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 3ev3_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSXX XSSNYcNQMM 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 0.000 176.609 176.600 0.015 0.000 0.988 1 K CA 0.000 56.295 56.287 0.013 0.000 0.838 1 K CB 0.000 32.508 32.500 0.013 0.000 1.064 2 E N 0.960 121.169 120.200 0.015 0.000 7.670 2 E HA -0.159 4.192 4.350 0.000 0.000 0.463 2 E C -0.454 176.158 176.600 0.020 0.000 0.435 2 E CA 1.355 57.766 56.400 0.018 0.000 0.770 2 E CB -0.123 29.588 29.700 0.019 0.000 0.972 2 E HN 0.471 nan 8.360 nan 0.000 0.272 3 T N -0.623 113.944 114.554 0.021 0.000 2.927 3 T HA 0.684 5.034 4.350 0.000 0.000 0.281 3 T C 1.251 175.963 174.700 0.020 0.000 0.998 3 T CA -0.282 61.828 62.100 0.018 0.000 1.019 3 T CB 1.788 70.664 68.868 0.014 0.000 1.061 3 T HN 0.599 nan 8.240 nan 0.000 0.518 4 A N 1.037 123.860 122.820 0.006 0.000 1.908 4 A HA 0.112 4.432 4.320 0.000 0.000 0.218 4 A C 2.594 180.178 177.584 0.000 0.000 1.181 4 A CA 2.057 54.086 52.037 -0.014 0.000 0.627 4 A CB -1.567 17.397 19.000 -0.061 0.000 0.818 4 A HN 1.259 nan 8.150 nan 0.000 0.445 5 A N -0.339 122.478 122.820 -0.006 0.000 1.898 5 A HA 0.197 4.517 4.320 0.000 0.000 0.216 5 A C 2.503 180.145 177.584 0.098 0.000 1.181 5 A CA 2.012 54.059 52.037 0.017 0.000 0.620 5 A CB -0.978 18.012 19.000 -0.017 0.000 0.819 5 A HN 1.075 nan 8.150 nan 0.000 0.442 6 A N -0.238 122.621 122.820 0.066 0.000 1.930 6 A HA -0.151 4.169 4.320 0.000 0.000 0.217 6 A C 2.125 179.753 177.584 0.074 0.000 1.175 6 A CA 1.943 54.020 52.037 0.067 0.000 0.627 6 A CB -0.429 18.595 19.000 0.039 0.000 0.815 6 A HN 0.551 nan 8.150 nan 0.000 0.443 7 K N -1.471 118.972 120.400 0.072 0.000 2.097 7 K HA -0.149 4.171 4.320 0.000 0.000 0.206 7 K C 1.773 178.419 176.600 0.076 0.000 1.049 7 K CA 1.554 57.874 56.287 0.055 0.000 0.933 7 K CB -0.316 32.217 32.500 0.055 0.000 0.717 7 K HN 0.427 nan 8.250 nan 0.000 0.442 8 F N 2.148 122.109 119.950 0.018 0.000 2.134 8 F HA -0.142 4.385 4.527 0.000 0.000 0.299 8 F C 1.803 177.654 175.800 0.084 0.000 1.097 8 F CA 1.633 59.694 58.000 0.100 0.000 1.264 8 F CB 0.027 39.069 39.000 0.069 0.000 1.001 8 F HN 0.109 nan 8.300 nan 0.000 0.479 9 E N -0.027 120.289 120.200 0.194 0.000 2.110 9 E HA -0.264 4.086 4.350 0.000 0.000 0.193 9 E C 2.311 178.896 176.600 -0.025 0.000 0.988 9 E CA 1.220 57.676 56.400 0.093 0.000 0.804 9 E CB -0.287 29.493 29.700 0.134 0.000 0.745 9 E HN 0.423 nan 8.360 nan 0.000 0.458 10 R N 0.995 121.474 120.500 -0.035 0.000 2.075 10 R HA -0.140 4.200 4.340 0.000 0.000 0.232 10 R C 2.111 178.338 176.300 -0.121 0.000 1.126 10 R CA 1.431 57.501 56.100 -0.050 0.000 0.963 10 R CB 0.087 30.366 30.300 -0.037 0.000 0.858 10 R HN 0.171 nan 8.270 nan 0.000 0.435 11 Q N -1.352 118.264 119.800 -0.307 0.000 2.245 11 Q HA -0.069 4.271 4.340 0.000 0.000 0.201 11 Q C 0.908 176.258 176.000 -1.082 0.000 0.955 11 Q CA 0.852 56.259 55.803 -0.661 0.000 0.870 11 Q CB 0.416 28.641 28.738 -0.855 0.000 0.945 11 Q HN 0.588 nan 8.270 nan 0.000 0.461 12 H N -2.000 116.747 119.070 -0.538 0.000 3.360 12 H HA 0.258 4.814 4.556 0.000 0.000 0.262 12 H C 0.045 175.174 175.328 -0.330 0.000 1.149 12 H CA -0.011 55.634 56.048 -0.672 0.000 1.181 12 H CB 0.923 30.050 29.762 -1.059 0.000 1.564 12 H HN 0.093 nan 8.280 nan 0.000 0.565 13 M N 1.349 120.908 119.600 -0.067 0.000 2.238 13 M HA 0.225 4.705 4.480 0.000 0.000 0.350 13 M C -0.572 175.794 176.300 0.109 0.000 1.138 13 M CA -0.201 55.127 55.300 0.047 0.000 1.040 13 M CB 1.641 34.284 32.600 0.072 0.000 1.639 13 M HN -0.018 nan 8.290 nan 0.000 0.451 14 D N 0.806 121.268 120.400 0.103 0.000 2.714 14 D HA 0.289 4.929 4.640 0.000 0.000 0.264 14 D C 0.202 176.617 176.300 0.192 0.000 1.231 14 D CA 0.039 54.115 54.000 0.125 0.000 0.802 14 D CB 0.732 41.617 40.800 0.141 0.000 1.319 14 D HN 0.422 nan 8.370 nan 0.000 0.528 15 S N -0.788 114.988 115.700 0.128 0.000 2.447 15 S HA -0.096 4.374 4.470 0.000 0.000 0.233 15 S C 1.954 176.614 174.600 0.100 0.000 1.006 15 S CA 0.542 58.814 58.200 0.120 0.000 0.957 15 S CB 0.152 63.403 63.200 0.085 0.000 