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 3ev2_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSXXXX 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 0.000 176.611 176.600 0.018 0.000 0.988 1 K CA 0.000 56.296 56.287 0.015 0.000 0.838 1 K CB 0.000 32.509 32.500 0.014 0.000 1.064 2 E N 2.546 122.758 120.200 0.019 0.000 2.366 2 E HA 0.042 4.392 4.350 0.000 0.000 0.266 2 E C -0.271 176.348 176.600 0.030 0.000 1.015 2 E CA -0.023 56.392 56.400 0.024 0.000 0.906 2 E CB 0.661 30.374 29.700 0.023 0.000 0.979 2 E HN 0.546 nan 8.360 nan 0.000 0.443 3 T N 1.318 115.893 114.554 0.035 0.000 2.788 3 T HA 0.361 4.711 4.350 0.000 0.000 0.287 3 T C 1.226 175.959 174.700 0.055 0.000 1.007 3 T CA -0.197 61.927 62.100 0.040 0.000 1.005 3 T CB 1.532 70.423 68.868 0.037 0.000 1.012 3 T HN 0.492 nan 8.240 nan 0.000 0.530 4 A N 0.954 123.808 122.820 0.056 0.000 1.902 4 A HA 0.186 4.506 4.320 0.000 0.000 0.217 4 A C 2.649 180.301 177.584 0.113 0.000 1.181 4 A CA 1.792 53.876 52.037 0.078 0.000 0.623 4 A CB -1.560 17.476 19.000 0.059 0.000 0.818 4 A HN 1.229 nan 8.150 nan 0.000 0.443 5 A N -0.152 122.717 122.820 0.081 0.000 1.902 5 A HA 0.169 4.489 4.320 0.000 0.000 0.217 5 A C 2.500 180.178 177.584 0.157 0.000 1.181 5 A CA 2.067 54.162 52.037 0.096 0.000 0.623 5 A CB -0.996 18.028 19.000 0.040 0.000 0.818 5 A HN 1.057 nan 8.150 nan 0.000 0.443 6 A N -0.414 122.470 122.820 0.107 0.000 1.930 6 A HA -0.143 4.177 4.320 0.000 0.000 0.217 6 A C 2.126 179.768 177.584 0.095 0.000 1.175 6 A CA 1.899 53.992 52.037 0.093 0.000 0.627 6 A CB -0.416 18.619 19.000 0.058 0.000 0.815 6 A HN 0.541 nan 8.150 nan 0.000 0.443 7 K N -1.482 118.979 120.400 0.100 0.000 2.097 7 K HA -0.139 4.181 4.320 0.000 0.000 0.205 7 K C 1.758 178.412 176.600 0.091 0.000 1.050 7 K CA 1.482 57.813 56.287 0.074 0.000 0.938 7 K CB -0.291 32.256 32.500 0.079 0.000 0.718 7 K HN 0.454 nan 8.250 nan 0.000 0.442 8 F N 2.117 122.102 119.950 0.058 0.000 2.113 8 F HA -0.144 4.383 4.527 0.000 0.000 0.297 8 F C 1.840 177.693 175.800 0.088 0.000 1.103 8 F CA 1.611 59.687 58.000 0.128 0.000 1.248 8 F CB -0.001 39.083 39.000 0.139 0.000 0.999 8 F HN 0.089 nan 8.300 nan 0.000 0.475 9 E N 0.063 120.374 120.200 0.186 0.000 2.085 9 E HA -0.283 4.067 4.350 0.000 0.000 0.194 9 E C 2.332 178.908 176.600 -0.041 0.000 0.994 9 E CA 1.369 57.816 56.400 0.079 0.000 0.801 9 E CB -0.325 29.459 29.700 0.139 0.000 0.743 9 E HN 0.415 nan 8.360 nan 0.000 0.453 10 R N 0.984 121.461 120.500 -0.038 0.000 2.075 10 R HA -0.157 4.183 4.340 0.000 0.000 0.232 10 R C 2.083 178.309 176.300 -0.122 0.000 1.126 10 R CA 1.534 57.603 56.100 -0.053 0.000 0.963 10 R CB 0.054 30.332 30.300 -0.036 0.000 0.858 10 R HN 0.186 nan 8.270 nan 0.000 0.435 11 Q N -1.484 118.131 119.800 -0.308 0.000 2.331 11 Q HA -0.057 4.283 4.340 0.000 0.000 0.203 11 Q C 0.818 176.180 176.000 -1.063 0.000 0.944 11 Q CA 0.754 56.175 55.803 -0.636 0.000 0.892 11 Q CB 0.502 28.747 28.738 -0.822 0.000 0.983 11 Q HN 0.588 nan 8.270 nan 0.000 0.482 12 H N -2.150 116.599 119.070 -0.536 0.000 3.643 12 H HA 0.234 4.790 4.556 0.000 0.000 0.256 12 H C 0.144 175.261 175.328 -0.351 0.000 1.107 12 H CA -0.034 55.592 56.048 -0.704 0.000 1.175 12 H CB 0.879 29.983 29.762 -1.098 0.000 1.519 12 H HN 0.084 nan 8.280 nan 0.000 0.565 13 M N 1.457 120.996 119.600 -0.103 0.000 2.188 13 M HA 0.229 4.709 4.480 0.000 0.000 0.357 13 M C -0.521 175.844 176.300 0.107 0.000 1.204 13 M CA -0.017 55.299 55.300 0.026 0.000 1.095 13 M CB 1.299 33.929 32.600 0.051 0.000 1.604 13 M HN 0.035 nan 8.290 nan 0.000 0.464 14 D N 0.666 121.131 120.400 0.108 0.000 2.934 14 D HA 0.266 4.906 4.640 0.000 0.000 0.249 14 D C 0.126 176.544 176.300 0.197 0.000 1.293 14 D CA 0.014 54.092 54.000 0.131 0.000 0.812 14 D CB 0.694 41.583 40.800 0.148 0.000 1.439 14 D HN 0.431 nan 8.370 nan 0.000 0.555 15 S N -0.490 115.286 115.700 0.127 0.000 2.423 15 S HA -0.029 4.441 4.470 0.000 0.000 0.231 15 S C 1.124 175.781 174.600 0.096 0.000 1.014 15 S CA 0.151 58.422 58.200 0.118 0.000 0.965 15 S CB 0.019 