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 2xoi_1_B DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSXX 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 0.017 0.000 0.838 1 K CB 0.000 32.509 32.500 0.014 0.000 1.064 2 E N 3.329 123.542 120.200 0.022 0.000 2.558 2 E HA -0.017 4.328 4.350 -0.010 0.000 0.255 2 E C -0.114 176.506 176.600 0.034 0.000 0.968 2 E CA 0.644 57.060 56.400 0.027 0.000 0.939 2 E CB 0.615 30.331 29.700 0.027 0.000 0.921 2 E HN 0.330 nan 8.360 nan 0.000 0.477 3 T N 1.534 116.111 114.554 0.038 0.000 2.860 3 T HA 0.275 4.619 4.350 -0.010 0.000 0.299 3 T C 1.235 175.970 174.700 0.058 0.000 1.045 3 T CA -0.198 61.928 62.100 0.042 0.000 1.071 3 T CB 1.537 70.428 68.868 0.039 0.000 0.985 3 T HN 0.514 nan 8.240 nan 0.000 0.537 4 A N 1.835 124.690 122.820 0.059 0.000 1.908 4 A HA 0.144 4.458 4.320 -0.010 0.000 0.218 4 A C 2.691 180.343 177.584 0.113 0.000 1.181 4 A CA 1.907 53.993 52.037 0.082 0.000 0.627 4 A CB -1.563 17.474 19.000 0.061 0.000 0.818 4 A HN 1.291 nan 8.150 nan 0.000 0.445 5 A N -0.216 122.651 122.820 0.078 0.000 1.902 5 A HA 0.145 4.459 4.320 -0.010 0.000 0.217 5 A C 2.499 180.173 177.584 0.151 0.000 1.181 5 A CA 2.158 54.249 52.037 0.089 0.000 0.623 5 A CB -0.984 18.037 19.000 0.035 0.000 0.818 5 A HN 1.078 nan 8.150 nan 0.000 0.443 6 A N -0.415 122.469 122.820 0.107 0.000 1.930 6 A HA -0.129 4.185 4.320 -0.010 0.000 0.217 6 A C 2.124 179.769 177.584 0.100 0.000 1.175 6 A CA 1.892 53.986 52.037 0.095 0.000 0.627 6 A CB -0.416 18.620 19.000 0.061 0.000 0.815 6 A HN 0.552 nan 8.150 nan 0.000 0.443 7 K N -1.387 119.076 120.400 0.106 0.000 2.057 7 K HA -0.159 4.155 4.320 -0.010 0.000 0.207 7 K C 1.793 178.456 176.600 0.104 0.000 1.049 7 K CA 1.599 57.935 56.287 0.083 0.000 0.931 7 K CB -0.335 32.218 32.500 0.088 0.000 0.714 7 K HN 0.416 nan 8.250 nan 0.000 0.440 8 F N 2.240 122.234 119.950 0.072 0.000 2.095 8 F HA -0.197 4.325 4.527 -0.008 0.000 0.298 8 F C 1.879 177.742 175.800 0.105 0.000 1.104 8 F CA 1.787 59.875 58.000 0.148 0.000 1.232 8 F CB 0.003 39.090 39.000 0.144 0.000 0.987 8 F HN 0.130 nan 8.300 nan 0.000 0.475 9 E N -0.130 120.209 120.200 0.231 0.000 2.110 9 E HA -0.260 4.084 4.350 -0.010 0.000 0.193 9 E C 2.325 178.921 176.600 -0.007 0.000 0.988 9 E CA 1.148 57.620 56.400 0.121 0.000 0.804 9 E CB -0.305 29.491 29.700 0.160 0.000 0.745 9 E HN 0.427 nan 8.360 nan 0.000 0.458 10 R N 1.017 121.505 120.500 -0.021 0.000 2.075 10 R HA -0.147 4.187 4.340 -0.010 0.000 0.232 10 R C 2.191 178.418 176.300 -0.123 0.000 1.126 10 R CA 1.438 57.511 56.100 -0.045 0.000 0.963 10 R CB 0.082 30.363 30.300 -0.033 0.000 0.858 10 R HN 0.171 nan 8.270 nan 0.000 0.435 11 Q N -1.447 118.159 119.800 -0.323 0.000 2.245 11 Q HA -0.090 4.244 4.340 -0.010 0.000 0.201 11 Q C 0.978 176.365 176.000 -1.022 0.000 0.955 11 Q CA 0.909 56.295 55.803 -0.695 0.000 0.870 11 Q CB 0.406 28.539 28.738 -1.008 0.000 0.945 11 Q HN 0.599 nan 8.270 nan 0.000 0.461 12 H N -2.295 116.476 119.070 -0.500 0.000 3.457 12 H HA 0.237 4.787 4.556 -0.009 0.000 0.255 12 H C 0.104 175.263 175.328 -0.281 0.000 1.082 12 H CA -0.025 55.627 56.048 -0.660 0.000 1.189 12 H CB 0.923 30.028 29.762 -1.094 0.000 1.511 12 H HN 0.077 nan 8.280 nan 0.000 0.527 13 M N 1.684 121.265 119.600 -0.031 0.000 2.113 13 M HA 0.205 4.679 4.480 -0.010 0.000 0.352 13 M C -0.580 175.805 176.300 0.141 0.000 1.170 13 M CA -0.157 55.190 55.300 0.077 0.000 1.053 13 M CB 1.182 33.840 32.600 0.097 0.000 1.601 13 M HN 0.002 nan 8.290 nan 0.000 0.459 14 D N 2.010 122.508 120.400 0.163 0.000 2.621 14 D HA 0.248 4.882 4.640 -0.010 0.000 0.274 14 D C -0.869 175.570 176.300 