0.773 15 S HN 0.374 nan 8.310 nan 0.000 0.507 16 S N 1.522 117.273 115.700 0.085 0.000 2.353 16 S HA -0.091 4.379 4.470 0.000 0.000 0.222 16 S C 1.366 175.983 174.600 0.028 0.000 1.035 16 S CA 1.440 59.668 58.200 0.048 0.000 1.025 16 S CB -0.523 62.698 63.200 0.034 0.000 0.902 16 S HN 0.814 nan 8.310 nan 0.000 0.440 17 T N 1.233 115.807 114.554 0.033 0.000 2.909 17 T HA 0.574 4.924 4.350 0.000 0.000 0.286 17 T C 0.179 174.773 174.700 -0.176 0.000 1.002 17 T CA -0.734 61.307 62.100 -0.098 0.000 1.074 17 T CB 1.528 70.281 68.868 -0.192 0.000 0.984 17 T HN 0.261 nan 8.240 nan 0.000 0.495 23 S N 0.252 115.984 115.700 0.053 0.000 2.474 23 S HA -0.020 4.450 4.470 0.000 0.000 0.235 23 S C 1.053 175.707 174.600 0.090 0.000 0.997 23 S CA 1.129 59.369 58.200 0.066 0.000 0.949 23 S CB -0.829 62.398 63.200 0.044 0.000 0.766 23 S HN 0.724 nan 8.310 nan 0.000 0.517 24 N N -0.505 118.247 118.700 0.086 0.000 2.280 24 N HA 0.033 4.773 4.740 0.000 0.000 0.192 24 N C 1.080 176.638 175.510 0.080 0.000 1.109 24 N CA -0.126 52.968 53.050 0.073 0.000 0.855 24 N CB -0.023 38.487 38.487 0.039 0.000 0.974 24 N HN 0.504 nan 8.380 nan 0.000 0.482 25 Y N 1.445 121.735 120.300 -0.017 0.000 2.030 25 Y HA -0.363 4.187 4.550 0.000 0.000 0.274 25 Y C 2.496 178.357 175.900 -0.065 0.000 1.153 25 Y CA 2.027 60.095 58.100 -0.053 0.000 1.115 25 Y CB -0.653 37.777 38.460 -0.051 0.000 0.969 25 Y HN 0.118 nan 8.280 nan 0.000 0.488 26 c N 1.025 119.676 118.600 0.085 0.000 2.413 26 c HA -0.205 4.365 4.570 0.000 0.000 0.277 26 c C 2.511 176.548 174.090 -0.088 0.000 1.265 26 c CA 1.302 57.611 56.329 -0.034 0.000 1.752 26 c CB -1.470 41.127 42.510 0.144 0.000 1.998 26 c HN 0.656 nan 8.230 nan 0.000 0.489 27 N N 0.759 119.488 118.700 0.049 0.000 2.104 27 N HA -0.147 4.593 4.740 0.000 0.000 0.190 27 N C 1.801 177.295 175.510 -0.027 0.000 1.024 27 N CA 1.415 54.521 53.050 0.093 0.000 0.853 27 N CB -0.505 38.035 38.487 0.089 0.000 1.008 27 N HN 0.682 nan 8.380 nan 0.000 0.424 28 Q N -0.364 119.368 119.800 -0.113 0.000 2.049 28 Q HA 0.070 4.410 4.340 0.000 0.000 0.198 28 Q C 2.000 177.848 176.000 -0.254 0.000 0.971 28 Q CA 0.849 56.555 55.803 -0.163 0.000 0.833 28 Q CB -0.035 28.599 28.738 -0.174 0.000 0.896 28 Q HN 0.265 nan 8.270 nan 0.000 0.434 29 M N -0.004 119.324 119.600 -0.454 0.000 2.117 29 M HA -0.098 4.382 4.480 0.000 0.000 0.262 29 M C 2.125 178.257 176.300 -0.280 0.000 1.065 29 M CA 1.335 56.289 55.300 -0.575 0.000 1.114 29 M CB -0.655 31.198 32.600 -1.245 0.000 1.361 29 M HN 0.306 nan 8.290 nan 0.000 0.408 30 M N -0.249 119.225 119.600 -0.210 0.000 2.213 30 M HA -0.187 4.293 4.480 0.000 0.000 0.263 30 M C 2.069 178.326 176.300 -0.071 0.000 1.062 30 M CA 1.500 56.710 55.300 -0.150 0.000 1.105 30 M CB -1.216 31.114 32.600 -0.450 0.000 1.385 30 M HN 0.283 nan 8.290 nan 0.000 0.417 31 K N 0.350 120.713 120.400 -0.063 0.000 2.044 31 K HA -0.089 4.231 4.320 0.000 0.000 0.204 31 K C 2.103 178.674 176.600 -0.049 0.000 1.049 31 K CA 1.644 57.914 56.287 -0.029 0.000 0.945 31 K CB 0.054 32.540 32.500 -0.023 0.000 0.724 31 K HN 0.331 nan 8.250 nan 0.000 0.440 32 S N 0.371 116.019 115.700 -0.087 0.000 2.419 32 S HA -0.036 4.434 4.470 0.000 0.000 0.233 32 S C 1.563 176.122 174.600 -0.070 0.000 1.016 32 S CA 0.504 58.653 58.200 -0.086 0.000 0.974 32 S CB -0.112 63.014 63.200 -0.124 0.000 0.786 32 S HN 0.213 nan 8.310 nan 0.000 0.492 33 R N 1.629 122.091 120.500 -0.062 0.000 2.356 33 R HA 0.274 4.614 4.340 0.000 0.000 0.234 33 R C -0.032 176.252 176.300 -0.026 0.000 0.929 33 R CA -0.084 55.998 56.100 -0.031 0.000 1.084 33 R CB -1.104 29.214 30.300 0.029 0.000 1.105 33 R HN 0.460 nan 8.270 nan 0.000 0.515 34 N N 0.934 119.621 118.700 -0.021 0.000 2.735 34 N HA -0.189 4.551 4.740 0.000 0.000 0.248 34 N C 0.210 175.720 175.510 -0.000 0.000 1.083 34 N CA 0.549 53.596 53.050 -0.005 0.000 0.703 34 N CB -1.231 37.253 38.487 -0.004 0.000 1.005 34 N HN 0.299 nan 8.380 nan 0.000 0.550 35 L N -0.389 120.831 121.223 -0.006 0.000 2.628 35 L HA 0.088 4.428 4.340 0.000 0.000 0.229 35 L C 1.357 178.261 176.870 0.058 0.000 1.137 35 L CA 0.934 