63.269 63.200 0.083 0.000 0.785 15 S HN 0.440 nan 8.310 nan 0.000 0.495 22 S N 1.762 117.455 115.700 -0.013 0.000 2.617 22 S HA 0.360 4.830 4.470 0.000 0.000 0.259 22 S C 1.547 176.187 174.600 0.067 0.000 1.301 22 S CA 0.170 58.386 58.200 0.027 0.000 0.984 22 S CB 0.632 63.856 63.200 0.040 0.000 0.954 22 S HN 1.050 nan 8.310 nan 0.000 0.572 23 S N 0.075 115.807 115.700 0.053 0.000 2.555 23 S HA -0.046 4.424 4.470 0.000 0.000 0.230 23 S C 0.894 175.546 174.600 0.087 0.000 0.978 23 S CA 0.782 59.022 58.200 0.066 0.000 0.934 23 S CB -0.983 62.244 63.200 0.044 0.000 0.766 23 S HN 0.805 nan 8.310 nan 0.000 0.533 24 N N -0.509 118.242 118.700 0.086 0.000 2.325 24 N HA 0.166 4.906 4.740 0.000 0.000 0.182 24 N C 1.089 176.648 175.510 0.082 0.000 1.088 24 N CA 0.127 53.220 53.050 0.072 0.000 0.879 24 N CB -0.189 38.321 38.487 0.039 0.000 0.983 24 N HN 0.368 nan 8.380 nan 0.000 0.471 25 Y N 1.759 122.048 120.300 -0.018 0.000 2.002 25 Y HA -0.434 4.117 4.550 0.000 0.000 0.268 25 Y C 2.237 178.101 175.900 -0.060 0.000 1.177 25 Y CA 1.690 59.759 58.100 -0.052 0.000 1.111 25 Y CB -0.596 37.834 38.460 -0.050 0.000 0.952 25 Y HN 0.084 nan 8.280 nan 0.000 0.491 26 c N 0.944 119.615 118.600 0.118 0.000 2.413 26 c HA -0.214 4.356 4.570 0.000 0.000 0.276 26 c C 2.510 176.557 174.090 -0.072 0.000 1.248 26 c CA 1.328 57.659 56.329 0.003 0.000 1.742 26 c CB -1.462 41.151 42.510 0.172 0.000 2.017 26 c HN 0.661 nan 8.230 nan 0.000 0.481 27 N N 0.641 119.376 118.700 0.059 0.000 2.120 27 N HA -0.141 4.599 4.740 0.000 0.000 0.188 27 N C 1.790 177.286 175.510 -0.023 0.000 1.024 27 N CA 1.364 54.474 53.050 0.100 0.000 0.852 27 N CB -0.465 38.082 38.487 0.100 0.000 1.003 27 N HN 0.685 nan 8.380 nan 0.000 0.424 28 Q N -0.280 119.451 119.800 -0.114 0.000 2.020 28 Q HA 0.085 4.425 4.340 0.000 0.000 0.198 28 Q C 2.062 177.906 176.000 -0.260 0.000 0.974 28 Q CA 0.841 56.544 55.803 -0.166 0.000 0.829 28 Q CB -0.017 28.614 28.738 -0.179 0.000 0.894 28 Q HN 0.234 nan 8.270 nan 0.000 0.433 29 M N 0.046 119.366 119.600 -0.467 0.000 2.086 29 M HA -0.130 4.350 4.480 0.000 0.000 0.261 29 M C 2.140 178.261 176.300 -0.298 0.000 1.067 29 M CA 1.423 56.363 55.300 -0.600 0.000 1.116 29 M CB -0.734 31.102 32.600 -1.274 0.000 1.348 29 M HN 0.313 nan 8.290 nan 0.000 0.407 30 M N -0.338 119.131 119.600 -0.217 0.000 2.202 30 M HA -0.204 4.276 4.480 0.000 0.000 0.262 30 M C 2.048 178.303 176.300 -0.074 0.000 1.063 30 M CA 1.570 56.778 55.300 -0.154 0.000 1.097 30 M CB -1.248 31.067 32.600 -0.475 0.000 1.382 30 M HN 0.276 nan 8.290 nan 0.000 0.413 31 K N 0.172 120.531 120.400 -0.068 0.000 2.067 31 K HA -0.057 4.263 4.320 0.000 0.000 0.203 31 K C 2.083 178.655 176.600 -0.047 0.000 1.048 31 K CA 1.388 57.659 56.287 -0.027 0.000 0.954 31 K CB 0.115 32.605 32.500 -0.017 0.000 0.737 31 K HN 0.325 nan 8.250 nan 0.000 0.444 32 S N 0.492 116.139 115.700 -0.089 0.000 2.419 32 S HA -0.046 4.424 4.470 0.000 0.000 0.233 32 S C 1.521 176.078 174.600 -0.071 0.000 1.016 32 S CA 0.570 58.717 58.200 -0.088 0.000 0.974 32 S CB -0.132 62.991 63.200 -0.127 0.000 0.786 32 S HN 0.194 nan 8.310 nan 0.000 0.492 33 R N 1.687 122.147 120.500 -0.066 0.000 2.356 33 R HA 0.265 4.605 4.340 0.000 0.000 0.234 33 R C -0.110 176.174 176.300 -0.026 0.000 0.929 33 R CA -0.104 55.975 56.100 -0.036 0.000 1.084 33 R CB -1.081 29.227 30.300 0.013 0.000 1.105 33 R HN 0.452 nan 8.270 nan 0.000 0.515 34 N N 0.962 119.650 118.700 -0.020 0.000 2.740 34 N HA -0.191 4.549 4.740 0.000 0.000 0.248 34 N C 0.253 175.763 175.510 0.000 0.000 1.062 34 N CA 0.573 53.621 53.050 -0.003 0.000 0.704 34 N CB -1.257 37.228 38.487 -0.003 0.000 0.968 34 N HN 0.310 nan 8.380 nan 0.000 0.547 35 L N -0.574 120.647 121.223 -0.003 0.000 2.640 35 L HA 0.094 4.434 4.340 0.000 0.000 0.230 35 L C 1.520 178.423 176.870 0.055 0.000 1.123 35 L CA 0.939 55.775 54.840 -0.007 0.000 0.900 35 L CB 0.191 42.212 42.059 -0.063 0.000 1.146 35 L HN 0.242 nan 8.230 nan 0.000 0.484 36 T N -5.503 109.108 114.554 0.095 0.000 3.296 36 T HA 0.224 4.574 4.350 0.000 0.000 