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 1wbu_1_A 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 0.016 0.000 1.064 2 E N 2.926 123.138 120.200 0.021 0.000 2.652 2 E HA -0.049 4.302 4.350 0.001 0.000 0.255 2 E C -0.210 176.410 176.600 0.033 0.000 0.952 2 E CA 0.672 57.088 56.400 0.026 0.000 0.947 2 E CB 0.453 30.168 29.700 0.025 0.000 0.912 2 E HN 0.607 nan 8.360 nan 0.000 0.489 3 T N 1.544 116.120 114.554 0.037 0.000 2.813 3 T HA 0.285 4.636 4.350 0.001 0.000 0.297 3 T C 1.269 176.002 174.700 0.056 0.000 1.036 3 T CA -0.233 61.892 62.100 0.041 0.000 1.044 3 T CB 1.507 70.398 68.868 0.038 0.000 0.993 3 T HN 0.514 nan 8.240 nan 0.000 0.535 4 A N 1.399 124.253 122.820 0.057 0.000 1.940 4 A HA 0.142 4.463 4.320 0.001 0.000 0.219 4 A C 2.652 180.304 177.584 0.114 0.000 1.176 4 A CA 1.861 53.946 52.037 0.081 0.000 0.631 4 A CB -1.525 17.512 19.000 0.062 0.000 0.814 4 A HN 1.245 nan 8.150 nan 0.000 0.446 5 A N -0.288 122.582 122.820 0.083 0.000 1.898 5 A HA 0.221 4.542 4.320 0.001 0.000 0.216 5 A C 2.487 180.163 177.584 0.153 0.000 1.181 5 A CA 1.896 53.992 52.037 0.098 0.000 0.620 5 A CB -0.939 18.085 19.000 0.040 0.000 0.819 5 A HN 1.032 nan 8.150 nan 0.000 0.442 6 A N -0.124 122.760 122.820 0.106 0.000 1.933 6 A HA -0.152 4.169 4.320 0.001 0.000 0.218 6 A C 2.113 179.755 177.584 0.096 0.000 1.175 6 A CA 1.977 54.070 52.037 0.093 0.000 0.628 6 A CB -0.432 18.603 19.000 0.059 0.000 0.814 6 A HN 0.561 nan 8.150 nan 0.000 0.444 7 K N -1.393 119.068 120.400 0.101 0.000 2.057 7 K HA -0.168 4.153 4.320 0.001 0.000 0.207 7 K C 1.789 178.445 176.600 0.093 0.000 1.049 7 K CA 1.654 57.987 56.287 0.076 0.000 0.931 7 K CB -0.367 32.182 32.500 0.081 0.000 0.714 7 K HN 0.383 nan 8.250 nan 0.000 0.440 8 F N 2.258 122.247 119.950 0.065 0.000 2.095 8 F HA -0.213 4.314 4.527 0.000 0.000 0.298 8 F C 1.859 177.719 175.800 0.100 0.000 1.104 8 F CA 1.911 59.994 58.000 0.137 0.000 1.232 8 F CB -0.086 38.993 39.000 0.132 0.000 0.987 8 F HN 0.160 nan 8.300 nan 0.000 0.475 9 E N -0.127 120.177 120.200 0.174 0.000 2.058 9 E HA -0.284 4.067 4.350 0.001 0.000 0.194 9 E C 2.365 178.940 176.600 -0.040 0.000 0.997 9 E CA 1.355 57.797 56.400 0.071 0.000 0.801 9 E CB -0.336 29.444 29.700 0.134 0.000 0.746 9 E HN 0.400 nan 8.360 nan 0.000 0.450 10 R N 0.972 121.451 120.500 -0.035 0.000 2.081 10 R HA -0.184 4.156 4.340 0.001 0.000 0.235 10 R C 2.144 178.365 176.300 -0.131 0.000 1.131 10 R CA 1.640 57.709 56.100 -0.051 0.000 0.960 10 R CB 0.032 30.310 30.300 -0.037 0.000 0.856 10 R HN 0.199 nan 8.270 nan 0.000 0.436 11 Q N -1.697 117.908 119.800 -0.326 0.000 2.245 11 Q HA -0.099 4.242 4.340 0.001 0.000 0.201 11 Q C 0.763 176.129 176.000 -1.057 0.000 0.955 11 Q CA 1.339 56.726 55.803 -0.693 0.000 0.870 11 Q CB 0.384 28.572 28.738 -0.916 0.000 0.945 11 Q HN 0.643 nan 8.270 nan 0.000 0.461 12 H N -2.471 116.263 119.070 -0.559 0.000 3.622 12 H HA 0.222 4.779 4.556 0.001 0.000 0.259 12 H C -0.267 174.844 175.328 -0.362 0.000 1.145 12 H CA -0.407 55.203 56.048 -0.731 0.000 1.178 12 H CB 0.931 30.023 29.762 -1.116 0.000 1.542 12 H HN -0.002 nan 8.280 nan 0.000 0.586 13 M N 1.419 120.972 119.600 -0.077 0.000 2.157 13 M HA 0.227 4.708 4.480 0.001 0.000 0.354 13 M C -0.868 175.522 176.300 0.150 0.000 1.170 13 M CA -0.233 55.101 55.300 0.057 0.000 1.060 13 M CB 1.078 33.721 32.600 0.071 0.000 1.615 13 M HN 0.106 nan 8.290 nan 0.000 0.460 14 D N 1.057 121.550 120.400 0.154 0.000 2.517 14 D HA 0.302 4.942 4.640 0.001 0.000 0.263 14 D C 0.055 176.489 176.300 0.223 0.000 1.233 14 D CA -0.036 54.067 54.000 0.172 0.000 0.849 14 D CB 0.792 41.709 40.800 0.195 0.000 1.261 14 D HN 0.417 nan 8.370 nan 0.000 0.516 15 S N -0.280 115.505 115.700 0.142 0.000 2.561 15 S HA -0.054 4.417 4.470 0.001 0.000 0.225 15 S C 1.818 176.472 174.600 0.090 0.000 0.977 15 S CA 0.194 58.468 58.200 0.123 0.000 0.926 15 S CB 0.193 63.446 63.200 0.088 0.000 0.769 15 S HN 0.378 nan 8.310 nan 0.000 0.533 16 S N 0.762 116.509 115.700 0.078 0.000 2.423 16 S HA 0.000 4.471 4.470 0.001 0.000 0.231 16 S C 1.064 175.669 174.600 0.008 0.000 1.014 16 S CA 0.739 58.961 58.200 0.036 0.000 0.965 16 S CB 0.027 63.242 63.200 0.026 0.000 0.785 16 S HN 0.570 nan 8.310 nan 0.000 0.495 17 T N 0.171 