55.770 54.840 -0.008 0.000 0.909 35 L CB 0.075 42.092 42.059 -0.070 0.000 1.137 35 L HN 0.231 nan 8.230 nan 0.000 0.470 36 T N -5.740 108.869 114.554 0.091 0.000 3.442 36 T HA 0.203 4.553 4.350 0.000 0.000 0.295 36 T C 0.968 175.792 174.700 0.208 0.000 1.007 36 T CA -0.500 61.705 62.100 0.175 0.000 0.962 36 T CB 0.513 69.493 68.868 0.186 0.000 1.187 36 T HN 0.008 nan 8.240 nan 0.000 0.490 37 K N 1.017 121.511 120.400 0.157 0.000 2.078 37 K HA 0.054 4.374 4.320 0.000 0.000 0.203 37 K C 1.072 177.805 176.600 0.222 0.000 1.043 37 K CA 1.201 57.585 56.287 0.162 0.000 0.960 37 K CB 0.140 32.690 32.500 0.083 0.000 0.761 37 K HN 0.145 nan 8.250 nan 0.000 0.448 38 D N -0.022 120.447 120.400 0.114 0.000 2.271 38 D HA -0.005 4.635 4.640 0.000 0.000 0.206 38 D C 0.239 176.436 176.300 -0.171 0.000 0.967 38 D CA 0.609 54.614 54.000 0.008 0.000 0.867 38 D CB 0.386 41.179 40.800 -0.013 0.000 0.960 38 D HN 0.246 nan 8.370 nan 0.000 0.509 39 R N -2.155 118.302 120.500 -0.071 0.000 2.829 39 R HA 0.328 4.668 4.340 0.000 0.000 0.284 39 R C -1.595 174.781 176.300 0.126 0.000 1.006 39 R CA -0.795 55.185 56.100 -0.199 0.000 0.844 39 R CB 0.107 30.288 30.300 -0.198 0.000 1.309 39 R HN -0.146 nan 8.270 nan 0.000 0.494 40 c N 1.880 120.579 118.600 0.165 0.000 2.416 40 c HA 0.272 4.842 4.570 0.000 0.000 0.355 40 c C 0.461 174.661 174.090 0.183 0.000 1.211 40 c CA -0.285 56.178 56.329 0.222 0.000 1.699 40 c CB -0.529 42.066 42.510 0.141 0.000 2.310 40 c HN 0.645 nan 8.230 nan 0.000 0.539 41 K N 4.861 125.388 120.400 0.212 0.000 2.430 41 K HA 0.021 4.341 4.320 0.000 0.000 0.280 41 K C -1.476 175.260 176.600 0.228 0.000 1.063 41 K CA -0.696 55.679 56.287 0.147 0.000 1.071 41 K CB 0.624 33.166 32.500 0.069 0.000 0.899 41 K HN 0.352 nan 8.250 nan 0.000 0.473 42 P HA -0.246 nan 4.420 nan 0.000 0.216 42 P C -0.253 177.161 177.300 0.190 0.000 1.167 42 P CA 1.233 64.413 63.100 0.135 0.000 0.914 42 P CB 0.060 31.803 31.700 0.071 0.000 0.793 43 V N -5.166 114.823 119.914 0.125 0.000 2.925 43 V HA 0.784 4.904 4.120 0.000 0.000 0.311 43 V C -1.026 175.068 176.094 -0.000 0.000 1.104 43 V CA -1.076 61.278 62.300 0.090 0.000 0.954 43 V CB 2.134 33.999 31.823 0.070 0.000 1.022 43 V HN -0.010 nan 8.190 nan 0.000 0.427 44 N N 0.429 119.079 118.700 -0.083 0.000 2.598 44 N HA 0.713 5.453 4.740 0.000 0.000 0.263 44 N C -1.360 173.942 175.510 -0.348 0.000 1.254 44 N CA -0.176 52.727 53.050 -0.243 0.000 0.863 44 N CB 2.736 40.980 38.487 -0.406 0.000 1.586 44 N HN 0.975 nan 8.380 nan 0.000 0.491 45 T N 1.881 116.122 114.554 -0.523 0.000 2.861 45 T HA 0.551 4.901 4.350 0.000 0.000 0.287 45 T C -1.274 172.969 174.700 -0.761 0.000 1.003 45 T CA -0.218 61.510 62.100 -0.621 0.000 0.977 45 T CB 0.322 68.628 68.868 -0.936 0.000 0.996 45 T HN 0.254 nan 8.240 nan 0.000 0.448 46 F N 1.583 121.349 119.950 -0.306 0.000 2.469 46 F HA 0.599 5.126 4.527 -0.000 0.000 0.332 46 F C -0.004 175.516 175.800 -0.467 0.000 1.103 46 F CA -1.015 56.797 58.000 -0.314 0.000 0.979 46 F CB 1.550 40.465 39.000 -0.142 0.000 1.137 46 F HN 0.173 nan 8.300 nan 0.000 0.463 47 V N 3.436 123.230 119.914 -0.201 0.000 2.370 47 V HA 0.231 4.351 4.120 0.000 0.000 0.283 47 V C -0.162 175.805 176.094 -0.212 0.000 1.023 47 V CA -0.833 61.356 62.300 -0.185 0.000 0.857 47 V CB 0.953 32.798 31.823 0.037 0.000 0.985 47 V HN 0.631 nan 8.190 nan 0.000 0.443 48 H N 4.020 123.133 119.070 0.073 0.000 2.553 48 H HA 0.497 5.053 4.556 -0.000 0.000 0.222 48 H C -0.181 175.173 175.328 0.044 0.000 1.779 48 H CA -0.191 55.883 56.048 0.044 0.000 1.241 48 H CB 0.203 29.963 29.762 -0.003 0.000 1.647 48 H HN 0.613 nan 8.280 nan 0.000 0.523 49 E N 0.660 120.934 120.200 0.124 0.000 2.416 49 E HA 0.204 4.554 4.350 0.000 0.000 0.273 49 E C -0.065 176.591 176.600 0.093 0.000 0.935 49 E CA -0.757 55.702 56.400 0.099 0.000 0.784 49 E CB 2.076 31.830 29.700 0.089 0.000 1.301 49 E HN 0.356 nan 8.360 nan 0.000 0.454 50 S N 0.262 116.008 115.700 0.077 0.000 2.573 50 S HA 0.014 4.484 4.470 0.000 0.000 0.277 50 S C 1.218 175.866 174.600 0.079 0.000 1.346 50 S CA -0.485 57.757 58.200 0.070 0.000 1.034 