0.285 36 T C 1.056 175.898 174.700 0.236 0.000 1.014 36 T CA -0.476 61.736 62.100 0.187 0.000 0.920 36 T CB 0.439 69.432 68.868 0.208 0.000 1.143 36 T HN 0.032 nan 8.240 nan 0.000 0.522 37 K N 1.189 121.685 120.400 0.161 0.000 2.020 37 K HA 0.048 4.368 4.320 0.000 0.000 0.206 37 K C 1.290 178.000 176.600 0.183 0.000 1.038 37 K CA 1.228 57.619 56.287 0.174 0.000 0.947 37 K CB 0.057 32.610 32.500 0.088 0.000 0.744 37 K HN 0.177 nan 8.250 nan 0.000 0.442 38 D N 0.503 120.931 120.400 0.047 0.000 2.234 38 D HA -0.040 4.600 4.640 0.000 0.000 0.205 38 D C 0.530 176.660 176.300 -0.282 0.000 0.962 38 D CA 0.772 54.731 54.000 -0.068 0.000 0.855 38 D CB 0.261 41.031 40.800 -0.049 0.000 0.951 38 D HN 0.284 nan 8.370 nan 0.000 0.500 39 R N -1.952 118.419 120.500 -0.215 0.000 2.829 39 R HA 0.275 4.615 4.340 0.000 0.000 0.283 39 R C -1.634 174.675 176.300 0.015 0.000 1.013 39 R CA -0.774 55.130 56.100 -0.325 0.000 0.848 39 R CB 0.094 30.254 30.300 -0.233 0.000 1.291 39 R HN -0.147 nan 8.270 nan 0.000 0.496 40 c N 1.988 120.642 118.600 0.089 0.000 2.416 40 c HA 0.248 4.818 4.570 0.000 0.000 0.355 40 c C 0.535 174.724 174.090 0.165 0.000 1.211 40 c CA -0.252 56.195 56.329 0.196 0.000 1.699 40 c CB -0.597 41.988 42.510 0.125 0.000 2.310 40 c HN 0.643 nan 8.230 nan 0.000 0.539 41 K N 4.848 125.370 120.400 0.204 0.000 2.430 41 K HA 0.016 4.336 4.320 0.000 0.000 0.280 41 K C -1.442 175.294 176.600 0.227 0.000 1.063 41 K CA -0.705 55.669 56.287 0.146 0.000 1.071 41 K CB 0.620 33.166 32.500 0.076 0.000 0.899 41 K HN 0.346 nan 8.250 nan 0.000 0.473 42 P HA -0.261 nan 4.420 nan 0.000 0.216 42 P C -0.221 177.197 177.300 0.196 0.000 1.167 42 P CA 1.346 64.523 63.100 0.129 0.000 0.914 42 P CB 0.044 31.790 31.700 0.076 0.000 0.793 43 V N -5.660 114.341 119.914 0.146 0.000 3.049 43 V HA 0.788 4.908 4.120 0.000 0.000 0.309 43 V C -1.050 175.056 176.094 0.020 0.000 1.148 43 V CA -1.044 61.326 62.300 0.117 0.000 0.990 43 V CB 2.192 34.067 31.823 0.086 0.000 1.039 43 V HN 0.002 nan 8.190 nan 0.000 0.430 44 N N 0.091 118.750 118.700 -0.068 0.000 2.710 44 N HA 0.759 5.499 4.740 0.000 0.000 0.257 44 N C -1.390 173.917 175.510 -0.338 0.000 1.327 44 N CA -0.144 52.767 53.050 -0.231 0.000 0.861 44 N CB 2.776 41.022 38.487 -0.400 0.000 1.532 44 N HN 1.005 nan 8.380 nan 0.000 0.499 45 T N 1.500 115.733 114.554 -0.535 0.000 2.861 45 T HA 0.549 4.899 4.350 0.000 0.000 0.287 45 T C -1.354 172.852 174.700 -0.824 0.000 1.003 45 T CA -0.238 61.474 62.100 -0.647 0.000 0.977 45 T CB 0.353 68.672 68.868 -0.915 0.000 0.996 45 T HN 0.257 nan 8.240 nan 0.000 0.448 46 F N 1.645 121.395 119.950 -0.334 0.000 2.458 46 F HA 0.598 5.125 4.527 0.000 0.000 0.336 46 F C -0.005 175.478 175.800 -0.528 0.000 1.114 46 F CA -1.003 56.795 58.000 -0.336 0.000 0.987 46 F CB 1.552 40.482 39.000 -0.117 0.000 1.130 46 F HN 0.183 nan 8.300 nan 0.000 0.458 47 V N 3.871 123.625 119.914 -0.267 0.000 2.398 47 V HA 0.202 4.322 4.120 0.000 0.000 0.286 47 V C 0.462 176.398 176.094 -0.263 0.000 1.026 47 V CA -0.648 61.496 62.300 -0.260 0.000 0.868 47 V CB 1.135 32.939 31.823 -0.032 0.000 0.982 47 V HN 0.749 nan 8.190 nan 0.000 0.443 48 H N 1.422 120.526 119.070 0.056 0.000 2.539 48 H HA 0.251 4.807 4.556 0.000 0.000 0.269 48 H C 0.690 176.042 175.328 0.040 0.000 0.980 48 H CA -0.129 55.941 56.048 0.037 0.000 1.152 48 H CB 0.533 30.291 29.762 -0.006 0.000 1.407 48 H HN 0.594 nan 8.280 nan 0.000 0.564 49 E N 1.412 121.680 120.200 0.113 0.000 2.376 49 E HA 0.080 4.430 4.350 0.000 0.000 0.254 49 E C 0.744 177.399 176.600 0.091 0.000 1.213 49 E CA -0.208 56.249 56.400 0.094 0.000 0.945 49 E CB 0.824 30.573 29.700 0.082 0.000 1.057 49 E HN 0.239 nan 8.360 nan 0.000 0.479 50 S N -0.001 115.745 115.700 0.077 0.000 2.593 50 S HA 0.028 4.498 4.470 0.000 0.000 0.269 50 S C 1.147 175.797 174.600 0.082 0.000 1.334 50 S CA -0.644 57.599 58.200 0.072 0.000 1.015 50 S CB 0.668 63.902 63.200 0.057 0.000 0.912 50 S HN 0.486 nan 8.310 nan 0.000 0.541 51 L N 2.399 123.671 121.223 0.082 0.000 2.042 51 L HA 0.006 4.346 4.340 0.000 