0.232 0.000 1.215 14 D CA 0.007 54.110 54.000 0.172 0.000 0.810 14 D CB 0.834 41.736 40.800 0.170 0.000 1.248 14 D HN 0.355 nan 8.370 nan 0.000 0.517 15 S N 1.100 116.887 115.700 0.145 0.000 2.562 15 S HA 0.482 4.946 4.470 -0.010 0.000 0.281 15 S C 1.051 175.707 174.600 0.093 0.000 1.333 15 S CA 0.300 58.576 58.200 0.128 0.000 1.052 15 S CB 0.899 64.154 63.200 0.091 0.000 0.884 15 S HN 0.796 nan 8.310 nan 0.000 0.506 16 S N 0.153 115.899 115.700 0.077 0.000 3.711 16 S HA -0.015 4.449 4.470 -0.010 0.000 0.374 16 S C 0.395 174.987 174.600 -0.013 0.000 0.969 16 S CA 0.754 58.969 58.200 0.025 0.000 1.198 16 S CB -2.350 60.864 63.200 0.022 0.000 0.903 16 S HN 1.320 nan 8.310 nan 0.000 0.493 17 T N -0.234 114.280 114.554 -0.066 0.000 2.909 17 T HA 0.963 5.308 4.350 -0.010 0.000 0.289 17 T C 0.569 175.172 174.700 -0.162 0.000 1.005 17 T CA 0.782 62.803 62.100 -0.132 0.000 1.084 17 T CB 0.606 69.321 68.868 -0.256 0.000 0.975 17 T HN 1.996 nan 8.240 nan 0.000 0.509 22 S N 1.125 116.823 115.700 -0.003 0.000 2.576 22 S HA 0.388 4.852 4.470 -0.010 0.000 0.276 22 S C 1.474 176.113 174.600 0.066 0.000 1.339 22 S CA 0.248 58.471 58.200 0.038 0.000 1.039 22 S CB 1.423 64.659 63.200 0.060 0.000 0.902 22 S HN 0.956 nan 8.310 nan 0.000 0.516 23 S N 1.775 117.506 115.700 0.052 0.000 2.447 23 S HA -0.069 4.395 4.470 -0.010 0.000 0.233 23 S C 1.074 175.726 174.600 0.087 0.000 1.006 23 S CA 1.047 59.285 58.200 0.063 0.000 0.957 23 S CB -0.425 62.801 63.200 0.043 0.000 0.773 23 S HN 0.719 nan 8.310 nan 0.000 0.507 24 N N -0.525 118.223 118.700 0.080 0.000 2.268 24 N HA 0.144 4.878 4.740 -0.010 0.000 0.204 24 N C 0.760 176.310 175.510 0.068 0.000 1.124 24 N CA -0.085 53.007 53.050 0.070 0.000 0.838 24 N CB 0.053 38.562 38.487 0.037 0.000 0.994 24 N HN 0.430 nan 8.380 nan 0.000 0.489 25 Y N 0.908 121.195 120.300 -0.020 0.000 2.081 25 Y HA -0.381 4.163 4.550 -0.010 0.000 0.280 25 Y C 2.098 177.954 175.900 -0.074 0.000 1.163 25 Y CA 1.618 59.683 58.100 -0.059 0.000 1.135 25 Y CB -0.400 38.025 38.460 -0.059 0.000 0.970 25 Y HN 0.132 nan 8.280 nan 0.000 0.498 26 c N 0.861 119.483 118.600 0.038 0.000 2.446 26 c HA -0.167 4.397 4.570 -0.010 0.000 0.277 26 c C 2.499 176.499 174.090 -0.151 0.000 1.275 26 c CA 1.170 57.450 56.329 -0.080 0.000 1.727 26 c CB -1.394 41.165 42.510 0.082 0.000 2.010 26 c HN 0.645 nan 8.230 nan 0.000 0.486 27 N N 0.702 119.415 118.700 0.021 0.000 2.104 27 N HA -0.173 4.561 4.740 -0.010 0.000 0.190 27 N C 1.867 177.353 175.510 -0.041 0.000 1.024 27 N CA 1.188 54.288 53.050 0.084 0.000 0.853 27 N CB -0.649 37.897 38.487 0.098 0.000 1.008 27 N HN 0.620 nan 8.380 nan 0.000 0.424 28 Q N 0.223 119.944 119.800 -0.131 0.000 2.016 28 Q HA -0.026 4.308 4.340 -0.010 0.000 0.200 28 Q C 1.785 177.624 176.000 -0.268 0.000 0.978 28 Q CA 0.977 56.672 55.803 -0.180 0.000 0.833 28 Q CB -0.039 28.581 28.738 -0.197 0.000 0.895 28 Q HN 0.236 nan 8.270 nan 0.000 0.427 29 M N 0.041 119.359 119.600 -0.470 0.000 2.117 29 M HA -0.125 4.349 4.480 -0.010 0.000 0.262 29 M C 2.159 178.290 176.300 -0.281 0.000 1.065 29 M CA 1.130 56.085 55.300 -0.575 0.000 1.114 29 M CB -0.844 31.050 32.600 -1.177 0.000 1.361 29 M HN 0.246 nan 8.290 nan 0.000 0.408 30 M N -0.352 119.114 119.600 -0.223 0.000 2.213 30 M HA -0.172 4.303 4.480 -0.010 0.000 0.263 30 M C 2.040 178.302 176.300 -0.063 0.000 1.062 30 M CA 1.395 56.603 55.300 -0.153 0.000 1.105 30 M CB -1.226 31.111 32.600 -0.439 0.000 1.385 30 M HN 0.278 nan 8.290 nan 0.000 0.417 31 K N 0.550 120.914 120.400 -0.061 0.000 2.007 31 K HA -0.100 4.214 4.320 -0.010 0.000 0.206 31 K C 2.105 178.679 176.600 -0.043 0.000 1.047 31 K CA 