50 S CB 0.570 63.803 63.200 0.054 0.000 0.879 50 S HN 0.541 nan 8.310 nan 0.000 0.528 51 L N 2.598 123.868 121.223 0.079 0.000 2.079 51 L HA 0.013 4.353 4.340 0.000 0.000 0.210 51 L C 2.573 179.482 176.870 0.066 0.000 1.081 51 L CA 2.403 57.296 54.840 0.089 0.000 0.752 51 L CB -1.586 40.521 42.059 0.080 0.000 0.896 51 L HN 0.958 nan 8.230 nan 0.000 0.433 52 A N -0.851 121.998 122.820 0.049 0.000 1.902 52 A HA -0.233 4.088 4.320 0.000 0.000 0.217 52 A C 2.013 179.617 177.584 0.033 0.000 1.181 52 A CA 1.942 53.999 52.037 0.034 0.000 0.623 52 A CB -0.866 18.152 19.000 0.030 0.000 0.818 52 A HN 0.520 nan 8.150 nan 0.000 0.443 53 D N -0.557 119.870 120.400 0.045 0.000 2.178 53 D HA -0.073 4.567 4.640 0.000 0.000 0.202 53 D C 1.995 178.323 176.300 0.047 0.000 0.974 53 D CA 1.253 55.282 54.000 0.047 0.000 0.841 53 D CB -0.192 40.641 40.800 0.055 0.000 0.953 53 D HN 0.236 nan 8.370 nan 0.000 0.478 54 V N 0.504 120.457 119.914 0.066 0.000 2.407 54 V HA -0.173 3.947 4.120 0.000 0.000 0.245 54 V C 2.322 178.417 176.094 0.002 0.000 1.041 54 V CA 1.261 63.608 62.300 0.078 0.000 1.040 54 V CB -0.427 31.504 31.823 0.181 0.000 0.671 54 V HN 0.158 nan 8.190 nan 0.000 0.455 55 Q N 0.089 119.883 119.800 -0.011 0.000 2.226 55 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 55 Q C 2.326 178.276 176.000 -0.084 0.000 0.975 55 Q CA 1.541 57.300 55.803 -0.074 0.000 0.866 55 Q CB -0.371 28.340 28.738 -0.044 0.000 0.915 55 Q HN 0.670 nan 8.270 nan 0.000 0.440 56 A N 0.289 123.085 122.820 -0.041 0.000 2.067 56 A HA -0.098 4.223 4.320 0.000 0.000 0.219 56 A C 2.193 179.738 177.584 -0.065 0.000 1.158 56 A CA 0.860 52.876 52.037 -0.034 0.000 0.661 56 A CB -0.365 18.639 19.000 0.007 0.000 0.801 56 A HN 0.212 nan 8.150 nan 0.000 0.452 57 V N -0.927 118.939 119.914 -0.080 0.000 2.720 57 V HA -0.292 3.828 4.120 0.000 0.000 0.256 57 V C 2.285 178.261 176.094 -0.196 0.000 1.082 57 V CA 1.723 63.961 62.300 -0.104 0.000 1.101 57 V CB -1.174 30.608 31.823 -0.067 0.000 0.693 57 V HN 0.714 nan 8.190 nan 0.000 0.479 58 c N 0.743 119.163 118.600 -0.301 0.000 2.449 58 c HA -0.030 4.540 4.570 0.000 0.000 0.283 58 c C 2.447 176.128 174.090 -0.681 0.000 1.453 58 c CA 1.096 57.055 56.329 -0.617 0.000 1.779 58 c CB -1.442 40.774 42.510 -0.489 0.000 1.779 58 c HN 0.734 nan 8.230 nan 0.000 0.546 59 S N -1.490 114.024 115.700 -0.310 0.000 2.663 59 S HA 0.220 4.690 4.470 0.000 0.000 0.243 59 S C 0.355 174.938 174.600 -0.028 0.000 1.009 59 S CA -0.398 57.709 58.200 -0.155 0.000 0.988 59 S CB -0.000 63.167 63.200 -0.054 0.000 0.896 59 S HN 0.693 nan 8.310 nan 0.000 0.502 60 Q N 1.505 121.258 119.800 -0.079 0.000 3.028 60 Q HA 0.368 4.708 4.340 0.000 0.000 0.204 60 Q C -0.255 175.675 176.000 -0.116 0.000 1.155 60 Q CA -0.782 54.912 55.803 -0.182 0.000 0.447 60 Q CB 0.219 28.652 28.738 -0.508 0.000 5.412 60 Q HN 0.266 nan 8.270 nan 0.000 0.322 61 K N 2.401 122.527 120.400 -0.458 0.000 2.363 61 K HA 0.012 4.332 4.320 0.000 0.000 0.289 61 K C -0.539 176.050 176.600 -0.017 0.000 1.063 61 K CA 0.109 56.319 56.287 -0.129 0.000 0.967 61 K CB -0.033 32.363 32.500 -0.175 0.000 0.987 61 K HN 0.382 nan 8.250 nan 0.000 0.473 62 N N 3.898 122.611 118.700 0.021 0.000 2.452 62 N HA 0.069 4.809 4.740 0.000 0.000 0.266 62 N C -0.697 174.689 175.510 -0.207 0.000 1.175 62 N CA -0.395 52.523 53.050 -0.220 0.000 0.945 62 N CB 0.665 39.088 38.487 -0.107 0.000 1.063 62 N HN 0.344 nan 8.380 nan 0.000 0.472 63 V N 0.550 120.288 119.914 -0.294 0.000 3.078 63 V HA 0.789 4.909 4.120 0.000 0.000 0.311 63 V C -0.135 175.838 176.094 -0.202 0.000 1.138 63 V CA -1.231 60.953 62.300 -0.192 0.000 1.007 63 V CB 1.089 32.820 31.823 -0.153 0.000 1.045 63 V HN 0.660 nan 8.190 nan 0.000 0.432 64 A N 1.193 123.931 122.820 -0.136 0.000 2.440 64 A HA 0.541 4.861 4.320 0.000 0.000 0.251 64 A C 0.446 177.961 177.584 -0.115 0.000 1.089 64 A CA -0.074 51.894 52.037 -0.116 0.000 0.779 64 A CB -0.279 18.673 19.000 -0.080 0.000 1.022 64 A HN 1.188 nan 8.150 nan 0.000 0.492 65 c N 1.852 120.387 118.600 -0.108 0.000 2.595 65 c HA 0.199 4.769 4.570 0.000 0.000 0.384 65 c