0.000 0.210 51 L C 2.613 179.527 176.870 0.072 0.000 1.076 51 L CA 2.482 57.379 54.840 0.095 0.000 0.749 51 L CB -1.555 40.555 42.059 0.086 0.000 0.893 51 L HN 0.956 nan 8.230 nan 0.000 0.432 52 A N -0.824 122.028 122.820 0.054 0.000 1.908 52 A HA -0.258 4.062 4.320 0.000 0.000 0.218 52 A C 2.009 179.616 177.584 0.039 0.000 1.181 52 A CA 2.073 54.133 52.037 0.039 0.000 0.627 52 A CB -0.930 18.091 19.000 0.035 0.000 0.818 52 A HN 0.544 nan 8.150 nan 0.000 0.445 53 D N -0.589 119.841 120.400 0.050 0.000 2.117 53 D HA -0.078 4.562 4.640 0.000 0.000 0.198 53 D C 2.021 178.352 176.300 0.051 0.000 0.982 53 D CA 1.325 55.356 54.000 0.052 0.000 0.828 53 D CB -0.294 40.541 40.800 0.059 0.000 0.967 53 D HN 0.212 nan 8.370 nan 0.000 0.464 54 V N 0.599 120.555 119.914 0.071 0.000 2.427 54 V HA -0.209 3.911 4.120 0.000 0.000 0.248 54 V C 2.333 178.430 176.094 0.005 0.000 1.051 54 V CA 1.444 63.794 62.300 0.083 0.000 1.048 54 V CB -0.466 31.469 31.823 0.186 0.000 0.666 54 V HN 0.205 nan 8.190 nan 0.000 0.456 55 Q N -0.066 119.731 119.800 -0.005 0.000 2.167 55 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 55 Q C 2.321 178.273 176.000 -0.080 0.000 0.970 55 Q CA 1.526 57.288 55.803 -0.068 0.000 0.855 55 Q CB -0.360 28.357 28.738 -0.034 0.000 0.911 55 Q HN 0.669 nan 8.270 nan 0.000 0.438 56 A N 0.302 123.100 122.820 -0.036 0.000 2.121 56 A HA -0.078 4.242 4.320 0.000 0.000 0.218 56 A C 2.163 179.712 177.584 -0.058 0.000 1.154 56 A CA 0.738 52.759 52.037 -0.028 0.000 0.679 56 A CB -0.293 18.716 19.000 0.015 0.000 0.795 56 A HN 0.199 nan 8.150 nan 0.000 0.458 57 V N -1.015 118.852 119.914 -0.080 0.000 2.626 57 V HA -0.282 3.838 4.120 0.000 0.000 0.252 57 V C 2.317 178.288 176.094 -0.206 0.000 1.067 57 V CA 1.724 63.960 62.300 -0.107 0.000 1.081 57 V CB -1.155 30.623 31.823 -0.076 0.000 0.686 57 V HN 0.711 nan 8.190 nan 0.000 0.468 58 c N 0.843 119.250 118.600 -0.320 0.000 2.430 58 c HA -0.053 4.517 4.570 0.000 0.000 0.288 58 c C 2.567 176.243 174.090 -0.691 0.000 1.448 58 c CA 1.216 57.144 56.329 -0.667 0.000 1.784 58 c CB -1.455 40.749 42.510 -0.511 0.000 1.776 58 c HN 0.740 nan 8.230 nan 0.000 0.547 59 S N -1.504 114.028 115.700 -0.281 0.000 2.593 59 S HA 0.191 4.661 4.470 0.000 0.000 0.236 59 S C 0.521 175.133 174.600 0.020 0.000 0.991 59 S CA -0.365 57.773 58.200 -0.104 0.000 0.963 59 S CB -0.009 63.176 63.200 -0.025 0.000 0.865 59 S HN 0.701 nan 8.310 nan 0.000 0.488 60 Q N 1.504 121.281 119.800 -0.039 0.000 3.052 60 Q HA 0.351 4.691 4.340 0.000 0.000 0.218 60 Q C -0.201 175.708 176.000 -0.151 0.000 1.162 60 Q CA -0.623 55.064 55.803 -0.195 0.000 0.379 60 Q CB 0.156 28.573 28.738 -0.535 0.000 5.651 60 Q HN 0.252 nan 8.270 nan 0.000 0.323 61 K N 2.444 122.543 120.400 -0.503 0.000 2.338 61 K HA 0.045 4.365 4.320 0.000 0.000 0.290 61 K C -0.611 175.937 176.600 -0.086 0.000 1.069 61 K CA 0.078 56.258 56.287 -0.178 0.000 0.941 61 K CB 0.010 32.382 32.500 -0.212 0.000 1.023 61 K HN 0.373 nan 8.250 nan 0.000 0.477 62 N N 3.962 122.616 118.700 -0.077 0.000 2.431 62 N HA 0.066 4.806 4.740 0.000 0.000 0.265 62 N C -0.664 174.685 175.510 -0.268 0.000 1.184 62 N CA -0.409 52.425 53.050 -0.360 0.000 0.943 62 N CB 0.632 38.977 38.487 -0.237 0.000 1.080 62 N HN 0.320 nan 8.380 nan 0.000 0.477 63 V N 0.654 120.373 119.914 -0.325 0.000 3.102 63 V HA 0.804 4.924 4.120 0.000 0.000 0.312 63 V C -0.059 175.917 176.094 -0.198 0.000 1.135 63 V CA -1.229 60.950 62.300 -0.201 0.000 1.022 63 V CB 1.073 32.803 31.823 -0.155 0.000 1.056 63 V HN 0.642 nan 8.190 nan 0.000 0.436 64 A N 0.973 123.715 122.820 -0.131 0.000 2.425 64 A HA 0.547 4.867 4.320 0.000 0.000 0.249 64 A C 0.432 177.961 177.584 -0.092 0.000 1.084 64 A CA -0.060 51.915 52.037 -0.104 0.000 0.781 64 A CB -0.186 18.772 19.000 -0.071 0.000 1.019 64 A HN 1.181 nan 8.150 nan 0.000 0.490 65 c N 1.508 120.063 118.600 -0.075 0.000 2.520 65 c HA 0.228 4.798 4.570 0.000 0.000 0.376 65 c C 2.006 176.079 174.090 -0.029 0.000 1.268 65 c CA -0.523 55.779 56.329 -0.046 0.000 2.414 65 c CB 0.481 42.975 42.510 -0.027 0.000 2.521 65 c HN 1.036 nan 8.230 nan 0.000 0.618 66 K N 1.486 121.882 120.400 -0.006 0.000 2.152 66 K HA -0.162 4.158 4.320 0.000 0.000 0.206 66 K C 1.367 177.965 176.600 -0.004 0.000 1.048 66 K CA 1.864 58.151 56.287 0.000 0.000 0.933 66 K CB -0.174 32.341 32.500 0.025 0.000 0.721 66 K HN 0.767 nan 8.250 nan 0.000 0.447 67 N N -0.512 118.181 118.700 -0.010 0.000 2.461 67 N HA -0.004 4.737 4.740 0.000 0.000 0.188 67 N C 0.945 176.441 175.510 -0.024 0.000 1.134 67 N CA 0.952 53.989 53.050 -0.021 0.000 0.878 67 N CB 0.579 39.042 38.487 -0.041 0.000 0.972 67 N HN 0.226 nan 8.380 nan 0.000 0.456 68 G N -1.077 107.708 108.800 -0.026 0.000 2.194 68 G HA2 -0.288 3.672 3.960 0.000 0.000 0.236 68 G HA3 -0.288 3.672 3.960 0.000 0.000 0.236 68 G C -0.167 174.714 174.900 -0.031 0.000 0.987 68 G CA 0.063 45.147 45.100 -0.027 0.000 0.635 68 G HN 0.480 nan 8.290 nan 0.000 0.520 69 Q N -0.354 119.426 119.800 -0.033 0.000 2.443 69 Q HA 0.500 4.840 4.340 0.000 0.000 0.232 69 Q C 1.135 177.109 176.000 -0.044 0.000 1.026 69 Q CA 0.668 56.452 55.803 -0.031 0.000 0.924 69 Q CB 0.957 29.678 28.738 -0.028 0.000 1.256 69 Q HN 0.179 nan 8.270 nan 0.000 0.519 70 T N -0.221 114.309 114.554 -0.040 0.000 3.054 70 T HA 0.019 4.369 4.350 0.000 0.000 0.255 70 T C 0.438 175.079 174.700 -0.098 0.000 1.035 70 T CA -0.051 62.007 62.100 -0.069 0.000 0.941 70 T CB -0.006 68.833 68.868 -0.049 0.000 1.026 70 T HN 0.589 nan 8.240 nan 0.000 0.533 71 N N 0.949 119.626 118.700 -0.039 0.000 2.389 71 N HA 0.143 4.883 4.740 0.000 0.000 0.237 71 N C -0.385 175.103 175.510 -0.038 0.000 1.148 71 N CA -0.310 52.765 53.050 0.042 0.000 0.854 71 N CB -1.101 37.494 38.487 0.180 0.000 1.115 71 N HN 0.223 nan 8.380 nan 0.000 0.492 72 c N 0.649 119.085 118.600 -0.274 0.000 2.366 72 c HA 0.585 5.155 4.570 0.000 0.000 0.345 72 c C -0.679 173.071 174.090 -0.567 0.000 1.209 72 c CA -0.458 55.730 56.329 -0.235 0.000 2.050 72 c CB -0.271 42.148 42.510 -0.151 0.000 2.359 72 c HN 0.422 nan 8.230 nan 0.000 0.527 73 Y N 0.810 121.032 120.300 -0.130 0.000 2.492 73 Y HA 0.513 5.063 4.550 0.000 0.000 0.346 73 Y C -0.035 175.755 175.900 -0.184 0.000 0.997 73 Y CA -0.538 57.474 58.100 -0.146 0.000 1.025 73 Y CB 1.142 39.520 38.460 -0.138 0.000 1.263 73 Y HN 0.611 nan 8.280 nan 0.000 0.454 74 Q N 1.891 121.641 119.800 -0.085 0.000 2.282 74 Q HA 0.528 4.868 4.340 0.000 0.000 0.260 74 Q C -0.614 175.284 176.000 -0.169 0.000 0.964 74 Q CA -0.896 54.835 55.803 -0.121 0.000 0.880 74 Q CB 1.357 30.015 28.738 -0.133 0.000 1.286 74 Q HN 0.818 nan 8.270 nan 0.000 0.445 75 S N 2.971 118.633 115.700 -0.063 0.000 2.549 75 S HA 0.048 4.518 4.470 0.000 0.000 0.283 75 S C 0.376 175.027 174.600 0.084 0.000 1.320 75 S CA -0.332 57.856 58.200 -0.020 0.000 1.058 75 S CB 0.351 63.597 63.200 0.076 0.000 0.882 75 S HN 0.672 nan 8.310 nan 0.000 0.498 76 Y N 2.295 122.683 120.300 0.146 0.000 2.293 76 Y HA 0.031 4.581 4.550 0.000 0.000 0.291 76 Y C 1.656 177.700 175.900 0.241 0.000 1.137 76 Y CA 0.738 58.921 58.100 0.138 0.000 1.202 76 Y CB -0.555 37.954 38.460 0.083 0.000 0.990 76 Y HN 0.841 nan 8.280 nan 0.000 0.537 77 S N -1.355 114.550 115.700 0.341 0.000 2.600 77 S HA 0.487 4.957 4.470 0.000 0.000 0.300 77 S C -0.010 174.547 174.600 -0.072 0.000 1.087 77 S CA -0.733 57.578 58.200 0.185 0.000 0.965 77 S CB 1.664 64.933 63.200 0.115 0.000 1.089 77 S HN 0.212 nan 8.310 nan 0.000 0.496 78 T N -0.187 114.159 114.554 -0.346 0.000 2.855 78 T HA 0.447 4.797 4.350 0.000 0.000 0.314 78 T C -0.062 174.555 174.700 -0.138 0.000 1.077 78 T CA -0.309 61.535 62.100 -0.427 0.000 1.095 78 T CB -0.261 68.413 68.868 -0.324 0.000 0.987 78 T HN 0.663 nan 8.240 nan 0.000 0.546 79 M N 1.510 121.061 119.600 -0.082 0.000 2.518 79 M HA 0.349 4.829 4.480 0.000 0.000 0.300 79 M C -0.009 176.303 176.300 0.021 0.000 1.175 79 M CA -0.845 54.455 55.300 0.001 0.000 0.890 79 M CB 2.666 35.292 32.600 0.043 0.000 1.710 79 M HN 0.772 nan 8.290 nan 0.000 0.453 80 S N 3.783 119.514 115.700 0.052 0.000 2.481 80 S HA 0.589 5.059 4.470 0.000 0.000 0.276 