1.754 58.026 56.287 -0.025 0.000 0.937 31 K CB 0.056 32.542 32.500 -0.024 0.000 0.718 31 K HN 0.338 nan 8.250 nan 0.000 0.438 32 S N 0.242 115.891 115.700 -0.085 0.000 2.447 32 S HA -0.014 4.450 4.470 -0.010 0.000 0.233 32 S C 1.509 176.072 174.600 -0.063 0.000 1.006 32 S CA 0.413 58.564 58.200 -0.082 0.000 0.957 32 S CB -0.066 63.060 63.200 -0.123 0.000 0.773 32 S HN 0.213 nan 8.310 nan 0.000 0.507 33 R N 1.495 121.962 120.500 -0.054 0.000 2.388 33 R HA 0.277 4.611 4.340 -0.010 0.000 0.247 33 R C -0.191 176.097 176.300 -0.021 0.000 0.931 33 R CA -0.032 56.053 56.100 -0.024 0.000 1.082 33 R CB -1.014 29.305 30.300 0.031 0.000 1.135 33 R HN 0.408 nan 8.270 nan 0.000 0.525 34 N N 0.526 119.217 118.700 -0.014 0.000 2.747 34 N HA -0.171 4.563 4.740 -0.010 0.000 0.249 34 N C 0.148 175.661 175.510 0.004 0.000 1.107 34 N CA 0.599 53.649 53.050 0.000 0.000 0.707 34 N CB -1.579 36.908 38.487 -0.001 0.000 1.054 34 N HN 0.300 nan 8.380 nan 0.000 0.555 35 L N -0.400 120.825 121.223 0.003 0.000 2.667 35 L HA 0.154 4.488 4.340 -0.010 0.000 0.232 35 L C 1.466 178.379 176.870 0.072 0.000 1.138 35 L CA 0.953 55.797 54.840 0.006 0.000 0.921 35 L CB 0.130 42.160 42.059 -0.048 0.000 1.180 35 L HN 0.286 nan 8.230 nan 0.000 0.487 36 T N -5.709 108.906 114.554 0.102 0.000 3.170 36 T HA 0.084 4.428 4.350 -0.010 0.000 0.288 36 T C 1.321 176.158 174.700 0.229 0.000 0.992 36 T CA -0.419 61.792 62.100 0.185 0.000 0.909 36 T CB 0.419 69.406 68.868 0.199 0.000 1.133 36 T HN 0.042 nan 8.240 nan 0.000 0.530 37 K N 1.635 122.123 120.400 0.146 0.000 1.978 37 K HA -0.156 4.158 4.320 -0.010 0.000 0.214 37 K C 1.112 177.847 176.600 0.225 0.000 1.049 37 K CA 2.212 58.587 56.287 0.146 0.000 0.939 37 K CB -0.043 32.499 32.500 0.071 0.000 0.721 37 K HN 0.280 nan 8.250 nan 0.000 0.441 38 D N -0.639 119.801 120.400 0.065 0.000 2.454 38 D HA 0.032 4.666 4.640 -0.010 0.000 0.219 38 D C 0.260 176.167 176.300 -0.654 0.000 1.081 38 D CA 0.203 54.119 54.000 -0.141 0.000 0.867 38 D CB 0.725 41.466 40.800 -0.098 0.000 1.054 38 D HN 0.327 nan 8.370 nan 0.000 0.500 39 R N -0.598 119.681 120.500 -0.368 0.000 2.764 39 R HA 0.526 4.860 4.340 -0.010 0.000 0.270 39 R C -1.192 175.105 176.300 -0.005 0.000 1.014 39 R CA -0.693 55.184 56.100 -0.371 0.000 0.904 39 R CB 0.724 30.882 30.300 -0.237 0.000 1.236 39 R HN -0.204 nan 8.270 nan 0.000 0.466 40 c N 1.765 120.413 118.600 0.081 0.000 2.464 40 c HA 0.272 4.836 4.570 -0.010 0.000 0.370 40 c C 0.511 174.678 174.090 0.128 0.000 1.267 40 c CA -0.455 55.971 56.329 0.162 0.000 1.781 40 c CB -0.216 42.354 42.510 0.100 0.000 2.431 40 c HN 0.697 nan 8.230 nan 0.000 0.556 41 K N 4.521 125.023 120.400 0.169 0.000 2.402 41 K HA 0.088 4.402 4.320 -0.010 0.000 0.285 41 K C -1.595 175.132 176.600 0.212 0.000 1.054 41 K CA -0.802 55.559 56.287 0.125 0.000 1.001 41 K CB 0.765 33.300 32.500 0.058 0.000 0.946 41 K HN 0.373 nan 8.250 nan 0.000 0.473 42 P HA -0.106 nan 4.420 nan 0.000 0.216 42 P C -0.517 176.896 177.300 0.189 0.000 1.153 42 P CA 0.590 63.773 63.100 0.139 0.000 0.844 42 P CB 0.337 32.076 31.700 0.066 0.000 0.787 43 V N -0.480 119.503 119.914 0.115 0.000 2.577 43 V HA 0.516 4.630 4.120 -0.010 0.000 0.303 43 V C -0.645 175.438 176.094 -0.018 0.000 1.042 43 V CA -0.568 61.774 62.300 0.070 0.000 0.872 43 V CB 1.747 33.603 31.823 0.056 0.000 0.998 43 V HN -0.050 nan 8.190 nan 0.000 0.423 44 N N 1.488 120.129 118.700 -0.099 0.000 2.405 44 N HA 0.648 5.382 4.740 -0.010 0.000 0.274 44 N C -1.208 174.074 175.510 -0.380 0.000 1.170 44 N CA -0.279 52.604 53.050 -0.280 0.000 0.848 44 N CB 2.547 40.776 38.487 -0.430 0.000 1.629 44 N HN 0.631 nan 8.380 nan 