C 2.010 176.056 174.090 -0.073 0.000 1.289 65 c CA -0.489 55.783 56.329 -0.095 0.000 2.372 65 c CB 0.365 42.825 42.510 -0.082 0.000 2.593 65 c HN 1.037 nan 8.230 nan 0.000 0.639 66 K N 1.531 121.891 120.400 -0.068 0.000 2.211 66 K HA -0.159 4.161 4.320 0.000 0.000 0.204 66 K C 1.419 177.991 176.600 -0.046 0.000 1.047 66 K CA 1.742 57.999 56.287 -0.051 0.000 0.935 66 K CB -0.134 32.340 32.500 -0.043 0.000 0.728 66 K HN 0.764 nan 8.250 nan 0.000 0.452 67 N N -0.553 118.116 118.700 -0.053 0.000 2.398 67 N HA -0.007 4.733 4.740 0.000 0.000 0.188 67 N C 0.968 176.454 175.510 -0.041 0.000 1.122 67 N CA 0.983 54.005 53.050 -0.048 0.000 0.866 67 N CB 0.590 39.041 38.487 -0.059 0.000 0.970 67 N HN 0.216 nan 8.380 nan 0.000 0.462 68 G N -1.159 107.615 108.800 -0.043 0.000 2.194 68 G HA2 -0.266 3.694 3.960 0.000 0.000 0.236 68 G HA3 -0.266 3.694 3.960 0.000 0.000 0.236 68 G C -0.123 174.754 174.900 -0.039 0.000 0.987 68 G CA 0.001 45.078 45.100 -0.038 0.000 0.635 68 G HN 0.382 nan 8.290 nan 0.000 0.520 69 Q N 0.354 120.130 119.800 -0.040 0.000 2.443 69 Q HA 0.468 4.808 4.340 0.000 0.000 0.232 69 Q C 1.609 177.577 176.000 -0.053 0.000 1.026 69 Q CA 0.923 56.706 55.803 -0.033 0.000 0.924 69 Q CB 0.846 29.572 28.738 -0.021 0.000 1.256 69 Q HN 0.592 nan 8.270 nan 0.000 0.519 70 T N -2.721 111.805 114.554 -0.047 0.000 3.105 70 T HA 0.025 4.375 4.350 0.000 0.000 0.253 70 T C 0.554 175.180 174.700 -0.124 0.000 1.047 70 T CA -0.263 61.788 62.100 -0.082 0.000 0.944 70 T CB -0.086 68.749 68.868 -0.055 0.000 1.016 70 T HN 0.529 nan 8.240 nan 0.000 0.544 71 N N 0.928 119.585 118.700 -0.072 0.000 2.466 71 N HA 0.145 4.885 4.740 0.000 0.000 0.251 71 N C -0.579 174.826 175.510 -0.174 0.000 1.164 71 N CA -0.437 52.595 53.050 -0.030 0.000 0.888 71 N CB -0.782 37.800 38.487 0.159 0.000 1.177 71 N HN 0.283 nan 8.380 nan 0.000 0.498 72 c N 0.643 118.993 118.600 -0.418 0.000 2.435 72 c HA 0.593 5.163 4.570 0.000 0.000 0.333 72 c C -0.741 172.905 174.090 -0.741 0.000 1.202 72 c CA -0.505 55.596 56.329 -0.379 0.000 1.830 72 c CB -0.095 42.280 42.510 -0.226 0.000 2.326 72 c HN 0.436 nan 8.230 nan 0.000 0.507 73 Y N 0.876 121.099 120.300 -0.128 0.000 2.457 73 Y HA 0.507 5.057 4.550 0.000 0.000 0.343 73 Y C -0.035 175.760 175.900 -0.175 0.000 0.994 73 Y CA -0.498 57.518 58.100 -0.140 0.000 1.031 73 Y CB 1.160 39.540 38.460 -0.133 0.000 1.246 73 Y HN 0.613 nan 8.280 nan 0.000 0.449 74 Q N 2.061 121.816 119.800 -0.076 0.000 2.271 74 Q HA 0.498 4.838 4.340 0.000 0.000 0.258 74 Q C -0.534 175.373 176.000 -0.156 0.000 0.936 74 Q CA -0.863 54.876 55.803 -0.108 0.000 0.909 74 Q CB 1.252 29.921 28.738 -0.115 0.000 1.253 74 Q HN 0.809 nan 8.270 nan 0.000 0.440 75 S N 3.098 118.764 115.700 -0.056 0.000 2.549 75 S HA 0.043 4.513 4.470 0.000 0.000 0.283 75 S C 0.346 174.998 174.600 0.087 0.000 1.320 75 S CA -0.310 57.872 58.200 -0.029 0.000 1.058 75 S CB 0.362 63.593 63.200 0.051 0.000 0.882 75 S HN 0.675 nan 8.310 nan 0.000 0.498 76 Y N 2.295 122.691 120.300 0.159 0.000 2.293 76 Y HA 0.080 4.630 4.550 0.000 0.000 0.291 76 Y C 1.594 177.642 175.900 0.247 0.000 1.137 76 Y CA 0.445 58.645 58.100 0.166 0.000 1.202 76 Y CB -0.421 38.095 38.460 0.094 0.000 0.990 76 Y HN 0.586 nan 8.280 nan 0.000 0.537 77 S N -0.701 115.169 115.700 0.284 0.000 2.638 77 S HA 0.374 4.844 4.470 0.000 0.000 0.298 77 S C 0.125 174.611 174.600 -0.191 0.000 1.111 77 S CA -0.774 57.483 58.200 0.095 0.000 1.027 77 S CB 1.346 64.590 63.200 0.073 0.000 1.064 77 S HN 0.279 nan 8.310 nan 0.000 0.525 78 T N 0.242 114.551 114.554 -0.409 0.000 2.898 78 T HA 0.575 4.925 4.350 0.000 0.000 0.301 78 T C -0.177 174.427 174.700 -0.160 0.000 1.049 78 T CA -0.409 61.403 62.100 -0.481 0.000 1.095 78 T CB 0.024 68.684 68.868 -0.348 0.000 0.976 78 T HN 0.476 nan 8.240 nan 0.000 0.539 79 M N 1.599 121.147 119.600 -0.086 0.000 2.591 79 M HA 0.377 4.857 4.480 0.000 0.000 0.306 79 M C 0.049 176.369 176.300 0.033 0.000 1.190 79 M CA -0.915 54.388 55.300 0.004 0.000 0.889 79 M CB 2.613 35.242 32.600 0.047 0.000 1.728 79 M HN 0.741 nan 8.290 nan 0.000 0.458 80 S N 3.011 118.750 