80 S C -0.576 174.090 174.600 0.110 0.000 1.247 80 S CA -0.518 57.739 58.200 0.096 0.000 1.053 80 S CB -0.276 63.000 63.200 0.127 0.000 0.925 80 S HN 0.566 nan 8.310 nan 0.000 0.491 81 I N 1.599 122.222 120.570 0.089 0.000 3.264 81 I HA 0.742 4.912 4.170 0.000 0.000 0.315 81 I C -1.052 175.093 176.117 0.046 0.000 1.154 81 I CA -0.893 60.385 61.300 -0.036 0.000 0.962 81 I CB 2.349 40.325 38.000 -0.040 0.000 1.265 81 I HN 0.349 nan 8.210 nan 0.000 0.463 82 T N 1.121 115.676 114.554 0.002 0.000 3.011 82 T HA 0.332 4.682 4.350 0.000 0.000 0.303 82 T C -1.284 173.462 174.700 0.077 0.000 0.997 82 T CA -0.455 61.698 62.100 0.089 0.000 1.007 82 T CB 1.309 70.265 68.868 0.146 0.000 1.017 82 T HN 0.514 nan 8.240 nan 0.000 0.443 83 D N 1.793 122.231 120.400 0.063 0.000 2.225 83 D HA 0.358 4.998 4.640 0.000 0.000 0.248 83 D C -0.468 175.896 176.300 0.107 0.000 1.096 83 D CA -0.126 53.902 54.000 0.047 0.000 0.863 83 D CB 1.384 42.212 40.800 0.046 0.000 1.156 83 D HN 0.493 nan 8.370 nan 0.000 0.450 84 c N 3.055 121.709 118.600 0.090 0.000 2.301 84 c HA 0.458 5.029 4.570 0.000 0.000 0.323 84 c C 0.449 174.668 174.090 0.214 0.000 1.265 84 c CA -0.793 55.623 56.329 0.145 0.000 1.503 84 c CB 0.246 42.765 42.510 0.016 0.000 2.195 84 c HN 0.490 nan 8.230 nan 0.000 0.477 85 R N 2.420 123.094 120.500 0.289 0.000 2.480 85 R HA 0.319 4.659 4.340 0.000 0.000 0.306 85 R C -0.251 176.180 176.300 0.218 0.000 0.958 85 R CA -0.284 55.962 56.100 0.243 0.000 0.861 85 R CB 0.984 31.362 30.300 0.129 0.000 1.171 85 R HN 0.881 nan 8.270 nan 0.000 0.445 86 E N 2.917 123.171 120.200 0.090 0.000 2.415 86 E HA -0.010 4.340 4.350 0.000 0.000 0.263 86 E C -0.299 176.220 176.600 -0.136 0.000 0.995 86 E CA 0.035 56.272 56.400 -0.271 0.000 0.915 86 E CB 0.747 30.278 29.700 -0.281 0.000 0.951 86 E HN 0.656 nan 8.360 nan 0.000 0.449 87 T N 1.085 115.541 114.554 -0.163 0.000 2.754 87 T HA 0.267 4.617 4.350 0.000 0.000 0.286 87 T C 1.235 175.892 174.700 -0.071 0.000 0.997 87 T CA -0.327 61.727 62.100 -0.078 0.000 0.982 87 T CB 1.407 70.239 68.868 -0.060 0.000 1.027 87 T HN 0.494 nan 8.240 nan 0.000 0.529 88 G N 0.135 108.911 108.800 -0.039 0.000 2.408 88 G HA2 -0.100 3.861 3.960 0.000 0.000 0.215 88 G HA3 -0.100 3.861 3.960 0.000 0.000 0.215 88 G C 1.659 176.540 174.900 -0.032 0.000 1.156 88 G CA 0.546 45.628 45.100 -0.030 0.000 0.793 88 G HN 0.909 nan 8.290 nan 0.000 0.535 89 S N -0.076 115.605 115.700 -0.032 0.000 2.603 89 S HA 0.147 4.617 4.470 0.000 0.000 0.229 89 S C 1.203 175.779 174.600 -0.040 0.000 0.972 89 S CA 0.460 58.643 58.200 -0.028 0.000 0.935 89 S CB -0.095 63.092 63.200 -0.022 0.000 0.769 89 S HN 0.217 nan 8.310 nan 0.000 0.536 90 S N 1.983 117.644 115.700 -0.064 0.000 2.505 90 S HA 0.429 4.899 4.470 0.000 0.000 0.276 90 S C -0.678 173.893 174.600 -0.048 0.000 1.274 90 S CA -0.442 57.706 58.200 -0.087 0.000 1.053 90 S CB 0.054 63.145 63.200 -0.181 0.000 0.919 90 S HN 0.241 nan 8.310 nan 0.000 0.490 91 K N 3.968 124.354 120.400 -0.024 0.000 2.565 91 K HA 0.138 4.458 4.320 0.000 0.000 0.249 91 K C -1.185 175.444 176.600 0.048 0.000 0.958 91 K CA -0.551 55.748 56.287 0.020 0.000 0.806 91 K CB 1.288 33.794 32.500 0.011 0.000 1.194 91 K HN 0.786 nan 8.250 nan 0.000 0.434 92 Y N 5.215 125.501 120.300 -0.024 0.000 2.702 92 Y HA 0.003 4.553 4.550 0.000 0.000 0.336 92 Y C -0.805 175.091 175.900 -0.006 0.000 1.235 92 Y CA -0.469 57.625 58.100 -0.009 0.000 1.492 92 Y CB 0.700 39.159 38.460 -0.002 0.000 1.308 92 Y HN 0.470 nan 8.280 nan 0.000 0.589 93 P HA 0.011 nan 4.420 nan 0.000 0.245 93 P C -1.082 176.000 177.300 -0.364 0.000 1.212 93 P CA 0.511 62.975 63.100 -1.060 0.000 0.774 93 P CB -0.024 31.128 31.700 -0.914 0.000 0.999 94 N N 0.310 118.900 118.700 -0.183 0.000 2.918 94 N HA 0.158 4.898 4.740 0.000 0.000 0.247 94 N C -0.482 175.006 175.510 -0.037 0.000 1.117 94 N CA -0.373 52.627 53.050 -0.084 0.000 1.005 94 N CB -0.097 38.350 38.487 -0.066 0.000 1.297 94 N HN 0.086 nan 8.380 nan 0.000 0.513 95 c N 1.792 120.396 118.600 0.006 0.000 2.499 95 c HA 0.638 5.208 