0.000 0.481 45 T N 2.033 116.249 114.554 -0.564 0.000 2.829 45 T HA 0.544 4.888 4.350 -0.010 0.000 0.280 45 T C -1.079 173.163 174.700 -0.764 0.000 0.999 45 T CA -0.207 61.522 62.100 -0.619 0.000 0.983 45 T CB 0.296 68.650 68.868 -0.857 0.000 0.968 45 T HN 0.239 nan 8.240 nan 0.000 0.446 46 F N 1.542 121.322 119.950 -0.283 0.000 2.443 46 F HA 0.612 5.133 4.527 -0.010 0.000 0.335 46 F C 0.029 175.532 175.800 -0.496 0.000 1.104 46 F CA -0.991 56.833 58.000 -0.293 0.000 1.013 46 F CB 1.494 40.446 39.000 -0.079 0.000 1.136 46 F HN 0.178 nan 8.300 nan 0.000 0.470 47 V N 3.396 123.173 119.914 -0.229 0.000 2.459 47 V HA 0.257 4.371 4.120 -0.010 0.000 0.295 47 V C 0.171 176.124 176.094 -0.235 0.000 1.029 47 V CA -0.647 61.504 62.300 -0.248 0.000 0.874 47 V CB 1.387 33.207 31.823 -0.004 0.000 0.985 47 V HN 0.763 nan 8.190 nan 0.000 0.438 48 H N 0.947 120.062 119.070 0.075 0.000 2.652 48 H HA 0.297 4.847 4.556 -0.010 0.000 0.274 48 H C 0.591 175.945 175.328 0.044 0.000 1.021 48 H CA -0.231 55.845 56.048 0.046 0.000 1.187 48 H CB 0.666 30.430 29.762 0.003 0.000 1.505 48 H HN 0.580 nan 8.280 nan 0.000 0.530 49 E N 1.571 121.846 120.200 0.126 0.000 2.391 49 E HA 0.069 4.413 4.350 -0.010 0.000 0.255 49 E C 0.712 177.368 176.600 0.093 0.000 1.187 49 E CA -0.177 56.281 56.400 0.097 0.000 0.941 49 E CB 0.842 30.590 29.700 0.079 0.000 1.010 49 E HN 0.241 nan 8.360 nan 0.000 0.458 50 S N 0.239 115.984 115.700 0.075 0.000 2.573 50 S HA -0.035 4.429 4.470 -0.010 0.000 0.277 50 S C 1.180 175.826 174.600 0.077 0.000 1.346 50 S CA -0.604 57.638 58.200 0.069 0.000 1.034 50 S CB 0.543 63.774 63.200 0.052 0.000 0.879 50 S HN 0.493 nan 8.310 nan 0.000 0.528 51 L N 2.713 123.983 121.223 0.078 0.000 2.042 51 L HA -0.021 4.313 4.340 -0.010 0.000 0.210 51 L C 2.619 179.525 176.870 0.060 0.000 1.076 51 L CA 2.456 57.348 54.840 0.086 0.000 0.749 51 L CB -1.607 40.501 42.059 0.082 0.000 0.893 51 L HN 0.968 nan 8.230 nan 0.000 0.432 52 A N -0.881 121.966 122.820 0.044 0.000 1.908 52 A HA -0.258 4.056 4.320 -0.010 0.000 0.218 52 A C 2.030 179.628 177.584 0.024 0.000 1.181 52 A CA 2.054 54.108 52.037 0.028 0.000 0.627 52 A CB -0.915 18.101 19.000 0.026 0.000 0.818 52 A HN 0.526 nan 8.150 nan 0.000 0.445 53 D N -0.611 119.810 120.400 0.036 0.000 2.144 53 D HA -0.077 4.557 4.640 -0.010 0.000 0.199 53 D C 2.023 178.341 176.300 0.029 0.000 0.984 53 D CA 1.292 55.313 54.000 0.034 0.000 0.834 53 D CB -0.244 40.583 40.800 0.046 0.000 0.955 53 D HN 0.218 nan 8.370 nan 0.000 0.465 54 V N 0.529 120.473 119.914 0.050 0.000 2.379 54 V HA -0.204 3.910 4.120 -0.010 0.000 0.245 54 V C 2.333 178.417 176.094 -0.017 0.000 1.044 54 V CA 1.413 63.748 62.300 0.057 0.000 1.036 54 V CB -0.471 31.444 31.823 0.154 0.000 0.664 54 V HN 0.187 nan 8.190 nan 0.000 0.453 55 Q N -0.001 119.783 119.800 -0.026 0.000 2.170 55 Q HA -0.134 4.201 4.340 -0.010 0.000 0.203 55 Q C 2.312 178.249 176.000 -0.104 0.000 0.976 55 Q CA 1.555 57.307 55.803 -0.085 0.000 0.858 55 Q CB -0.385 28.322 28.738 -0.051 0.000 0.907 55 Q HN 0.673 nan 8.270 nan 0.000 0.433 56 A N 0.288 123.069 122.820 -0.066 0.000 2.121 56 A HA -0.092 4.223 4.320 -0.010 0.000 0.218 56 A C 2.190 179.699 177.584 -0.125 0.000 1.154 56 A CA 0.791 52.785 52.037 -0.072 0.000 0.679 56 A CB -0.367 18.617 19.000 -0.027 0.000 0.795 56 A HN 0.209 nan 8.150 nan 0.000 0.458 57 V N -0.852 118.980 119.914 -0.136 0.000 2.568 57 V HA -0.314 3.800 4.120 -0.010 0.000 0.253 57 V C 2.297 178.222 176.094 -0.281 0.000 1.072 57 V CA 1.832 64.028 62.300 -0.173 0.000 1.084 57 V CB -1.201 30.555 31.823 -0.111 0.000 0.676 57 V HN 0.716 nan 8.190 nan 0.000 0.469 58 c N 0.799 