001 0.000 0.256 103 N C -1.306 174.189 175.510 -0.026 0.000 1.045 103 N CA -0.153 52.895 53.050 -0.003 0.000 0.863 103 N CB 1.459 39.938 38.487 -0.014 0.000 1.182 103 N HN 0.600 nan 8.380 nan 0.000 0.523 104 K N 0.352 120.737 120.400 -0.024 0.000 2.495 104 K HA 0.410 4.730 4.320 0.001 0.000 0.268 104 K C -0.683 175.886 176.600 -0.052 0.000 1.008 104 K CA -0.780 55.488 56.287 -0.032 0.000 0.882 104 K CB 2.132 34.667 32.500 0.059 0.000 1.443 104 K HN 0.350 nan 8.250 nan 0.000 0.447 105 H N 1.290 120.389 119.070 0.047 0.000 2.629 105 H HA 0.247 4.803 4.556 0.001 0.000 0.357 105 H C 0.071 175.409 175.328 0.016 0.000 1.121 105 H CA 0.113 56.181 56.048 0.035 0.000 1.406 105 H CB 0.717 30.495 29.762 0.026 0.000 1.456 105 H HN 0.472 nan 8.280 nan 0.000 0.579 106 I N -0.294 120.340 120.570 0.106 0.000 2.693 106 I HA 0.530 4.700 4.170 0.001 0.000 0.303 106 I C -0.623 175.394 176.117 -0.166 0.000 1.025 106 I CA -0.991 60.281 61.300 -0.046 0.000 1.086 106 I CB 1.971 39.996 38.000 0.041 0.000 1.268 106 I HN 0.311 nan 8.210 nan 0.000 0.440 107 I N 5.629 125.962 120.570 -0.394 0.000 2.418 107 I HA 0.529 4.699 4.170 0.001 0.000 0.287 107 I C -0.531 175.312 176.117 -0.457 0.000 1.008 107 I CA -0.927 60.183 61.300 -0.316 0.000 1.104 107 I CB 1.977 39.831 38.000 -0.243 0.000 1.264 107 I HN 0.572 nan 8.210 nan 0.000 0.438 108 V N 2.665 122.420 119.914 -0.264 0.000 2.962 108 V HA 0.920 5.041 4.120 0.001 0.000 0.313 108 V C -0.223 175.812 176.094 -0.099 0.000 1.099 108 V CA -0.755 61.407 62.300 -0.230 0.000 0.971 108 V CB 1.777 33.465 31.823 -0.224 0.000 1.028 108 V HN 0.740 nan 8.190 nan 0.000 0.430 109 A N 1.936 124.725 122.820 -0.051 0.000 2.290 109 A HA 0.763 5.084 4.320 0.001 0.000 0.310 109 A C -0.070 177.446 177.584 -0.112 0.000 1.202 109 A CA -0.328 51.706 52.037 -0.004 0.000 0.837 109 A CB 0.392 19.444 19.000 0.087 0.000 1.139 109 A HN 1.163 nan 8.150 nan 0.000 0.509 110 c N 1.267 119.777 118.600 -0.151 0.000 2.435 110 c HA 0.916 5.486 4.570 0.001 0.000 0.333 110 c C 0.170 173.989 174.090 -0.452 0.000 1.202 110 c CA -0.367 55.667 56.329 -0.492 0.000 1.830 110 c CB 0.913 42.831 42.510 -0.987 0.000 2.326 110 c HN 0.999 nan 8.230 nan 0.000 0.507 111 E N 0.216 120.171 120.200 -0.408 0.000 2.396 111 E HA 0.505 4.856 4.350 0.001 0.000 0.280 111 E C -0.340 176.294 176.600 0.056 0.000 1.065 111 E CA 0.278 56.657 56.400 -0.035 0.000 0.831 111 E CB 1.861 31.562 29.700 0.002 0.000 1.272 111 E HN 1.471 nan 8.360 nan 0.000 0.443 112 G N 2.041 110.943 108.800 0.170 0.000 2.760 112 G HA2 -0.231 3.729 3.960 0.001 0.000 0.246 112 G HA3 -0.231 3.729 3.960 0.001 0.000 0.246 112 G C -0.927 174.061 174.900 0.146 0.000 1.359 112 G CA -0.131 45.041 45.100 0.120 0.000 0.861 112 G HN 0.642 nan 8.290 nan 0.000 0.541 113 N N 0.980 119.728 118.700 0.080 0.000 2.531 113 N HA 0.518 5.258 4.740 0.001 0.000 0.268 113 N C -1.800 173.735 175.510 0.042 0.000 1.023 113 N CA -1.127 51.960 53.050 0.062 0.000 0.896 113 N CB 1.291 