4.570 0.000 0.000 0.386 95 c C 0.979 175.037 174.090 -0.054 0.000 1.293 95 c CA -0.896 55.426 56.329 -0.011 0.000 1.884 95 c CB -1.097 41.510 42.510 0.162 0.000 2.509 95 c HN 0.614 nan 8.230 nan 0.000 0.566 96 A N 3.563 126.240 122.820 -0.240 0.000 2.331 96 A HA 0.832 5.152 4.320 0.000 0.000 0.320 96 A C -1.263 176.092 177.584 -0.382 0.000 1.138 96 A CA -0.333 51.608 52.037 -0.160 0.000 0.790 96 A CB 0.586 19.533 19.000 -0.089 0.000 1.206 96 A HN 0.815 nan 8.150 nan 0.000 0.470 97 Y N 0.382 120.705 120.300 0.039 0.000 2.536 97 Y HA 0.543 5.093 4.550 0.000 0.000 0.347 97 Y C 0.260 176.193 175.900 0.056 0.000 1.000 97 Y CA -0.704 57.426 58.100 0.052 0.000 1.051 97 Y CB 2.255 40.755 38.460 0.068 0.000 1.259 97 Y HN 0.655 nan 8.280 nan 0.000 0.468 98 K N 1.373 121.904 120.400 0.219 0.000 2.281 98 K HA 0.365 4.685 4.320 0.000 0.000 0.272 98 K C -1.068 175.633 176.600 0.168 0.000 1.048 98 K CA -0.296 56.080 56.287 0.147 0.000 0.898 98 K CB 0.566 33.124 32.500 0.098 0.000 1.128 98 K HN 0.683 nan 8.250 nan 0.000 0.460 99 T N 3.521 118.168 114.554 0.155 0.000 2.723 99 T HA 0.146 4.496 4.350 0.000 0.000 0.297 99 T C -0.564 174.193 174.700 0.095 0.000 0.925 99 T CA -0.130 62.064 62.100 0.156 0.000 1.030 99 T CB 0.818 69.794 68.868 0.179 0.000 0.905 99 T HN 0.466 nan 8.240 nan 0.000 0.502 100 T N 4.143 118.749 114.554 0.086 0.000 2.786 100 T HA 0.383 4.733 4.350 0.000 0.000 0.283 100 T C -0.160 174.562 174.700 0.037 0.000 0.992 100 T CA -0.755 61.376 62.100 0.053 0.000 0.954 100 T CB 1.660 70.560 68.868 0.054 0.000 0.934 100 T HN 0.438 nan 8.240 nan 0.000 0.440 101 Q N 2.139 121.945 119.800 0.011 0.000 2.259 101 Q HA 0.758 5.098 4.340 0.000 0.000 0.246 101 Q C -0.818 175.190 176.000 0.014 0.000 0.920 101 Q CA -0.281 55.522 55.803 -0.000 0.000 0.895 101 Q CB 1.002 29.717 28.738 -0.038 0.000 1.220 101 Q HN 0.926 nan 8.270 nan 0.000 0.439 102 A N 3.180 126.015 122.820 0.024 0.000 2.566 102 A HA 0.611 4.931 4.320 0.000 0.000 0.290 102 A C -1.691 175.908 177.584 0.025 0.000 1.071 102 A CA -0.878 51.174 52.037 0.023 0.000 0.658 102 A CB 1.268 20.286 19.000 0.031 0.000 1.285 102 A HN 0.745 nan 8.150 nan 0.000 0.427 103 N N 1.153 119.860 118.700 0.012 0.000 2.617 103 N HA 0.407 5.147 4.740 0.000 0.000 0.263 103 N C -1.375 174.116 175.510 -0.032 0.000 1.074 103 N CA -0.192 52.854 53.050 -0.007 0.000 0.841 103 N CB 1.472 39.949 38.487 -0.016 0.000 1.221 103 N HN 0.592 nan 8.380 nan 0.000 0.529 104 K N 0.377 120.759 120.400 -0.031 0.000 2.466 104 K HA 0.424 4.744 4.320 0.000 0.000 0.260 104 K C -0.665 175.886 176.600 -0.082 0.000 1.011 104 K CA -0.802 55.460 56.287 -0.042 0.000 0.871 104 K CB 2.076 34.607 32.500 0.052 0.000 1.404 104 K HN 0.335 nan 8.250 nan 0.000 0.450 105 H N 1.532 120.627 119.070 0.041 0.000 2.683 105 H HA 0.187 4.743 4.556 0.000 0.000 0.339 105 H C 0.112 175.444 175.328 0.007 0.000 1.081 105 H CA 0.050 56.112 56.048 0.024 0.000 1.432 105 H CB 0.590 30.356 29.762 0.008 0.000 1.462 105 H HN 0.479 nan 8.280 nan 0.000 0.557 106 I N 0.319 120.944 120.570 0.092 0.000 2.607 106 I HA 0.517 4.687 4.170 0.000 0.000 0.305 106 I C -0.477 175.536 176.117 -0.173 0.000 0.995 106 I CA -0.899 60.381 61.300 -0.034 0.000 1.148 106 I CB 1.537 39.594 38.000 0.096 0.000 1.323 106 I HN 0.328 nan 8.210 nan 0.000 0.461 107 I N 5.666 125.986 120.570 -0.417 0.000 2.447 107 I HA 0.472 4.642 4.170 0.000 0.000 0.287 107 I C -0.602 175.217 176.117 -0.496 0.000 1.023 107 I CA -0.892 60.201 61.300 -0.345 0.000 1.083 107 I CB 1.968 39.810 38.000 -0.264 0.000 1.245 107 I HN 0.557 nan 8.210 nan 0.000 0.434 108 V N 2.696 122.440 119.914 -0.285 0.000 2.823 108 V HA 0.912 5.032 4.120 0.000 0.000 0.312 108 V C -0.056 175.982 176.094 -0.093 0.000 1.072 108 V CA -0.767 61.386 62.300 -0.244 0.000 0.937 108 V CB 1.695 33.382 31.823 -0.227 0.000 1.013 108 V HN 0.732 nan 8.190 nan 0.000 0.430 109 A N 2.326 125.122 122.820 -0.041 0.000 2.301 109 A HA 0.748 5.068 4.320 0.000 0.000 0.298 109 A C -0.021 177.496 177.584 -0.110 0.000 1.185 109 A CA -0.287 51.761 52.037 0.018 0.000 