119.175 118.600 -0.373 0.000 2.466 58 c HA -0.024 4.540 4.570 -0.010 0.000 0.283 58 c C 2.444 176.114 174.090 -0.700 0.000 1.472 58 c CA 1.032 56.941 56.329 -0.701 0.000 1.765 58 c CB -1.613 40.578 42.510 -0.532 0.000 1.724 58 c HN 0.733 nan 8.230 nan 0.000 0.560 59 S N -1.428 114.055 115.700 -0.361 0.000 2.602 59 S HA 0.230 4.694 4.470 -0.010 0.000 0.240 59 S C 0.369 174.889 174.600 -0.133 0.000 0.992 59 S CA -0.383 57.700 58.200 -0.196 0.000 0.971 59 S CB 0.031 63.179 63.200 -0.087 0.000 0.855 59 S HN 0.710 nan 8.310 nan 0.000 0.481 60 Q N 1.364 121.026 119.800 -0.231 0.000 3.071 60 Q HA 0.399 4.734 4.340 -0.010 0.000 0.204 60 Q C -0.384 175.516 176.000 -0.166 0.000 1.165 60 Q CA -0.821 54.670 55.803 -0.520 0.000 0.372 60 Q CB 0.285 28.424 28.738 -0.998 0.000 5.650 60 Q HN 0.222 nan 8.270 nan 0.000 0.309 61 K N 2.556 122.799 120.400 -0.261 0.000 2.262 61 K HA 0.058 4.372 4.320 -0.010 0.000 0.288 61 K C -0.589 176.018 176.600 0.012 0.000 1.090 61 K CA 0.033 56.345 56.287 0.042 0.000 0.918 61 K CB -0.067 32.489 32.500 0.093 0.000 1.139 61 K HN 0.376 nan 8.250 nan 0.000 0.462 62 N N 3.693 122.376 118.700 -0.028 0.000 2.468 62 N HA 0.031 4.765 4.740 -0.010 0.000 0.265 62 N C -0.661 174.695 175.510 -0.256 0.000 1.199 62 N CA -0.195 52.632 53.050 -0.372 0.000 0.928 62 N CB 0.610 38.938 38.487 -0.266 0.000 1.059 62 N HN 0.309 nan 8.380 nan 0.000 0.467 63 V N 0.405 120.127 119.914 -0.320 0.000 3.078 63 V HA 0.792 4.906 4.120 -0.010 0.000 0.311 63 V C -0.105 175.876 176.094 -0.188 0.000 1.138 63 V CA -1.231 60.955 62.300 -0.190 0.000 1.007 63 V CB 1.009 32.751 31.823 -0.136 0.000 1.045 63 V HN 0.689 nan 8.190 nan 0.000 0.432 64 A N 0.946 123.693 122.820 -0.122 0.000 2.407 64 A HA 0.577 4.891 4.320 -0.010 0.000 0.248 64 A C 0.445 177.977 177.584 -0.086 0.000 1.082 64 A CA -0.022 51.956 52.037 -0.098 0.000 0.785 64 A CB -0.093 18.866 19.000 -0.067 0.000 1.020 64 A HN 1.229 nan 8.150 nan 0.000 0.489 65 c N 1.125 119.682 118.600 -0.071 0.000 2.500 65 c HA 0.299 4.864 4.570 -0.010 0.000 0.367 65 c C 1.969 176.040 174.090 -0.031 0.000 1.283 65 c CA -0.484 55.818 56.329 -0.046 0.000 2.456 65 c CB 0.588 43.074 42.510 -0.040 0.000 2.457 65 c HN 1.082 nan 8.230 nan 0.000 0.632 66 K N 1.986 122.381 120.400 -0.009 0.000 2.113 66 K HA -0.154 4.160 4.320 -0.010 0.000 0.208 66 K C 1.724 178.317 176.600 -0.012 0.000 1.047 66 K CA 1.860 58.146 56.287 -0.002 0.000 0.928 66 K CB -0.170 32.346 32.500 0.026 0.000 0.716 66 K HN 0.783 nan 8.250 nan 0.000 0.446 67 N N -0.997 117.687 118.700 -0.026 0.000 2.461 67 N HA 0.013 4.747 4.740 -0.010 0.000 0.188 67 N C 0.952 176.442 175.510 -0.034 0.000 1.134 67 N CA 1.055 54.083 53.050 -0.036 0.000 0.878 67 N CB 0.509 38.959 38.487 -0.062 0.000 0.972 67 N HN 0.217 nan 8.380 nan 0.000 0.456 68 G N -0.705 108.075 108.800 -0.033 0.000 2.194 68 G HA2 -0.286 3.668 3.960 -0.010 0.000 0.236 68 G HA3 -0.286 3.668 3.960 -0.010 0.000 0.236 68 G C -0.174 174.705 174.900 -0.036 0.000 0.987 68 G CA 0.100 45.181 45.100 -0.032 0.000 0.635 68 G HN 0.497 nan 8.290 nan 0.000 0.520 69 Q N 0.288 120.064 119.800 -0.040 0.000 2.454 69 Q HA 0.438 4.773 4.340 -0.010 0.000 0.247 69 Q C 1.624 177.594 176.000 -0.049 0.000 1.028 69 Q CA 0.842 56.623 55.803 -0.038 0.000 0.910 69 Q CB 0.518 29.234 28.738 -0.037 0.000 1.276 69 Q HN 0.477 nan 8.270 nan 0.000 0.489 70 T N -2.634 111.894 114.554 -0.044 0.000 3.105 70 T HA 0.031 4.375 4.350 -0.010 0.000 0.253 70 T C 0.490 175.131 174.700 -0.099 0.000 1.047 70 T CA -0.217 61.842 62.100 -0.068 0.000 0.944 70 T CB -0.051 68.790 68.868 -0.045 0.000 1.016 70 T HN 0.618 nan 8.240 nan 0.000 0.544 71 N N 0.465 119.130 