114.723 114.554 -0.005 0.000 2.908 17 T HA 0.392 4.743 4.350 0.001 0.000 0.290 17 T C 0.941 175.501 174.700 -0.234 0.000 1.034 17 T CA -0.287 61.735 62.100 -0.131 0.000 1.010 17 T CB 1.685 70.430 68.868 -0.205 0.000 1.068 17 T HN 0.092 nan 8.240 nan 0.000 0.481 18 S N 1.647 117.199 115.700 -0.248 0.000 2.528 18 S HA 0.605 5.076 4.470 0.001 0.000 0.219 18 S C 0.580 174.990 174.600 -0.317 0.000 0.985 18 S CA 0.192 58.280 58.200 -0.188 0.000 0.914 18 S CB -0.022 63.116 63.200 -0.104 0.000 0.776 18 S HN 1.288 nan 8.310 nan 0.000 0.526 19 A N 0.194 122.658 122.820 -0.593 0.000 2.586 19 A HA 0.687 5.008 4.320 0.001 0.000 0.298 19 A C -0.265 176.955 177.584 -0.607 0.000 1.013 19 A CA -0.544 51.165 52.037 -0.546 0.000 0.707 19 A CB -0.280 18.589 19.000 -0.219 0.000 1.276 19 A HN 1.369 nan 8.150 nan 0.000 0.414 20 A N 1.860 124.354 122.820 -0.544 0.000 2.453 20 A HA 0.301 4.622 4.320 0.001 0.000 0.293 20 A C 1.713 179.051 177.584 -0.409 0.000 1.022 20 A CA 1.164 52.825 52.037 -0.627 0.000 1.078 20 A CB -1.031 17.790 19.000 -0.298 0.000 0.846 20 A HN 2.288 nan 8.150 nan 0.000 0.473 21 S N 2.225 117.674 115.700 -0.418 0.000 2.369 21 S HA -0.115 4.356 4.470 0.001 0.000 0.225 21 S C 1.027 175.587 174.600 -0.068 0.000 1.043 21 S CA 1.500 59.609 58.200 -0.152 0.000 1.074 21 S CB -0.739 62.457 63.200 -0.007 0.000 0.962 21 S HN 2.229 nan 8.310 nan 0.000 0.433 22 S N -0.596 115.106 115.700 0.003 0.000 2.688 22 S HA 0.580 5.051 4.470 0.001 0.000 0.275 22 S C 0.767 175.406 174.600 0.065 0.000 1.175 22 S CA -0.134 58.083 58.200 0.028 0.000 0.818 22 S CB 1.066 64.288 63.200 0.036 0.000 1.157 22 S HN 0.593 nan 8.310 nan 0.000 0.482 23 S N 0.747 116.477 115.700 0.050 0.000 2.442 23 S HA -0.168 4.303 4.470 0.001 0.000 0.236 23 S C 0.969 175.618 174.600 0.082 0.000 1.007 23 S CA 1.459 59.695 58.200 0.060 0.000 0.965 23 S CB -1.174 62.049 63.200 0.039 0.000 0.773 23 S HN 0.968 nan 8.310 nan 0.000 0.504 24 N N -0.314 118.432 118.700 0.077 0.000 2.251 24 N HA 0.108 4.848 4.740 0.001 0.000 0.217 24 N C 0.839 176.387 175.510 0.062 0.000 1.124 24 N CA -0.544 52.544 53.050 0.064 0.000 0.843 24 N CB -0.587 37.918 38.487 0.031 0.000 1.024 24 N HN 0.406 nan 8.380 nan 0.000 0.501 25 Y N 0.697 120.981 120.300 -0.025 0.000 2.097 25 Y HA -0.285 4.267 4.550 0.002 0.000 0.282 25 Y C 1.847 177.697 175.900 -0.084 0.000 1.152 25 Y CA 1.692 59.753 58.100 -0.065 0.000 1.136 25 Y CB -0.554 37.870 38.460 -0.059 0.000 0.975 25 Y HN 0.235 nan 8.280 nan 0.000 0.498 26 C N 1.002 120.308 119.300 0.009 0.000 2.429 26 C HA -0.195 4.266 4.460 0.001 0.000 0.277 26 C C 2.507 177.397 174.990 -0.166 0.000 1.262 26 C CA 1.207 60.162 59.018 -0.106 0.000 1.733 26 C CB -1.451 26.344 27.740 0.091 0.000 2.010 26 C HN 0.644 nan 8.230 nan 0.000 0.483 27 N N 0.912 119.611 118.700 -0.002 0.000 2.061 27 N HA -0.174 4.567 4.740 0.001 0.000 0.193 27 N C 1.768 177.236 175.510 -0.070 0.000 1.030 27 N CA 1.532 54.610 53.050 0.048 0.000 0.856 27 N CB -0.541 37.986 38.487 0.066 0.000 1.023 27 N HN 0.682 nan 8.380 nan 0.000 0.424 28 Q N -0.564 119.145 119.800 -0.152 0.000 2.083 28 Q HA 0.097 4.438 4.340 0.001 0.000 0.198 28 Q C 1.958 177.791 176.000 -0.278 0.000 0.969 28 Q CA 0.811 56.501 55.803 -0.189 0.000 0.838 28 Q CB 0.021 28.645 28.738 -0.190 0.000 0.900 28 Q HN 0.285 nan 8.270 nan 0.000 0.436 29 M N -0.210 119.108 119.600 -0.470 0.000 2.156 29 M HA -0.051 4.429 4.480 0.001 0.000 0.264 29 M C 2.063 178.188 176.300 -0.293 0.000 1.067 29 M CA 1.167 56.120 55.300 -0.579 0.000 1.131 29 M CB -0.536 31.328 32.600 -1.227 0.000 1.368 29 M HN 0.297 nan 8.290 nan 0.000 0.416 30 M N 0.046 119.493 119.600 -0.255 0.000 2.149 30 M HA -0.203 4.278 4.480 0.001 0.000 0.261 30 M C 2.066 178.296 176.300 -0.116 0.000 1.064 30 M CA 1.556 56.731 55.300 -0.208 0.000 1.102 30 M CB -1.273 30.989 32.600 -0.563 0.000 1.369 30 M HN 0.289 nan 8.290 nan 0.000 0.408 31 K N 0.263 120.598 120.400 -0.107 0.000 2.044 31 K HA -0.093 4.228 4.320 0.001 0.000 0.204 31 K C 2.128 178.685 176.600 -0.072 0.000 1.049 31 K CA 1.682 57.930 56.287 -0.065 0.000 0.945 31 K CB 0.058 32.523 32.500 -0.058 0.000 0.724 31 K HN 0.339 nan 8.250 nan 0.000 0.440 32 S N 0.464 116.101 115.700 -0.104 0.000 2.402 32 S HA -0.023 4.448 4.470 0.001 