39.799 38.487 0.036 0.000 1.233 113 N HN 0.705 nan 8.380 nan 0.000 0.512 114 P HA -0.010 nan 4.420 nan 0.000 0.269 114 P C -1.071 176.284 177.300 0.092 0.000 1.209 114 P CA -0.037 63.096 63.100 0.055 0.000 0.776 114 P CB 0.682 32.399 31.700 0.029 0.000 0.876 115 Y N 3.129 123.396 120.300 -0.056 0.000 2.640 115 Y HA 0.299 4.849 4.550 0.001 0.000 0.355 115 Y C 0.242 176.076 175.900 -0.111 0.000 1.088 115 Y CA -0.310 57.744 58.100 -0.077 0.000 1.443 115 Y CB -0.450 37.956 38.460 -0.090 0.000 1.224 115 Y HN 0.245 nan 8.280 nan 0.000 0.516 116 V N 3.823 123.597 119.914 -0.232 0.000 3.141 116 V HA 0.753 4.874 4.120 0.001 0.000 0.312 116 V C -2.922 172.928 176.094 -0.407 0.000 1.157 116 V CA -3.421 58.708 62.300 -0.285 0.000 1.041 116 V CB 1.993 33.722 31.823 -0.157 0.000 1.071 116 V HN 0.404 nan 8.190 nan 0.000 0.441 117 P HA 0.276 nan 4.420 nan 0.000 0.268 117 P C 0.381 177.287 177.300 -0.657 0.000 1.204 117 P CA 0.359 63.009 63.100 -0.750 0.000 0.768 117 P CB 0.929 31.834 31.700 -1.325 0.000 0.842 118 V N -0.435 119.271 119.914 -0.346 0.000 3.398 118 V HA 0.407 4.528 4.120 0.001 0.000 0.298 118 V C -0.176 176.071 176.094 0.256 0.000 1.496 118 V CA 0.179 62.470 62.300 -0.016 0.000 1.044 118 V CB -0.687 31.140 31.823 0.006 0.000 0.880 118 V HN 0.561 nan 8.190 nan 0.000 0.443 119 H N -0.098 119.045 119.070 0.121 0.000 3.086 119 H HA 0.545 5.102 4.556 0.001 0.000 0.353 119 H C -2.044 173.441 175.328 0.261 0.000 1.134 119 H CA -0.852 55.351 56.048 0.257 0.000 1.248 119 H CB 1.827 31.650 29.762 0.102 0.000 1.878 119 H HN 0.154 nan 8.280 nan 0.000 0.527 120 F N 4.773 124.426 119.950 -0.494 0.000 2.371 120 F HA 0.226 4.753 4.527 0.001 0.000 0.363 120 F C 0.567 175.894 175.800 -0.789 0.000 1.122 120 F CA -0.189 57.480 58.000 -0.552 0.000 1.129 120 F CB 0.793 39.188 39.000 -1.008 0.000 1.173 120 F HN 0.769 nan 8.300 nan 0.000 0.489 121 D N 3.591 123.547 120.400 -0.739 0.000 2.149 121 D HA 0.329 4.969 4.640 0.001 0.000 0.206 121 D C -0.032 176.112 176.300 -0.260 0.000 0.967 121 D CA 1.355 55.144 54.000 -0.352 0.000 0.848 121 D CB 0.411 41.122 40.800 -0.148 0.000 0.998 121 D HN 0.598 nan 8.370 nan 0.000 0.474 122 A N -1.306 121.211 122.820 -0.505 0.000 2.490 122 A HA 0.553 4.873 4.320 0.001 0.000 0.292 122 A C -1.431 175.999 177.584 -0.256 0.000 1.047 122 A CA -0.265 51.650 52.037 -0.203 0.000 0.632 122 A CB 0.640 19.591 19.000 -0.082 0.000 1.323 122 A HN 0.162 nan 8.150 nan 0.000 0.448 123 S N -0.317 115.411 115.700 0.048 0.000 2.500 123 S HA 0.835 5.305 4.470 0.001 0.000 0.301 123 S C -0.599 174.047 174.600 0.077 0.000 1.092 123 S CA -0.508 57.756 58.200 0.105 0.000 1.030 123 S CB 1.317 64.658 63.200 0.235 0.000 1.031 123 S HN 1.470 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.970 119.914 0.093 0.000 2.409 124 V HA 0.000 4.120 4.120 0.001 0.000 0.244 124 V CA 0.000 62.358 62.300 0.097 0.000 1.235 124 V CB 0.000 31.855 31.823 0.054 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556