118.700 -0.059 0.000 2.380 71 N HA 0.159 4.894 4.740 -0.010 0.000 0.255 71 N C -0.497 174.974 175.510 -0.064 0.000 1.158 71 N CA -0.466 52.587 53.050 0.006 0.000 0.878 71 N CB -0.690 37.879 38.487 0.137 0.000 1.138 71 N HN 0.265 nan 8.380 nan 0.000 0.509 72 c N 0.646 119.098 118.600 -0.246 0.000 2.364 72 c HA 0.570 5.135 4.570 -0.010 0.000 0.356 72 c C -0.673 173.124 174.090 -0.489 0.000 1.201 72 c CA -0.323 55.881 56.329 -0.209 0.000 2.227 72 c CB -0.354 42.075 42.510 -0.134 0.000 2.387 72 c HN 0.414 nan 8.230 nan 0.000 0.546 73 Y N 0.916 121.149 120.300 -0.112 0.000 2.421 73 Y HA 0.414 4.958 4.550 -0.010 0.000 0.339 73 Y C -0.001 175.810 175.900 -0.149 0.000 0.996 73 Y CA -0.399 57.627 58.100 -0.124 0.000 1.046 73 Y CB 1.068 39.447 38.460 -0.135 0.000 1.226 73 Y HN 0.582 nan 8.280 nan 0.000 0.445 74 Q N 2.431 122.217 119.800 -0.022 0.000 2.257 74 Q HA 0.413 4.747 4.340 -0.010 0.000 0.255 74 Q C -0.415 175.543 176.000 -0.069 0.000 0.920 74 Q CA -0.706 55.067 55.803 -0.051 0.000 0.927 74 Q CB 1.313 30.013 28.738 -0.063 0.000 1.229 74 Q HN 0.831 nan 8.270 nan 0.000 0.433 75 S N 3.366 119.058 115.700 -0.013 0.000 2.549 75 S HA 0.033 4.497 4.470 -0.010 0.000 0.283 75 S C 0.516 175.212 174.600 0.161 0.000 1.320 75 S CA -0.350 57.858 58.200 0.014 0.000 1.058 75 S CB 0.301 63.547 63.200 0.077 0.000 0.882 75 S HN 0.625 nan 8.310 nan 0.000 0.498 76 Y N 2.465 122.843 120.300 0.131 0.000 2.242 76 Y HA 0.046 4.590 4.550 -0.010 0.000 0.291 76 Y C 1.657 177.704 175.900 0.245 0.000 1.137 76 Y CA 0.285 58.462 58.100 0.128 0.000 1.181 76 Y CB -0.767 37.741 38.460 0.079 0.000 0.989 76 Y HN 0.585 nan 8.280 nan 0.000 0.527 77 S N -0.291 115.616 115.700 0.345 0.000 2.617 77 S HA 0.333 4.798 4.470 -0.010 0.000 0.283 77 S C 0.253 174.851 174.600 -0.004 0.000 1.189 77 S CA -0.724 57.588 58.200 0.186 0.000 1.036 77 S CB 1.239 64.508 63.200 0.115 0.000 1.014 77 S HN 0.321 nan 8.310 nan 0.000 0.522 78 T N 0.475 114.866 114.554 -0.272 0.000 2.900 78 T HA 0.511 4.855 4.350 -0.010 0.000 0.307 78 T C -0.173 174.459 174.700 -0.113 0.000 1.065 78 T CA -0.357 61.520 62.100 -0.372 0.000 1.105 78 T CB -0.042 68.617 68.868 -0.349 0.000 0.979 78 T HN 0.482 nan 8.240 nan 0.000 0.544 79 M N 1.847 121.407 119.600 -0.066 0.000 2.530 79 M HA 0.356 4.830 4.480 -0.010 0.000 0.307 79 M C 0.226 176.538 176.300 0.019 0.000 1.161 79 M CA -0.903 54.400 55.300 0.004 0.000 0.903 79 M CB 2.550 35.174 32.600 0.040 0.000 1.711 79 M HN 0.772 nan 8.290 nan 0.000 0.451 80 S N 3.544 119.273 115.700 0.048 0.000 2.481 80 S HA 0.461 4.925 4.470 -0.010 0.000 0.282 80 S C -0.564 174.087 174.600 0.085 0.000 1.243 80 S CA -0.465 57.788 58.200 0.089 0.000 1.078 80 S CB -0.443 62.833 63.200 0.126 0.000 0.916 80 S HN 0.551 nan 8.310 nan 0.000 0.495 81 I N 1.885 122.495 120.570 0.067 0.000 3.145 81 I HA 0.742 4.906 4.170 -0.010 0.000 0.313 81 I C -0.881 175.262 176.117 0.042 0.000 1.122 81 I CA -0.820 60.450 61.300 -0.051 0.000 0.987 81 I CB 2.485 40.471 38.000 -0.023 0.000 1.236 81 I HN 0.330 nan 8.210 nan 0.000 0.453 82 T N 1.558 116.119 114.554 0.011 0.000 2.881 82 T HA 0.351 4.696 4.350 -0.010 0.000 0.291 82 T C -1.184 173.574 174.700 0.097 0.000 0.990 82 T CA -0.426 61.749 62.100 0.125 0.000 0.976 82 T CB 1.166 70.172 68.868 0.230 0.000 0.970 82 T HN 0.506 nan 8.240 nan 0.000 0.438 83 D N 1.964 122.408 120.400 0.072 0.000 2.225 83 D HA 0.353 4.987 4.640 -0.010 0.000 0.248 83 D C -0.395 175.964 176.300 0.098 0.000 1.096 83 D CA -0.158 53.870 54.000 0.046 0.000 0.863 83 D CB 1.153 41.978 40.800 0.043 0.000 1.156 83 D HN 0.490 nan 8.370 nan 0.000 0.450 84 c N 3.045 121.689 118.600 0.072 0.000 2.322 