0.000 0.229 32 S C 1.634 176.190 174.600 -0.073 0.000 1.021 32 S CA 0.387 58.530 58.200 -0.095 0.000 0.974 32 S CB -0.148 62.976 63.200 -0.127 0.000 0.800 32 S HN 0.224 nan 8.310 nan 0.000 0.484 33 R N 1.903 122.362 120.500 -0.068 0.000 2.325 33 R HA 0.251 4.592 4.340 0.001 0.000 0.214 33 R C -0.082 176.198 176.300 -0.034 0.000 0.961 33 R CA -0.061 56.020 56.100 -0.033 0.000 1.086 33 R CB -1.346 28.972 30.300 0.031 0.000 1.037 33 R HN 0.469 nan 8.270 nan 0.000 0.493 34 N N 0.879 119.559 118.700 -0.033 0.000 2.727 34 N HA -0.178 4.563 4.740 0.001 0.000 0.251 34 N C 0.083 175.583 175.510 -0.017 0.000 1.040 34 N CA 0.526 53.565 53.050 -0.019 0.000 0.712 34 N CB -1.180 37.299 38.487 -0.013 0.000 0.912 34 N HN 0.301 nan 8.380 nan 0.000 0.545 35 L N -0.786 120.424 121.223 -0.022 0.000 2.693 35 L HA 0.118 4.459 4.340 0.001 0.000 0.235 35 L C 1.652 178.548 176.870 0.044 0.000 1.127 35 L CA 0.810 55.637 54.840 -0.022 0.000 0.914 35 L CB 0.307 42.315 42.059 -0.084 0.000 1.193 35 L HN 0.259 nan 8.230 nan 0.000 0.502 36 T N -5.713 108.878 114.554 0.062 0.000 3.145 36 T HA 0.159 4.510 4.350 0.001 0.000 0.281 36 T C 1.456 176.244 174.700 0.146 0.000 1.003 36 T CA -0.431 61.746 62.100 0.129 0.000 0.901 36 T CB 0.349 69.275 68.868 0.097 0.000 1.112 36 T HN -0.144 nan 8.240 nan 0.000 0.535 37 K N 2.093 122.563 120.400 0.117 0.000 1.985 37 K HA -0.042 4.279 4.320 0.001 0.000 0.210 37 K C 1.113 177.856 176.600 0.238 0.000 1.047 37 K CA 1.704 58.063 56.287 0.120 0.000 0.932 37 K CB -0.151 32.390 32.500 0.068 0.000 0.716 37 K HN 0.465 nan 8.250 nan 0.000 0.439 38 D N -0.365 120.157 120.400 0.203 0.000 2.423 38 D HA 0.026 4.667 4.640 0.001 0.000 0.212 38 D C 0.694 176.989 176.300 -0.009 0.000 1.060 38 D CA 0.193 54.270 54.000 0.129 0.000 0.872 38 D CB 0.783 41.607 40.800 0.039 0.000 1.012 38 D HN 0.284 nan 8.370 nan 0.000 0.503 39 R N -1.223 119.358 120.500 0.136 0.000 2.762 39 R HA 0.510 4.851 4.340 0.001 0.000 0.271 39 R C -1.295 175.192 176.300 0.312 0.000 1.038 39 R CA -0.732 55.393 56.100 0.042 0.000 0.906 39 R CB 0.499 30.770 30.300 -0.048 0.000 1.259 39 R HN -0.219 nan 8.270 nan 0.000 0.457 40 C N 2.018 121.492 119.300 0.291 0.000 2.345 40 C HA 0.237 4.698 4.460 0.001 0.000 0.349 40 C C 0.438 175.549 174.990 0.201 0.000 1.130 40 C CA -0.317 58.854 59.018 0.256 0.000 1.574 40 C CB -1.068 26.760 27.740 0.147 0.000 2.108 40 C HN 0.679 nan 8.230 nan 0.000 0.516 41 K N 6.069 126.597 120.400 0.213 0.000 2.437 41 K HA -0.023 4.298 4.320 0.001 0.000 0.277 41 K C -0.895 175.847 176.600 0.236 0.000 1.073 41 K CA -0.495 55.886 56.287 0.157 0.000 1.105 41 K CB 0.779 33.328 32.500 0.081 0.000 0.881 41 K HN 0.417 nan 8.250 nan 0.000 0.475 42 P HA -0.108 nan 4.420 nan 0.000 0.217 42 P C -0.242 177.171 177.300 0.188 0.000 1.150 42 P CA 0.762 63.947 63.100 0.142 0.000 0.832 42 P CB 0.314 32.059 31.700 0.075 0.000 0.787 43 V N -0.209 119.786 119.914 0.134 0.000 2.733 43 V HA 0.486 4.607 4.120 0.001 0.000 0.306 43 V C -0.857 175.239 176.094 0.002 0.000 1.084 43 V CA -0.584 61.769 62.300 0.088 0.000 0.905 43 V CB 1.845 33.708 31.823 0.066 0.000 1.010 43 V HN 0.049 nan 8.190 nan 0.000 0.424 44 N N 1.255 119.908 118.700 -0.078 0.000 2.446 44 N HA 0.628 5.369 4.740 0.001 0.000 0.272 44 N C -1.304 173.991 175.510 -0.358 0.000 1.127 44 N CA -0.257 52.646 53.050 -0.244 0.000 0.896 44 N CB 2.478 40.740 38.487 -0.374 0.000 1.658 44 N HN 0.632 nan 8.380 nan 0.000 0.483 45 T N 2.257 116.482 114.554 -0.549 0.000 2.829 45 T HA 0.537 4.888 4.350 0.001 0.000 0.280 45 T C -1.062 173.185 174.700 -0.756 0.000 0.999 45 T CA -0.202 61.510 62.100 -0.647 0.000 0.983 45 T CB 0.303 68.559 68.868 -1.020 0.000 0.968 45 T HN 0.250 nan 8.240 nan 0.000 0.446 46 F N 1.571 121.337 119.950 -0.307 0.000 2.443 46 F HA 0.589 5.117 4.527 0.001 0.000 0.335 46 F C 0.054 175.576 175.800 -0.463 0.000 1.104 46 F CA -0.974 56.844 58.000 -0.303 0.000 1.013 46 F CB 1.476 40.399 39.000 -0.128 0.000 1.136 46 F HN 0.177 nan 8.300 nan 0.000 0.470 47 V N 3.307 123.106 119.914 -0.191 0.000 2.398 47 V HA 0.247 4.368 4.120 0.001 0.000 0.286 47 V C -0.230 175.744 176.094 -0.201 0.000 1.026 47 V CA -0.826 61.364 62.300 -0.183 0.000 0.868 47 V CB 1.093 32.944 31.823 0.046 0.000 0.982 47 V HN 0.635 nan 8.190 