0.830 109 A CB 0.307 19.375 19.000 0.113 0.000 1.112 109 A HN 1.145 nan 8.150 nan 0.000 0.508 110 c N 1.423 119.922 118.600 -0.169 0.000 2.529 110 c HA 0.887 5.457 4.570 0.000 0.000 0.329 110 c C 0.234 173.978 174.090 -0.577 0.000 1.194 110 c CA -0.443 55.548 56.329 -0.564 0.000 1.779 110 c CB 1.014 42.890 42.510 -1.056 0.000 2.322 110 c HN 0.983 nan 8.230 nan 0.000 0.500 111 E N -0.293 119.586 120.200 -0.534 0.000 2.437 111 E HA 0.557 4.907 4.350 0.000 0.000 0.280 111 E C -0.277 176.331 176.600 0.014 0.000 1.044 111 E CA -0.170 56.165 56.400 -0.109 0.000 0.826 111 E CB 2.088 31.777 29.700 -0.019 0.000 1.358 111 E HN 1.295 nan 8.360 nan 0.000 0.459 112 G N 1.404 110.297 108.800 0.155 0.000 2.782 112 G HA2 -0.195 3.765 3.960 0.000 0.000 0.228 112 G HA3 -0.195 3.765 3.960 0.000 0.000 0.228 112 G C -0.837 174.159 174.900 0.159 0.000 1.372 112 G CA -0.096 45.077 45.100 0.121 0.000 0.862 112 G HN 0.530 nan 8.290 nan 0.000 0.547 113 N N 1.097 119.849 118.700 0.086 0.000 2.577 113 N HA 0.568 5.308 4.740 0.000 0.000 0.275 113 N C -1.497 174.039 175.510 0.043 0.000 1.091 113 N CA -0.865 52.224 53.050 0.065 0.000 0.843 113 N CB 1.122 39.632 38.487 0.039 0.000 1.295 113 N HN 0.760 nan 8.380 nan 0.000 0.530 114 P HA 0.085 nan 4.420 nan 0.000 0.269 114 P C -0.882 176.475 177.300 0.094 0.000 1.209 114 P CA -0.128 63.005 63.100 0.057 0.000 0.776 114 P CB 0.529 32.248 31.700 0.032 0.000 0.876 115 Y N 2.887 123.152 120.300 -0.058 0.000 2.674 115 Y HA 0.283 4.833 4.550 0.000 0.000 0.354 115 Y C 0.329 176.158 175.900 -0.118 0.000 1.089 115 Y CA -0.275 57.774 58.100 -0.085 0.000 1.444 115 Y CB -0.388 38.010 38.460 -0.103 0.000 1.187 115 Y HN 0.238 nan 8.280 nan 0.000 0.523 116 V N 4.027 123.794 119.914 -0.244 0.000 3.074 116 V HA 0.742 4.862 4.120 0.000 0.000 0.314 116 V C -2.914 172.928 176.094 -0.421 0.000 1.117 116 V CA -3.420 58.710 62.300 -0.283 0.000 1.014 116 V CB 2.017 33.750 31.823 -0.149 0.000 1.057 116 V HN 0.421 nan 8.190 nan 0.000 0.438 117 P HA 0.282 nan 4.420 nan 0.000 0.268 117 P C 0.418 177.332 177.300 -0.644 0.000 1.204 117 P CA 0.319 62.954 63.100 -0.776 0.000 0.768 117 P CB 0.980 31.849 31.700 -1.384 0.000 0.842 118 V N -0.346 119.361 119.914 -0.345 0.000 3.451 118 V HA 0.394 4.514 4.120 0.000 0.000 0.288 118 V C -0.126 176.134 176.094 0.277 0.000 1.502 118 V CA 0.220 62.520 62.300 -0.001 0.000 1.026 118 V CB -0.701 31.121 31.823 -0.001 0.000 0.840 118 V HN 0.588 nan 8.190 nan 0.000 0.437 119 H N -0.194 118.958 119.070 0.135 0.000 3.087 119 H HA 0.537 5.093 4.556 0.000 0.000 0.348 119 H C -2.001 173.463 175.328 0.227 0.000 1.092 119 H CA -0.769 55.433 56.048 0.258 0.000 1.285 119 H CB 1.721 31.548 29.762 0.109 0.000 1.875 119 H HN 0.154 nan 8.280 nan 0.000 0.512 120 F N 4.704 124.339 119.950 -0.524 0.000 2.404 120 F HA 0.218 4.745 4.527 0.000 0.000 0.358 120 F C 0.518 175.811 175.800 -0.844 0.000 1.120 120 F CA -0.059 57.576 58.000 -0.608 0.000 1.144 120 F CB 0.895 39.258 39.000 -1.063 0.000 1.133 120 F HN 0.786 nan 8.300 nan 0.000 0.495 121 D N 3.573 123.490 120.400 -0.804 0.000 2.259 121 D HA 0.359 4.999 4.640 0.000 0.000 0.216 121 D C -0.231 175.889 176.300 -0.301 0.000 0.961 121 D CA 1.140 54.891 54.000 -0.415 0.000 0.878 121 D CB 0.471 41.168 40.800 -0.171 0.000 1.009 121 D HN 0.599 nan 8.370 nan 0.000 0.490 122 A N -1.148 121.347 122.820 -0.541 0.000 2.544 122 A HA 0.565 4.885 4.320 0.000 0.000 0.291 122 A C -1.498 175.927 177.584 -0.265 0.000 1.055 122 A CA -0.319 51.575 52.037 -0.238 0.000 0.651 122 A CB 0.774 19.706 19.000 -0.114 0.000 1.296 122 A HN 0.154 nan 8.150 nan 0.000 0.431 123 S N -0.198 115.516 115.700 0.024 0.000 2.561 123 S HA 0.806 5.276 4.470 0.000 0.000 0.303 123 S C -0.207 174.435 174.600 0.069 0.000 1.110 123 S CA 0.020 58.279 58.200 0.098 0.000 1.034 123 S CB 0.764 64.101 63.200 0.229 0.000 1.010 123 S HN 2.217 nan 8.310 nan 0.000 0.482 124 V N 0.000 119.961 119.914 0.079 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 31.847 31.823 0.040 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556