84 c HA 0.568 5.132 4.570 -0.010 0.000 0.324 84 c C 0.505 174.686 174.090 0.152 0.000 1.284 84 c CA -0.804 55.590 56.329 0.107 0.000 1.606 84 c CB 0.407 42.912 42.510 -0.008 0.000 2.251 84 c HN 0.504 nan 8.230 nan 0.000 0.502 85 R N 1.973 122.621 120.500 0.247 0.000 2.538 85 R HA 0.281 4.616 4.340 -0.010 0.000 0.292 85 R C -0.452 175.994 176.300 0.244 0.000 1.008 85 R CA -0.350 55.889 56.100 0.232 0.000 0.896 85 R CB 1.085 31.458 30.300 0.122 0.000 1.187 85 R HN 0.826 nan 8.270 nan 0.000 0.440 86 E N 1.889 122.173 120.200 0.139 0.000 2.502 86 E HA -0.057 4.288 4.350 -0.010 0.000 0.261 86 E C 0.064 176.620 176.600 -0.073 0.000 0.974 86 E CA 0.760 57.057 56.400 -0.170 0.000 0.936 86 E CB 0.737 30.317 29.700 -0.200 0.000 0.926 86 E HN 0.627 nan 8.360 nan 0.000 0.459 87 T N -0.082 114.409 114.554 -0.106 0.000 2.726 87 T HA 0.148 4.492 4.350 -0.010 0.000 0.294 87 T C 1.279 175.951 174.700 -0.047 0.000 1.013 87 T CA -0.366 61.705 62.100 -0.048 0.000 0.996 87 T CB 1.144 69.987 68.868 -0.043 0.000 1.016 87 T HN 0.497 nan 8.240 nan 0.000 0.529 88 G N -0.499 108.287 108.800 -0.024 0.000 2.744 88 G HA2 0.086 4.040 3.960 -0.010 0.000 0.211 88 G HA3 0.086 4.040 3.960 -0.010 0.000 0.211 88 G C 1.064 175.949 174.900 -0.024 0.000 1.143 88 G CA 0.077 45.166 45.100 -0.019 0.000 0.788 88 G HN 0.680 nan 8.290 nan 0.000 0.534 89 S N -0.494 115.187 115.700 -0.032 0.000 2.629 89 S HA 0.288 4.753 4.470 -0.010 0.000 0.236 89 S C 0.788 175.363 174.600 -0.042 0.000 1.010 89 S CA -0.393 57.790 58.200 -0.029 0.000 0.981 89 S CB 0.698 63.885 63.200 -0.021 0.000 0.919 89 S HN 0.258 nan 8.310 nan 0.000 0.514 90 S N 2.417 118.076 115.700 -0.068 0.000 2.576 90 S HA 0.449 4.914 4.470 -0.010 0.000 0.276 90 S C -0.364 174.203 174.600 -0.054 0.000 1.339 90 S CA -0.069 58.075 58.200 -0.093 0.000 1.039 90 S CB 0.512 63.601 63.200 -0.186 0.000 0.902 90 S HN 0.384 nan 8.310 nan 0.000 0.516 91 K N 3.207 123.585 120.400 -0.036 0.000 2.589 91 K HA 0.156 4.471 4.320 -0.010 0.000 0.253 91 K C -1.662 174.962 176.600 0.040 0.000 0.974 91 K CA -0.688 55.606 56.287 0.012 0.000 0.835 91 K CB 0.920 33.424 32.500 0.007 0.000 1.272 91 K HN 0.732 nan 8.250 nan 0.000 0.444 92 Y N 5.629 125.908 120.300 -0.034 0.000 2.702 92 Y HA 0.035 4.584 4.550 -0.002 0.000 0.336 92 Y C -1.472 174.420 175.900 -0.013 0.000 1.235 92 Y CA -0.441 57.648 58.100 -0.019 0.000 1.492 92 Y CB 0.855 39.308 38.460 -0.010 0.000 1.308 92 Y HN 0.516 nan 8.280 nan 0.000 0.589 93 P HA 0.093 nan 4.420 nan 0.000 0.257 93 P C -1.189 175.870 177.300 -0.403 0.000 1.325 93 P CA 0.396 62.860 63.100 -1.060 0.000 0.850 93 P CB -0.011 31.127 31.700 -0.936 0.000 1.324 94 N N 0.046 118.626 118.700 -0.201 0.000 2.955 94 N HA 0.174 4.908 4.740 -0.010 0.000 0.242 94 N C -0.647 174.828 175.510 -0.060 0.000 1.123 94 N CA -0.414 52.575 53.050 -0.102 0.000 0.949 94 N CB 0.033 38.473 38.487 -0.079 0.000 1.214 94 N HN 0.037 nan 8.380 nan 0.000 0.504 95 c N 1.857 120.442 118.600 -0.025 0.000 2.576 95 c HA 0.585 5.149 4.570 -0.010 0.000 0.401 95 c C 0.975 175.001 174.090 -0.107 0.000 1.314 95 c CA -0.753 55.544 56.329 -0.054 0.000 1.855 95 c CB -1.281 41.288 42.510 0.098 0.000 2.537 95 c HN 0.591 nan 8.230 nan 0.000 0.578 96 A N 3.786 126.430 122.820 -0.294 0.000 2.331 96 A HA 0.830 5.144 4.320 -0.010 0.000 0.320 96 A C -1.275 176.073 177.584 -0.392 0.000 1.138 96 A CA -0.349 51.570 52.037 -0.197 0.000 0.790 96 A CB 0.622 19.560 19.000 -0.103 0.000 1.206 96 A HN 0.817 nan 8.150 nan 0.000 0.470 97 Y N 1.145 121.463 120.300 0.030 0.000 2.512 97 Y HA 0.470 5.013 4.550 -0.011 0.000 0.348 97 Y C 0.239 176.167 175.900 0.047 0.000 0.990 97 Y CA -0.957 