nan 0.000 0.443 48 H N 3.783 122.897 119.070 0.075 0.000 2.498 48 H HA 0.505 5.062 4.556 0.002 0.000 0.239 48 H C -0.137 175.216 175.328 0.042 0.000 1.586 48 H CA -0.231 55.843 56.048 0.043 0.000 1.164 48 H CB 0.296 30.055 29.762 -0.005 0.000 1.597 48 H HN 0.632 nan 8.280 nan 0.000 0.516 49 E N 0.553 120.830 120.200 0.128 0.000 2.431 49 E HA 0.239 4.590 4.350 0.001 0.000 0.268 49 E C 0.057 176.713 176.600 0.093 0.000 0.953 49 E CA -0.837 55.623 56.400 0.100 0.000 0.810 49 E CB 1.648 31.400 29.700 0.086 0.000 1.369 49 E HN 0.322 nan 8.360 nan 0.000 0.440 50 S N 0.092 115.838 115.700 0.076 0.000 2.579 50 S HA 0.014 4.485 4.470 0.001 0.000 0.275 50 S C 1.207 175.856 174.600 0.081 0.000 1.345 50 S CA -0.502 57.741 58.200 0.070 0.000 1.031 50 S CB 0.544 63.777 63.200 0.054 0.000 0.892 50 S HN 0.534 nan 8.310 nan 0.000 0.529 51 L N 2.744 124.016 121.223 0.082 0.000 2.079 51 L HA -0.018 4.323 4.340 0.001 0.000 0.210 51 L C 2.561 179.473 176.870 0.069 0.000 1.081 51 L CA 2.436 57.332 54.840 0.092 0.000 0.752 51 L CB -1.576 40.533 42.059 0.085 0.000 0.896 51 L HN 0.961 nan 8.230 nan 0.000 0.433 52 A N -0.819 122.033 122.820 0.052 0.000 1.877 52 A HA -0.234 4.087 4.320 0.001 0.000 0.216 52 A C 2.022 179.628 177.584 0.036 0.000 1.186 52 A CA 1.952 54.012 52.037 0.038 0.000 0.620 52 A CB -0.889 18.131 19.000 0.034 0.000 0.822 52 A HN 0.523 nan 8.150 nan 0.000 0.443 53 D N -0.485 119.943 120.400 0.046 0.000 2.144 53 D HA -0.085 4.556 4.640 0.001 0.000 0.199 53 D C 2.048 178.374 176.300 0.044 0.000 0.984 53 D CA 1.359 55.387 54.000 0.047 0.000 0.834 53 D CB -0.310 40.522 40.800 0.054 0.000 0.955 53 D HN 0.225 nan 8.370 nan 0.000 0.465 54 V N 0.633 120.585 119.914 0.063 0.000 2.379 54 V HA -0.205 3.916 4.120 0.001 0.000 0.245 54 V C 2.419 178.514 176.094 0.002 0.000 1.044 54 V CA 1.371 63.714 62.300 0.072 0.000 1.036 54 V CB -0.500 31.424 31.823 0.168 0.000 0.664 54 V HN 0.169 nan 8.190 nan 0.000 0.453 55 Q N 0.010 119.808 119.800 -0.004 0.000 2.135 55 Q HA -0.214 4.127 4.340 0.001 0.000 0.204 55 Q C 2.333 178.285 176.000 -0.081 0.000 0.981 55 Q CA 1.783 57.547 55.803 -0.065 0.000 0.856 55 Q CB -0.420 28.299 28.738 -0.032 0.000 0.902 55 Q HN 0.682 nan 8.270 nan 0.000 0.425 56 A N 0.208 123.005 122.820 -0.037 0.000 2.070 56 A HA -0.105 4.216 4.320 0.001 0.000 0.220 56 A C 2.207 179.754 177.584 -0.062 0.000 1.159 56 A CA 0.926 52.945 52.037 -0.030 0.000 0.656 56 A CB -0.400 18.606 19.000 0.010 0.000 0.800 56 A HN 0.222 nan 8.150 nan 0.000 0.453 57 V N -0.831 119.034 119.914 -0.083 0.000 2.568 57 V HA -0.313 3.808 4.120 0.001 0.000 0.253 57 V C 2.311 178.285 176.094 -0.199 0.000 1.072 57 V CA 1.804 64.037 62.300 -0.112 0.000 1.084 57 V CB -1.213 30.556 31.823 -0.091 0.000 0.676 57 V HN 0.721 nan 8.190 nan 0.000 0.469 58 c N 0.706 119.123 118.600 -0.305 0.000 2.449 58 c HA -0.028 4.543 4.570 0.001 0.000 0.283 58 c C 2.500 176.217 174.090 -0.622 0.000 1.453 58 c CA 1.056 57.010 56.329 -0.625 0.000 1.779 58 c CB -1.474 40.734 42.510 -0.503 0.000 1.779 58 c HN 0.738 nan 8.230 nan 0.000 0.546 59 S N -1.459 114.087 115.700 -0.257 0.000 2.593 59 S HA 0.206 4.677 4.470 0.001 0.000 0.236 59 S C 0.413 175.024 174.600 0.019 0.000 0.991 59 S CA -0.362 57.779 58.200 -0.098 0.000 0.963 59 S CB 0.019 63.204 63.200 -0.024 0.000 0.865 59 S HN 0.698 nan 8.310 nan 0.000 0.488 60 Q N 1.479 121.260 119.800 -0.032 0.000 3.028 60 Q HA 0.373 4.714 4.340 0.001 0.000 0.204 60 Q C -0.261 175.685 176.000 -0.090 0.000 1.155 60 Q CA -0.748 54.966 55.803 -0.149 0.000 0.447 60 Q CB 0.241 28.690 28.738 -0.482 0.000 5.412 60 Q HN 0.262 nan 8.270 nan 0.000 0.322 61 K N 2.188 122.320 120.400 -0.447 0.000 2.338 61 K HA 0.043 4.364 4.320 0.001 0.000 0.290 61 K C -0.627 175.936 176.600 -0.062 0.000 1.069 61 K CA 0.100 56.294 56.287 -0.155 0.000 0.941 61 K CB 0.056 32.436 32.500 -0.200 0.000 1.023 61 K HN 0.391 nan 8.250 nan 0.000 0.477 62 N N 3.824 122.500 118.700 -0.039 0.000 2.452 62 N HA 0.074 4.815 4.740 0.001 0.000 0.266 62 N C -0.688 174.677 175.510 -0.242 0.000 1.175 62 N CA -0.465 52.409 53.050 -0.294 0.000 0.945 62 N CB 0.643 39.018 38.487 -0.186 0.000 1.063 62 N HN 0.348 nan 8.380 nan 0.000 0.472 63 V N 0.638 120.363 119.914 -0.316 0.000 3.078 63 V HA 0.784 