115.700 0.064 0.000 2.481 80 S HA 0.607 5.077 4.470 0.000 0.000 0.276 80 S C -0.686 173.994 174.600 0.133 0.000 1.247 80 S CA -0.584 57.678 58.200 0.104 0.000 1.053 80 S CB -0.358 62.916 63.200 0.124 0.000 0.925 80 S HN 0.535 nan 8.310 nan 0.000 0.491 81 I N 1.752 122.392 120.570 0.118 0.000 3.074 81 I HA 0.714 4.884 4.170 0.000 0.000 0.310 81 I C -0.821 175.346 176.117 0.082 0.000 1.153 81 I CA -0.763 60.557 61.300 0.033 0.000 0.993 81 I CB 2.511 40.527 38.000 0.026 0.000 1.237 81 I HN 0.313 nan 8.210 nan 0.000 0.443 82 T N 1.823 116.398 114.554 0.035 0.000 2.840 82 T HA 0.370 4.720 4.350 0.000 0.000 0.287 82 T C -1.173 173.590 174.700 0.105 0.000 0.991 82 T CA -0.439 61.731 62.100 0.117 0.000 0.964 82 T CB 1.064 70.044 68.868 0.186 0.000 0.954 82 T HN 0.531 nan 8.240 nan 0.000 0.438 83 D N 1.989 122.439 120.400 0.084 0.000 2.198 83 D HA 0.353 4.993 4.640 0.000 0.000 0.245 83 D C -0.469 175.899 176.300 0.112 0.000 1.079 83 D CA -0.185 53.851 54.000 0.059 0.000 0.854 83 D CB 1.432 42.264 40.800 0.053 0.000 1.148 83 D HN 0.485 nan 8.370 nan 0.000 0.456 84 c N 2.939 121.592 118.600 0.089 0.000 2.281 84 c HA 0.479 5.049 4.570 0.000 0.000 0.323 84 c C 0.488 174.690 174.090 0.186 0.000 1.270 84 c CA -0.825 55.582 56.329 0.129 0.000 1.559 84 c CB 0.363 42.871 42.510 -0.003 0.000 2.239 84 c HN 0.474 nan 8.230 nan 0.000 0.488 85 R N 2.294 122.958 120.500 0.273 0.000 2.513 85 R HA 0.324 4.664 4.340 0.000 0.000 0.301 85 R C -0.308 176.143 176.300 0.253 0.000 0.968 85 R CA -0.281 55.965 56.100 0.243 0.000 0.872 85 R CB 1.122 31.501 30.300 0.131 0.000 1.177 85 R HN 0.905 nan 8.270 nan 0.000 0.444 86 E N 2.657 122.943 120.200 0.143 0.000 2.384 86 E HA 0.010 4.360 4.350 0.000 0.000 0.266 86 E C -0.359 176.172 176.600 -0.115 0.000 1.012 86 E CA -0.054 56.217 56.400 -0.216 0.000 0.901 86 E CB 0.815 30.364 29.700 -0.251 0.000 0.967 86 E HN 0.646 nan 8.360 nan 0.000 0.435 87 T N 0.950 115.412 114.554 -0.154 0.000 2.816 87 T HA 0.307 4.657 4.350 0.000 0.000 0.282 87 T C 1.224 175.881 174.700 -0.071 0.000 0.993 87 T CA -0.319 61.736 62.100 -0.075 0.000 0.994 87 T CB 1.472 70.305 68.868 -0.059 0.000 1.025 87 T HN 0.496 nan 8.240 nan 0.000 0.529 88 G N 0.178 108.954 108.800 -0.040 0.000 2.403 88 G HA2 -0.123 3.837 3.960 0.000 0.000 0.216 88 G HA3 -0.123 3.837 3.960 0.000 0.000 0.216 88 G C 1.721 176.601 174.900 -0.033 0.000 1.154 88 G CA 0.669 45.751 45.100 -0.031 0.000 0.784 88 G HN 0.936 nan 8.290 nan 0.000 0.538 89 S N -0.112 115.568 115.700 -0.034 0.000 2.515 89 S HA 0.106 4.576 4.470 0.000 0.000 0.231 89 S C 1.357 175.931 174.600 -0.043 0.000 0.987 89 S CA 0.634 58.816 58.200 -0.031 0.000 0.936 89 S CB -0.182 63.003 63.200 -0.024 0.000 0.766 89 S HN 0.212 nan 8.310 nan 0.000 0.528 90 S N 2.501 118.159 115.700 -0.070 0.000 2.465 90 S HA 0.305 4.775 4.470 0.000 0.000 0.280 90 S C -0.696 173.873 174.600 -0.052 0.000 1.232 90 S CA -0.444 57.699 58.200 -0.095 0.000 1.066 90 S CB -0.158 62.923 63.200 -0.198 0.000 0.929 90 S HN 0.285 nan 8.310 nan 0.000 0.494 91 K N 4.610 124.996 120.400 -0.024 0.000 2.471 91 K HA 0.157 4.477 4.320 0.000 0.000 0.252 91 K C -0.818 175.816 176.600 0.057 0.000 0.938 91 K CA -0.626 55.675 56.287 0.023 0.000 0.796 91 K CB 1.146 33.656 32.500 0.017 0.000 1.161 91 K HN 0.751 nan 8.250 nan 0.000 0.425 92 Y N 5.143 125.426 120.300 -0.028 0.000 2.702 92 Y HA -0.032 4.518 4.550 -0.000 0.000 0.336 92 Y C -0.821 175.074 175.900 -0.009 0.000 1.235 92 Y CA -0.395 57.697 58.100 -0.013 0.000 1.492 92 Y CB 0.667 39.124 38.460 -0.006 0.000 1.308 92 Y HN 0.484 nan 8.280 nan 0.000 0.589 93 P HA 0.053 nan 4.420 nan 0.000 0.253 93 P C -1.089 176.005 177.300 -0.343 0.000 1.260 93 P CA 0.438 62.993 63.100 -0.907 0.000 0.800 93 P CB -0.027 31.160 31.700 -0.855 0.000 1.162 94 N N 0.256 118.855 118.700 -0.168 0.000 3.229 94 N HA 0.149 4.889 4.740 0.000 0.000 0.275 94 N C -0.423 175.056 175.510 -0.051 0.000 1.225 94 N CA -0.456 52.542 53.050 -0.087 0.000 1.119 94 N CB -0.151 38.298 38.487 -0.064 0.000 1.392 94 N HN 0.097 nan 8.380 nan 0.000 0.520 95 c N 1.707 120.293 118.600 -0.023 0.000 2.648 95 c HA 0.482 5.052 4.570 0.000 0.000 0.415 95 c C 1.104 175.145 174.090 -0.082 0.000 1.366 95 c CA -0.879 55.425 56.329 -0.043 0.000 1.756 95 c CB -1.443 41.139 42.510 0.120 0.000 2.549 95 c HN 0.543 nan 8.230 nan 0.000 0.597 96 A N 3.693 126.357 122.820 -0.260 0.000 2.330 96 A HA 0.853 5.173 4.320 0.000 0.000 0.327 96 A C -1.181 176.164 177.584 -0.399 0.000 1.155 96 A CA -0.348 51.584 52.037 -0.174 0.000 0.803 96 A CB 0.634 19.575 19.000 -0.098 0.000 1.208 96 A HN 0.816 nan 8.150 nan 0.000 0.477 97 Y N 0.248 120.568 120.300 0.034 0.000 2.545 97 Y HA 0.530 5.080 4.550 0.000 0.000 0.348 97 Y C 0.169 176.101 175.900 0.054 0.000 1.002 97 Y CA -0.735 57.394 58.100 0.047 0.000 1.039 97 Y CB 2.241 40.738 38.460 0.062 0.000 1.271 97 Y HN 0.660 nan 8.280 nan 0.000 0.467 98 K N 1.348 121.884 120.400 0.227 0.000 2.240 98 K HA 0.413 4.733 4.320 0.000 0.000 0.271 98 K C -1.101 175.603 176.600 0.173 0.000 1.018 98 K CA -0.320 56.058 56.287 0.152 0.000 0.874 98 K CB 0.771 33.333 32.500 0.104 0.000 1.098 98 K HN 0.714 nan 8.250 nan 0.000 0.458 99 T N 3.343 117.990 114.554 0.155 0.000 2.728 99 T HA 0.181 4.531 4.350 0.000 0.000 0.296 99 T C -0.666 174.093 174.700 0.098 0.000 0.940 99 T CA -0.130 62.065 62.100 0.159 0.000 1.013 99 T CB 0.990 69.967 68.868 0.181 0.000 0.912 99 T HN 0.479 nan 8.240 nan 0.000 0.484 100 T N 4.054 118.663 114.554 0.092 0.000 2.847 100 T HA 0.357 4.707 4.350 0.000 0.000 0.291 100 T C -0.241 174.486 174.700 0.045 0.000 0.998 100 T CA -0.742 61.393 62.100 0.059 0.000 0.967 100 T CB 1.621 70.526 68.868 0.062 0.000 0.954 100 T HN 0.452 nan 8.240 nan 0.000 0.441 101 Q N 2.301 122.111 119.800 0.017 0.000 2.306 101 Q HA 0.757 5.097 4.340 0.000 0.000 0.241 101 Q C -0.832 175.184 176.000 0.026 0.000 0.948 101 Q CA -0.257 55.551 55.803 0.009 0.000 0.886 101 Q CB 0.940 29.657 28.738 -0.034 0.000 1.227 101 Q HN 0.916 nan 8.270 nan 0.000 0.457 102 A N 3.118 125.961 122.820 0.038 0.000 2.586 102 A HA 0.617 4.937 4.320 0.000 0.000 0.291 102 A C -1.662 175.948 177.584 0.043 0.000 1.062 102 A CA -0.937 51.124 52.037 0.040 0.000 0.666 102 A CB 1.234 20.263 19.000 0.049 0.000 1.281 102 A HN 0.816 nan 8.150 nan 0.000 0.421 103 N N 0.632 119.351 118.700 0.032 0.000 2.569 103 N HA 0.558 5.298 4.740 0.000 0.000 0.254 103 N C -1.016 174.497 175.510 0.006 0.000 1.004 103 N CA -0.401 52.658 53.050 0.015 0.000 0.904 103 N CB 1.523 40.011 38.487 0.002 0.000 1.165 103 N HN 0.580 nan 8.380 nan 0.000 0.513 104 K N 0.289 120.694 120.400 0.008 0.000 2.495 104 K HA 0.428 4.748 4.320 0.000 0.000 0.268 104 K C -1.003 175.584 176.600 -0.022 0.000 1.008 104 K CA -0.908 55.394 56.287 0.025 0.000 0.882 104 K CB 1.733 34.292 32.500 0.098 0.000 1.443 104 K HN 0.391 nan 8.250 nan 0.000 0.447 105 H N 1.363 120.464 119.070 0.051 0.000 2.610 105 H HA 0.233 4.789 4.556 -0.000 0.000 0.336 105 H C 0.028 175.367 175.328 0.018 0.000 1.087 105 H CA -0.160 55.908 56.048 0.033 0.000 1.405 105 H CB 0.783 30.554 29.762 0.016 0.000 1.460 105 H HN 0.479 nan 8.280 nan 0.000 0.538 106 I N 0.323 120.951 120.570 0.097 0.000 2.577 106 I HA 0.510 4.680 4.170 0.000 0.000 0.305 106 I C -0.503 175.523 176.117 -0.152 0.000 0.986 106 I CA -0.894 60.391 61.300 -0.025 0.000 1.189 106 I CB 1.522 39.560 38.000 0.064 0.000 1.355 106 I HN 0.344 nan 8.210 nan 0.000 0.476 107 I N 5.686 126.034 120.570 -0.369 0.000 2.447 107 I HA 0.474 4.644 4.170 0.000 0.000 0.287 107 I C -0.485 175.371 176.117 -0.435 0.000 1.023 107 I CA -0.894 60.221 61.300 -0.308 0.000 1.083 107 I CB 1.924 39.779 38.000 -0.242 0.000 1.245 107 I HN 0.566 nan 8.210 nan 0.000 0.434 108 V N 2.663 122.425 119.914 -0.252 0.000 2.914 108 V HA 0.936 5.056 4.120 0.000 0.000 0.314 108 V C -0.120 175.912 176.094 -0.104 0.000 1.084 108 V CA -0.739 61.437 62.300 -0.206 0.000 0.963 108 V CB 1.765 33.470 31.823 -0.197 0.000 1.025 108 V HN 0.734 nan 8.190 nan 0.000 0.432 109 A N 1.823 124.598 122.820 -0.074 0.000 2.301 109 A HA 0.777 5.097 4.320 0.000 0.000 0.312 109 A C -0.146 177.355 177.584 -0.138 0.000 1.182 109 A CA -0.338 51.685 52.037 -0.022 0.000 0.826 109 A CB 0.492 