4.905 4.120 0.001 0.000 0.311 63 V C -0.083 175.892 176.094 -0.198 0.000 1.138 63 V CA -1.246 60.936 62.300 -0.198 0.000 1.007 63 V CB 1.075 32.807 31.823 -0.151 0.000 1.045 63 V HN 0.669 nan 8.190 nan 0.000 0.432 64 A N 1.223 123.965 122.820 -0.129 0.000 2.477 64 A HA 0.484 4.805 4.320 0.001 0.000 0.246 64 A C 0.519 178.048 177.584 -0.090 0.000 1.078 64 A CA -0.001 51.974 52.037 -0.103 0.000 0.770 64 A CB -0.459 18.500 19.000 -0.069 0.000 1.011 64 A HN 1.226 nan 8.150 nan 0.000 0.494 65 c N 2.175 120.728 118.600 -0.078 0.000 2.657 65 c HA 0.168 4.739 4.570 0.001 0.000 0.404 65 c C 1.977 176.051 174.090 -0.027 0.000 1.291 65 c CA -0.488 55.814 56.329 -0.045 0.000 2.218 65 c CB 0.148 42.635 42.510 -0.039 0.000 2.687 65 c HN 1.033 nan 8.230 nan 0.000 0.634 66 K N 1.689 122.089 120.400 0.000 0.000 2.152 66 K HA -0.167 4.154 4.320 0.001 0.000 0.206 66 K C 1.457 178.055 176.600 -0.003 0.000 1.048 66 K CA 1.822 58.114 56.287 0.008 0.000 0.933 66 K CB -0.157 32.365 32.500 0.037 0.000 0.721 66 K HN 0.783 nan 8.250 nan 0.000 0.447 67 N N -0.422 118.269 118.700 -0.016 0.000 2.398 67 N HA -0.006 4.735 4.740 0.001 0.000 0.188 67 N C 0.940 176.432 175.510 -0.029 0.000 1.122 67 N CA 0.972 54.006 53.050 -0.027 0.000 0.866 67 N CB 0.596 39.051 38.487 -0.052 0.000 0.970 67 N HN 0.235 nan 8.380 nan 0.000 0.462 68 G N -0.828 107.954 108.800 -0.029 0.000 2.195 68 G HA2 -0.287 3.674 3.960 0.001 0.000 0.246 68 G HA3 -0.287 3.674 3.960 0.001 0.000 0.246 68 G C -0.159 174.720 174.900 -0.035 0.000 0.984 68 G CA 0.148 45.230 45.100 -0.030 0.000 0.633 68 G HN 0.502 nan 8.290 nan 0.000 0.525 69 Q N -0.019 119.758 119.800 -0.039 0.000 2.471 69 Q HA 0.489 4.830 4.340 0.001 0.000 0.223 69 Q C 1.533 177.502 176.000 -0.051 0.000 1.045 69 Q CA 0.638 56.418 55.803 -0.037 0.000 0.956 69 Q CB 0.501 29.218 28.738 -0.036 0.000 1.249 69 Q HN 0.481 nan 8.270 nan 0.000 0.549 70 T N -3.027 111.499 114.554 -0.047 0.000 3.092 70 T HA 0.029 4.380 4.350 0.001 0.000 0.258 70 T C 0.494 175.124 174.700 -0.116 0.000 1.031 70 T CA -0.299 61.755 62.100 -0.078 0.000 0.925 70 T CB -0.070 68.766 68.868 -0.054 0.000 1.036 70 T HN 0.619 nan 8.240 nan 0.000 0.544 71 N N 0.767 119.431 118.700 -0.060 0.000 2.376 71 N HA 0.159 4.900 4.740 0.001 0.000 0.249 71 N C -0.486 174.990 175.510 -0.057 0.000 1.140 71 N CA -0.440 52.625 53.050 0.025 0.000 0.870 71 N CB -0.733 37.862 38.487 0.180 0.000 1.124 71 N HN 0.274 nan 8.380 nan 0.000 0.505 72 c N 0.675 119.095 118.600 -0.301 0.000 2.365 72 c HA 0.596 5.167 4.570 0.001 0.000 0.349 72 c C -0.729 172.978 174.090 -0.640 0.000 1.191 72 c CA -0.354 55.812 56.329 -0.272 0.000 2.114 72 c CB -0.267 42.149 42.510 -0.156 0.000 2.367 72 c HN 0.434 nan 8.230 nan 0.000 0.530 73 Y N 0.715 120.939 120.300 -0.126 0.000 2.470 73 Y HA 0.488 5.039 4.550 0.002 0.000 0.341 73 Y C -0.090 175.698 175.900 -0.187 0.000 1.021 73 Y CA -0.521 57.492 58.100 -0.145 0.000 1.025 73 Y CB 1.073 39.452 38.460 -0.135 0.000 1.266 73 Y HN 0.617 nan 8.280 nan 0.000 0.448 74 Q N 1.962 121.708 119.800 -0.090 0.000 2.282 74 Q HA 0.556 4.897 4.340 0.001 0.000 0.260 74 Q C -0.560 175.336 176.000 -0.174 0.000 0.964 74 Q CA -0.875 54.853 55.803 -0.125 0.000 0.880 74 Q CB 1.354 30.013 28.738 -0.133 0.000 1.286 74 Q HN 0.813 nan 8.270 nan 0.000 0.445 75 S N 2.835 118.495 115.700 -0.067 0.000 2.549 75 S HA 0.068 4.538 4.470 0.001 0.000 0.283 75 S C 0.350 174.998 174.600 0.080 0.000 1.320 75 S CA -0.369 57.813 58.200 -0.029 0.000 1.058 75 S CB 0.343 63.580 63.200 0.062 0.000 0.882 75 S HN 0.662 nan 8.310 nan 0.000 0.498 76 Y N 2.164 122.554 120.300 0.150 0.000 2.242 76 Y HA 0.056 4.606 4.550 0.000 0.000 0.291 76 Y C 1.618 177.681 175.900 0.273 0.000 1.137 76 Y CA 0.481 58.668 58.100 0.145 0.000 1.181 76 Y CB -0.507 38.002 38.460 0.083 0.000 0.989 76 Y HN 0.570 nan 8.280 nan 0.000 0.527 77 S N -0.559 115.342 115.700 0.336 0.000 2.651 77 S HA 0.337 4.808 4.470 0.001 0.000 0.291 77 S C 0.141 174.665 174.600 -0.127 0.000 1.141 77 S CA -0.762 57.536 58.200 0.164 0.000 1.027 77 S CB 1.185 64.443 63.200 0.097 0.000 1.043 77 S HN 0.302 nan 8.310 nan 0.000 0.530 78 T N 0.481 114.793 114.554 -0.404 0.000 2.926 78 T HA 0.462 4.813 4.350 0.001 0.000 0.307 78 T C -0.170 174.440 174.700 -0.149 