19.552 19.000 0.100 0.000 1.134 109 A HN 1.163 nan 8.150 nan 0.000 0.501 110 c N 1.491 119.991 118.600 -0.166 0.000 2.561 110 c HA 0.856 5.426 4.570 0.000 0.000 0.319 110 c C 0.115 173.871 174.090 -0.557 0.000 1.198 110 c CA -0.477 55.517 56.329 -0.558 0.000 1.665 110 c CB 0.899 42.788 42.510 -1.035 0.000 2.258 110 c HN 0.975 nan 8.230 nan 0.000 0.493 111 E N 0.075 119.985 120.200 -0.484 0.000 2.445 111 E HA 0.609 4.959 4.350 0.000 0.000 0.279 111 E C -0.244 176.370 176.600 0.024 0.000 1.018 111 E CA -0.315 56.043 56.400 -0.071 0.000 0.816 111 E CB 2.204 31.898 29.700 -0.012 0.000 1.356 111 E HN 1.278 nan 8.360 nan 0.000 0.462 112 G N 1.496 110.396 108.800 0.166 0.000 2.760 112 G HA2 -0.184 3.776 3.960 0.000 0.000 0.246 112 G HA3 -0.184 3.776 3.960 0.000 0.000 0.246 112 G C -0.942 174.048 174.900 0.151 0.000 1.359 112 G CA -0.398 44.772 45.100 0.117 0.000 0.861 112 G HN 0.452 nan 8.290 nan 0.000 0.541 113 N N 1.289 120.035 118.700 0.076 0.000 2.577 113 N HA 0.522 5.262 4.740 0.000 0.000 0.275 113 N C -1.606 173.924 175.510 0.033 0.000 1.091 113 N CA -0.955 52.128 53.050 0.054 0.000 0.843 113 N CB 1.064 39.569 38.487 0.029 0.000 1.295 113 N HN 0.770 nan 8.380 nan 0.000 0.530 114 P HA 0.080 nan 4.420 nan 0.000 0.269 114 P C -0.760 176.589 177.300 0.082 0.000 1.209 114 P CA -0.128 62.999 63.100 0.045 0.000 0.776 114 P CB 0.615 32.326 31.700 0.019 0.000 0.876 115 Y N 3.002 123.261 120.300 -0.069 0.000 2.624 115 Y HA 0.288 4.838 4.550 -0.000 0.000 0.354 115 Y C 0.333 176.156 175.900 -0.127 0.000 1.051 115 Y CA -0.311 57.733 58.100 -0.094 0.000 1.377 115 Y CB -0.306 38.089 38.460 -0.109 0.000 1.168 115 Y HN 0.246 nan 8.280 nan 0.000 0.525 116 V N 4.050 123.800 119.914 -0.273 0.000 3.141 116 V HA 0.750 4.870 4.120 0.000 0.000 0.312 116 V C -2.936 172.877 176.094 -0.468 0.000 1.157 116 V CA -3.405 58.706 62.300 -0.316 0.000 1.041 116 V CB 2.016 33.727 31.823 -0.187 0.000 1.071 116 V HN 0.444 nan 8.190 nan 0.000 0.441 117 P HA 0.330 nan 4.420 nan 0.000 0.271 117 P C 0.410 177.225 177.300 -0.808 0.000 1.220 117 P CA 0.196 62.797 63.100 -0.832 0.000 0.768 117 P CB 1.068 31.956 31.700 -1.352 0.000 0.848 118 V N -0.342 119.219 119.914 -0.589 0.000 3.485 118 V HA 0.363 4.483 4.120 0.000 0.000 0.280 118 V C 0.021 175.828 176.094 -0.478 0.000 1.495 118 V CA 0.470 62.496 62.300 -0.456 0.000 1.018 118 V CB -0.473 31.052 31.823 -0.496 0.000 0.818 118 V HN 0.454 nan 8.190 nan 0.000 0.436 119 H N -0.149 118.978 119.070 0.096 0.000 3.038 119 H HA 0.477 5.033 4.556 0.000 0.000 0.362 119 H C -1.940 173.520 175.328 0.220 0.000 1.167 119 H CA -0.862 55.321 56.048 0.225 0.000 1.197 119 H CB 2.336 32.149 29.762 0.084 0.000 1.840 119 H HN 0.242 nan 8.280 nan 0.000 0.540 120 F N 2.112 122.137 119.950 0.124 0.000 2.371 120 F HA 0.140 4.667 4.527 -0.000 0.000 0.363 120 F C 0.840 176.603 175.800 -0.062 0.000 1.122 120 F CA -0.213 57.720 58.000 -0.111 0.000 1.129 120 F CB 0.675 39.201 39.000 -0.790 0.000 1.173 120 F HN 0.530 nan 8.300 nan 0.000 0.489 121 D N 3.586 123.790 120.400 -0.325 0.000 2.201 121 D HA 0.370 5.010 4.640 0.000 0.000 0.209 121 D C -0.147 176.057 176.300 -0.161 0.000 0.961 121 D CA 1.172 55.066 54.000 -0.176 0.000 0.861 121 D CB 0.488 41.188 40.800 -0.167 0.000 0.997 121 D HN 0.603 nan 8.370 nan 0.000 0.486 122 A N -1.192 121.404 122.820 -0.372 0.000 2.490 122 A HA 0.561 4.881 4.320 0.000 0.000 0.292 122 A C -1.499 175.990 177.584 -0.158 0.000 1.047 122 A CA -0.294 51.669 52.037 -0.124 0.000 0.632 122 A CB 0.669 19.627 19.000 -0.070 0.000 1.323 122 A HN 0.172 nan 8.150 nan 0.000 0.448 123 S N -0.399 115.345 115.700 0.072 0.000 2.557 123 S HA 0.843 5.313 4.470 0.000 0.000 0.291 123 S C -0.260 174.392 174.600 0.086 0.000 1.116 123 S CA 0.021 58.292 58.200 0.119 0.000 0.992 123 S CB 0.901 64.249 63.200 0.248 0.000 1.028 123 S HN 2.265 nan 8.310 nan 0.000 0.484 124 V N 0.000 119.968 119.914 0.091 0.000 2.409 124 V HA 0.000 4.120 4.120 0.000 0.000 0.244 124 V CA 0.000 62.349 62.300 0.081 0.000 1.235 124 V CB 0.000 31.839 31.823 0.027 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556