0.000 1.059 78 T CA -0.238 61.594 62.100 -0.448 0.000 1.122 78 T CB -0.152 68.522 68.868 -0.324 0.000 0.972 78 T HN 0.479 nan 8.240 nan 0.000 0.545 79 M N 1.858 121.406 119.600 -0.087 0.000 2.591 79 M HA 0.372 4.853 4.480 0.001 0.000 0.306 79 M C 0.168 176.482 176.300 0.022 0.000 1.190 79 M CA -0.926 54.373 55.300 -0.002 0.000 0.889 79 M CB 2.558 35.179 32.600 0.036 0.000 1.728 79 M HN 0.736 nan 8.290 nan 0.000 0.458 80 S N 3.404 119.138 115.700 0.056 0.000 2.488 80 S HA 0.554 5.025 4.470 0.001 0.000 0.278 80 S C -0.581 174.089 174.600 0.116 0.000 1.259 80 S CA -0.568 57.692 58.200 0.100 0.000 1.061 80 S CB -0.300 62.977 63.200 0.129 0.000 0.910 80 S HN 0.567 nan 8.310 nan 0.000 0.491 81 I N 1.783 122.409 120.570 0.094 0.000 3.042 81 I HA 0.713 4.884 4.170 0.001 0.000 0.310 81 I C -0.929 175.215 176.117 0.045 0.000 1.117 81 I CA -0.835 60.451 61.300 -0.023 0.000 1.003 81 I CB 2.454 40.452 38.000 -0.004 0.000 1.228 81 I HN 0.333 nan 8.210 nan 0.000 0.443 82 T N 1.711 116.262 114.554 -0.005 0.000 2.841 82 T HA 0.358 4.709 4.350 0.001 0.000 0.285 82 T C -1.019 173.733 174.700 0.086 0.000 0.991 82 T CA -0.478 61.685 62.100 0.106 0.000 0.966 82 T CB 1.224 70.207 68.868 0.192 0.000 0.962 82 T HN 0.503 nan 8.240 nan 0.000 0.438 83 D N 1.828 122.266 120.400 0.063 0.000 2.256 83 D HA 0.335 4.976 4.640 0.001 0.000 0.250 83 D C -0.328 176.036 176.300 0.107 0.000 1.093 83 D CA -0.152 53.871 54.000 0.038 0.000 0.882 83 D CB 1.240 42.060 40.800 0.034 0.000 1.185 83 D HN 0.494 nan 8.370 nan 0.000 0.437 84 C N 2.504 121.855 119.300 0.085 0.000 2.322 84 C HA 0.556 5.017 4.460 0.001 0.000 0.324 84 C C 0.470 175.581 174.990 0.201 0.000 1.284 84 C CA -0.866 58.234 59.018 0.137 0.000 1.606 84 C CB 0.591 28.333 27.740 0.004 0.000 2.251 84 C HN 0.523 nan 8.230 nan 0.000 0.502 85 R N 2.244 122.917 120.500 0.289 0.000 2.532 85 R HA 0.330 4.670 4.340 0.001 0.000 0.297 85 R C -0.416 176.004 176.300 0.201 0.000 0.984 85 R CA -0.254 55.989 56.100 0.239 0.000 0.884 85 R CB 1.137 31.510 30.300 0.122 0.000 1.182 85 R HN 0.936 nan 8.270 nan 0.000 0.442 86 E N 2.978 123.207 120.200 0.048 0.000 2.415 86 E HA -0.007 4.344 4.350 0.001 0.000 0.263 86 E C -0.379 176.122 176.600 -0.165 0.000 0.995 86 E CA -0.051 56.144 56.400 -0.341 0.000 0.915 86 E CB 0.746 30.238 29.700 -0.347 0.000 0.951 86 E HN 0.628 nan 8.360 nan 0.000 0.449 87 T N 1.489 115.932 114.554 -0.184 0.000 2.860 87 T HA 0.190 4.541 4.350 0.001 0.000 0.299 87 T C 1.345 175.999 174.700 -0.077 0.000 1.045 87 T CA -0.339 61.709 62.100 -0.088 0.000 1.071 87 T CB 1.461 70.288 68.868 -0.068 0.000 0.985 87 T HN 0.545 nan 8.240 nan 0.000 0.537 88 G N 0.594 109.369 108.800 -0.042 0.000 2.462 88 G HA2 -0.194 3.767 3.960 0.001 0.000 0.220 88 G HA3 -0.194 3.767 3.960 0.001 0.000 0.220 88 G C 1.634 176.513 174.900 -0.035 0.000 1.121 88 G CA 0.799 45.880 45.100 -0.032 0.000 0.758 88 G HN 0.984 nan 8.290 nan 0.000 0.559 89 S N -0.609 115.067 115.700 -0.039 0.000 2.528 89 S HA 0.235 4.706 4.470 0.001 0.000 0.219 89 S C 1.243 175.816 174.600 -0.044 0.000 0.985 89 S CA 0.497 58.678 58.200 -0.033 0.000 0.914 89 S CB -0.004 63.181 63.200 -0.026 0.000 0.776 89 S HN 0.208 nan 8.310 nan 0.000 0.526 90 S N 2.291 117.947 115.700 -0.073 0.000 2.546 90 S HA 0.253 4.724 4.470 0.001 0.000 0.290 90 S C -0.665 173.906 174.600 -0.048 0.000 1.290 90 S CA -0.065 58.078 58.200 -0.095 0.000 1.069 90 S CB -0.071 63.012 63.200 -0.195 0.000 0.846 90 S HN 0.308 nan 8.310 nan 0.000 0.495 91 K N 4.534 124.920 120.400 -0.024 0.000 2.640 91 K HA 0.115 4.436 4.320 0.001 0.000 0.245 91 K C -0.986 175.648 176.600 0.057 0.000 0.962 91 K CA -0.547 55.754 56.287 0.024 0.000 0.896 91 K CB 0.967 33.478 32.500 0.018 0.000 1.147 91 K HN 0.771 nan 8.250 nan 0.000 0.445 92 Y N 5.328 125.613 120.300 -0.026 0.000 2.987 92 Y HA -0.100 4.451 4.550 0.001 0.000 0.339 92 Y C -0.885 175.011 175.900 -0.006 0.000 1.272 92 Y CA -0.174 57.920 58.100 -0.010 0.000 1.562 92 Y CB 0.634 39.092 38.460 -0.004 0.000 1.253 92 Y HN 0.461 nan 8.280 nan 0.000 0.604 93 P HA 0.082 nan 4.420 nan 0.000 0.257 93 P C -1.047 176.029 177.300 -0.374 0.000 1.325 93 P CA 0.267 62.841 63.100 -0.876 0.000 0.850 93 P CB 0.021 31.282 31.700 -0.731 0.000 1.324 94 N N 0.307 118.902 118.700 -0.175 0.000 3.229 94 N HA 0.120 4.861 4.740 0.001 0.000 0.275 94 N C -0.414 175.059 175.510 -0.063 0.000 1.225 94 N CA -0.188 52.804 53.050 -0.096 0.000 1.119 94 N CB -0.465 37.986 38.487 -0.061 0.000 1.392 94 N HN 0.119 nan 8.380 nan 0.000 0.520 95 C N 1.333 120.608 119.300 -0.042 0.000 2.651 95 C HA 0.561 5.022 4.460 0.001 0.000 0.410 95 C C 1.116 176.071 174.990 -0.057 0.000 1.372 95 C CA -1.061 57.939 59.018 -0.030 0.000 1.707 95 C CB -1.548 26.294 27.740 0.169 0.000 2.501 95 C HN 0.593 nan 8.230 nan 0.000 0.598 96 A N 3.728 126.389 122.820 -0.264 0.000 2.330 96 A HA 0.836 5.157 4.320 0.001 0.000 0.327 96 A C -1.202 176.137 177.584 -0.408 0.000 1.155 96 A CA -0.353 51.578 52.037 -0.177 0.000 0.803 96 A CB 0.609 19.549 19.000 -0.101 0.000 1.208 96 A HN 0.809 nan 8.150 nan 0.000 0.477 97 Y N 0.489 120.801 120.300 0.020 0.000 2.512 97 Y HA 0.474 5.026 4.550 0.002 0.000 0.348 97 Y C 0.236 176.160 175.900 0.040 0.000 0.990 97 Y CA -0.717 57.403 58.100 0.033 0.000 1.033 97 Y CB 2.179 40.665 38.460 0.043 0.000 1.259 97 Y HN 0.690 nan 8.280 nan 0.000 0.461 98 K N 1.559 122.072 120.400 0.188 0.000 2.258 98 K HA 0.358 4.679 4.320 0.001 0.000 0.284 98 K C -0.886 175.813 176.600 0.165 0.000 1.051 98 K CA -0.172 56.198 56.287 0.138 0.000 0.923 98 K CB 0.580 33.136 32.500 0.092 0.000 1.046 98 K HN 0.710 nan 8.250 nan 0.000 0.474 99 T N 3.428 118.069 114.554 0.145 0.000 2.733 99 T HA 0.200 4.551 4.350 0.001 0.000 0.294 99 T C -0.789 173.972 174.700 0.101 0.000 0.956 99 T CA -0.254 61.939 62.100 0.155 0.000 0.987 99 T CB 1.109 70.083 68.868 0.177 0.000 0.920 99 T HN 0.501 nan 8.240 nan 0.000 0.470 100 T N 3.881 118.492 114.554 0.095 0.000 2.847 100 T HA 0.358 4.709 4.350 0.001 0.000 0.291 100 T C -0.356 174.372 174.700 0.048 0.000 0.998 100 T CA -0.743 61.393 62.100 0.060 0.000 0.967 100 T CB 1.639 70.542 68.868 0.059 0.000 0.954 100 T HN 0.453 nan 8.240 nan 0.000 0.441 101 Q N 2.398 122.211 119.800 0.021 0.000 2.259 101 Q HA 0.743 5.084 4.340 0.001 0.000 0.249 101 Q C -0.830 175.184 176.000 0.024 0.000 0.914 101 Q CA -0.253 55.558 55.803 0.014 0.000 0.904 101 Q CB 0.920 29.641 28.738 -0.029 0.000 1.213 101 Q HN 0.899 nan 8.270 nan 0.000 0.428 102 A N 3.673 126.514 122.820 0.035 0.000 2.599 102 A HA 0.641 4.962 4.320 0.001 0.000 0.290 102 A C -1.588 176.015 177.584 0.031 0.000 1.101 102 A CA -0.946 51.109 52.037 0.030 0.000 0.674 102 A CB 1.420 20.441 19.000 0.035 0.000 1.277 102 A HN 0.789 nan 8.150 nan 0.000 0.419 103 N N 1.252 119.962 118.700 0.016 0.000 2.479 103 N HA 0.470 5.211 4.740 0.001 0.000 0.261 103 N C -1.356 174.140 175.510 -0.024 0.000 0.979 103 N CA -0.224 52.824 53.050 -0.003 0.000 0.930 103 N CB 1.620 40.099 38.487 -0.013 0.000 1.172 103 N HN 0.546 nan 8.380 nan 0.000 0.499 104 K N 0.703 121.083 120.400 -0.034 0.000 2.536 104 K HA 0.341 4.662 4.320 0.001 0.000 0.269 104 K C -0.831 175.715 176.600 -0.089 0.000 0.965 104 K CA -0.781 55.487 56.287 -0.031 0.000 0.860 104 K CB 2.203 34.736 32.500 0.056 0.000 1.423 104 K HN 0.408 nan 8.250 nan 0.000 0.438 105 H N 2.000 121.092 119.070 0.037 0.000 2.848 105 H HA 0.132 4.689 4.556 0.002 0.000 0.341 105 H C 0.216 175.543 175.328 -0.002 0.000 1.060 105 H CA 0.322 56.380 56.048 0.016 0.000 1.444 105 H CB 0.496 30.260 29.762 0.003 0.000 1.446 105 H HN 0.483 nan 8.280 nan 0.000 0.583 106 I N 0.521 121.128 120.570 0.063 0.000 2.577 106 I HA 0.502 4.673 4.170 0.001 0.000 0.305 106 I C -0.452 175.548 176.117 -0.194 0.000 0.986 106 I CA -0.885 60.368 61.300 -0.079 0.000 1.189 106 I CB 1.457 39.431 38.000 -0.043 0.000 1.355 106 I HN 0.316 nan 8.210 nan 0.000 0.476 107 I N 5.979 126.308 120.570 -0.402 0.000 2.418 107 I HA 0.484 4.654 4.170 0.001 0.000 0.287 107 I C -0.392 175.421 176.117 -0.506 0.000 1.008 107 I CA -0.918 60.177 61.300 -0.342 0.000 1.104 107 I CB 1.931 39.789 38.000 -0.237 0.000 1.264 107 I HN 0.563 nan 8.210 nan 0.000 0.438 108 V N 2.679 122.408 119.914 -0.307 0.000 2.914 108 V HA 0.930 5.051 4.120 0.001 0.000 0.314 108 V C -0.092 175.946 176.094 -0.093 0.000 1.084 108 V CA -0.741 61.398 62.300 -0.269 0.000 0.963 108 V CB 1.718 33.367 31.823 -0.290 0.000 1.025 108 V HN 0.748 nan 8.190 nan 0.000 0.432 109 A N 1.908 124.713 122.820 -0.026 0.000 2.310 109 A HA 0.779 5.100 4.320 0.001 0.000 0.299 109 A C -0.092 177.420 177.584 -0.121 0.000 1.147 109 A CA -0.318 51.730 52.037 0.018 0.000 0.818 109 A CB 0.445 19.500 19.000 0.093 0.000 1.096 109 A HN 1.223 nan 8.150 nan 0.000 0.495 110 c N 1.332 119.828 118.600 -0.173 0.000 2.563 110 c HA 0.840 5.411 4.570 0.001 0.000 0.314 110 c C -0.031 173.727 174.090 -0.553 0.000 1.199 110 c CA -0.580 55.416 56.329 -0.555 0.000 1.564 110 c CB 0.929 42.809 42.510 -1.050 0.000 2.173 110 c HN 0.961 nan 8.230 nan 0.000 0.485 111 E N 0.221 120.142 120.200 -0.465 0.000 2.433 111 E HA 0.658 5.009 4.350 0.001 0.000 0.278 111 E C -0.281 176.328 176.600 0.015 0.000 0.976 111 E CA -0.428 55.919 56.400 -0.088 0.000 0.793 111 E CB 2.375 32.069 29.700 -0.010 0.000 1.311 111 E HN 1.303 nan 8.360 nan 0.000 0.460 112 G N 1.314 110.225 108.800 0.184 0.000 2.655 112 G HA2 -0.142 3.819 3.960 0.001 0.000 0.680 112 G HA3 -0.142 3.819 3.960 0.001 0.000 0.680 112 G C -1.199 173.797 174.900 0.159 0.000 1.302 112 G CA -0.553 44.621 45.100 0.123 0.000 0.872 112 G HN 0.523 nan 8.290 nan 0.000 0.540 113 N N 1.224 119.976 118.700 0.085 0.000 2.531 113 N HA 0.655 5.396 4.740 0.001 0.000 0.268 113 N C -1.342 174.194 175.510 0.043 0.000 1.023 113 N CA -0.951 52.138 53.050 0.065 0.000 0.896 113 N CB 1.313 39.822 38.487 0.037 0.000 1.233 113 N HN 0.731 nan 8.380 nan 0.000 0.512 114 P HA 0.116 nan 4.420 nan 0.000 0.274 114 P C -1.091 176.264 177.300 0.092 0.000 1.231 114 P CA -0.201 62.933 63.100 0.056 0.000 0.790 114 P CB 0.591 32.309 31.700 0.030 0.000 0.951 115 Y N 2.484 122.746 120.300 -0.063 0.000 2.539 115 Y HA 0.331 4.882 4.550 0.001 0.000 0.352 115 Y C 0.198 176.023 175.900 -0.126 0.000 1.004 115 Y CA -0.300 57.744 58.100 -0.092 0.000 1.278 115 Y CB -0.219 38.174 38.460 -0.113 0.000 1.136 115 Y HN 0.251 nan 8.280 nan 0.000 0.528 116 V N 4.048 123.774 119.914 -0.314 0.000 3.130 116 V HA 0.723 4.844 4.120 0.001 0.000 0.310 116 V C -2.997 172.830 176.094 -0.445 0.000 1.158 116 V CA -3.345 58.767 62.300 -0.313 0.000 1.029 116 V CB 2.072 33.798 31.823 -0.162 0.000 1.057 116 V HN 0.451 nan 8.190 nan 0.000 0.436 117 P HA 0.279 nan 4.420 nan 0.000 0.267 117 P C 0.463 177.356 177.300 -0.677 0.000 1.205 117 P CA 0.306 62.921 63.100 -0.808 0.000 0.765 117 P CB 0.979 31.808 31.700 -1.451 0.000 0.828 118 V N -0.175 119.517 119.914 -0.371 0.000 3.398 118 V HA 0.323 4.444 4.120 0.001 0.000 0.298 118 V C 0.176 176.419 176.094 0.247 0.000 1.496 118 V CA 0.379 62.664 62.300 -0.025 0.000 1.044 118 V CB -0.533 31.287 31.823 -0.004 0.000 0.880 118 V HN 0.591 nan 8.190 nan 0.000 0.443 119 H N -0.368 118.751 119.070 0.083 0.000 3.029 119 H HA 0.417 4.975 4.556 0.002 0.000 0.358 119 H C -2.353 173.102 175.328 0.212 0.000 1.129 119 H CA -0.561 55.620 56.048 0.221 0.000 1.230 119 H CB 2.467 32.281 29.762 0.087 0.000 1.827 119 H HN 0.188 nan 8.280 nan 0.000 0.530 120 F N 4.520 124.141 119.950 -0.549 0.000 2.391 120 F HA 0.151 4.678 4.527 0.001 0.000 0.359 120 F C 0.630 175.947 175.800 -0.803 0.000 1.122 120 F CA -0.173 57.454 58.000 -0.622 0.000 1.120 120 F CB 0.931 39.304 39.000 -1.045 0.000 1.142 120 F HN 0.679 nan 8.300 nan 0.000 0.483 121 D N 3.457 123.481 120.400 -0.626 0.000 2.338 121 D HA 0.400 5.041 4.640 0.001 0.000 0.224 121 D C -0.372 175.852 176.300 -0.126 0.000 0.967 121 D CA 0.995 54.853 54.000 -0.237 0.000 0.896 121 D CB 0.527 41.298 40.800 -0.047 0.000 1.028 121 D HN 0.580 nan 8.370 nan 0.000 0.493 122 A N -0.974 121.657 122.820 -0.315 0.000 2.567 122 A HA 0.568 4.889 4.320 0.001 0.000 0.291 122 A C -1.247 176.279 177.584 -0.097 0.000 1.048 122 A CA -0.314 51.680 52.037 -0.072 0.000 0.661 122 A CB 0.788 19.762 19.000 -0.043 0.000 1.288 122 A HN 0.141 nan 8.150 nan 0.000 0.424 123 S N -0.452 115.318 115.700 0.117 0.000 2.566 123 S HA 0.928 5.399 4.470 0.001 0.000 0.298 123 S C -0.154 174.496 174.600 0.082 0.000 1.083 123 S CA 0.023 58.292 58.200 0.114 0.000 0.978 123 S CB 1.281 64.611 63.200 0.217 0.000 1.073 123 S HN 2.328 nan 8.310 nan 0.000 0.491 124 V N 0.000 119.970 119.914 0.093 0.000 2.409 124 V HA 0.000 4.121 4.120 0.001 0.000 0.244 124 V CA 0.000 62.354 62.300 0.090 0.000 1.235 124 V CB 0.000 31.853 31.823 0.051 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556