57.167 58.100 0.041 0.000 1.033 97 Y CB 1.989 40.481 38.460 0.054 0.000 1.259 97 Y HN 0.445 nan 8.280 nan 0.000 0.461 98 K N 1.827 122.351 120.400 0.208 0.000 2.183 98 K HA 0.400 4.714 4.320 -0.010 0.000 0.274 98 K C -0.756 175.944 176.600 0.166 0.000 1.009 98 K CA -0.351 56.024 56.287 0.147 0.000 0.888 98 K CB 1.461 34.019 32.500 0.097 0.000 1.078 98 K HN 0.645 nan 8.250 nan 0.000 0.459 99 T N 2.403 117.043 114.554 0.144 0.000 2.767 99 T HA 0.303 4.647 4.350 -0.010 0.000 0.288 99 T C -0.292 174.466 174.700 0.095 0.000 0.963 99 T CA -0.252 61.937 62.100 0.148 0.000 1.019 99 T CB 0.712 69.681 68.868 0.168 0.000 0.923 99 T HN 0.337 nan 8.240 nan 0.000 0.468 100 T N 4.507 119.113 114.554 0.088 0.000 2.890 100 T HA 0.316 4.660 4.350 -0.010 0.000 0.295 100 T C -0.169 174.557 174.700 0.044 0.000 0.993 100 T CA -0.798 61.336 62.100 0.056 0.000 0.979 100 T CB 1.310 70.211 68.868 0.055 0.000 0.967 100 T HN 0.485 nan 8.240 nan 0.000 0.441 101 Q N 1.514 121.326 119.800 0.019 0.000 2.340 101 Q HA 0.700 5.034 4.340 -0.010 0.000 0.249 101 Q C -0.312 175.702 176.000 0.023 0.000 0.957 101 Q CA -0.549 55.261 55.803 0.011 0.000 0.882 101 Q CB 1.353 30.077 28.738 -0.024 0.000 1.235 101 Q HN 0.825 nan 8.270 nan 0.000 0.439 102 A N 2.680 125.520 122.820 0.033 0.000 2.602 102 A HA 0.558 4.872 4.320 -0.010 0.000 0.290 102 A C -1.435 176.166 177.584 0.028 0.000 1.114 102 A CA -0.866 51.188 52.037 0.029 0.000 0.683 102 A CB 1.611 20.633 19.000 0.036 0.000 1.281 102 A HN 0.743 nan 8.150 nan 0.000 0.416 103 N N 1.205 119.913 118.700 0.013 0.000 2.576 103 N HA 0.415 5.149 4.740 -0.010 0.000 0.269 103 N C -1.435 174.055 175.510 -0.034 0.000 1.058 103 N CA -0.196 52.850 53.050 -0.007 0.000 0.860 103 N CB 1.577 40.054 38.487 -0.015 0.000 1.249 103 N HN 0.583 nan 8.380 nan 0.000 0.525 104 K N 0.502 120.879 120.400 -0.038 0.000 2.509 104 K HA 0.389 4.703 4.320 -0.010 0.000 0.266 104 K C -0.774 175.777 176.600 -0.083 0.000 0.987 104 K CA -0.787 55.472 56.287 -0.048 0.000 0.868 104 K CB 2.162 34.690 32.500 0.047 0.000 1.421 104 K HN 0.364 nan 8.250 nan 0.000 0.444 105 H N 1.694 120.789 119.070 0.042 0.000 2.732 105 H HA 0.174 4.724 4.556 -0.010 0.000 0.351 105 H C 0.142 175.472 175.328 0.004 0.000 1.090 105 H CA 0.131 56.196 56.048 0.028 0.000 1.431 105 H CB 0.542 30.317 29.762 0.022 0.000 1.447 105 H HN 0.476 nan 8.280 nan 0.000 0.582 106 I N 0.306 120.930 120.570 0.091 0.000 2.498 106 I HA 0.497 4.661 4.170 -0.010 0.000 0.301 106 I C -0.474 175.546 176.117 -0.162 0.000 0.984 106 I CA -0.872 60.392 61.300 -0.060 0.000 1.204 106 I CB 1.435 39.446 38.000 0.019 0.000 1.362 106 I HN 0.320 nan 8.210 nan 0.000 0.471 107 I N 6.267 126.615 120.570 -0.371 0.000 2.418 107 I HA 0.474 4.639 4.170 -0.010 0.000 0.287 107 I C -0.394 175.481 176.117 -0.403 0.000 1.008 107 I CA -0.893 60.231 61.300 -0.294 0.000 1.104 107 I CB 1.886 39.754 38.000 -0.220 0.000 1.264 107 I HN 0.568 nan 8.210 nan 0.000 0.438 108 V N 2.782 122.561 119.914 -0.225 0.000 2.914 108 V HA 0.919 5.033 4.120 -0.010 0.000 0.314 108 V C -0.043 176.008 176.094 -0.070 0.000 1.084 108 V CA -0.770 61.420 62.300 -0.182 0.000 0.963 108 V CB 1.728 33.428 31.823 -0.205 0.000 1.025 108 V HN 0.730 nan 8.190 nan 0.000 0.432 109 A N 1.961 124.766 122.820 -0.025 0.000 2.309 109 A HA 0.730 5.044 4.320 -0.010 0.000 0.298 109 A C -0.058 177.455 177.584 -0.119 0.000 1.165 109 A CA -0.292 51.743 52.037 -0.003 0.000 0.821 109 A CB 0.303 19.336 19.000 0.055 0.000 1.102 109 A HN 1.165 nan 8.150 nan 0.000 0.500 110 c N 1.333 119.842 118.600 -0.153 0.000 2.456 110 c HA 0.869 5.433 4.570 -0.010 0.000 0.325 110 c C 0.122 173.909 174.090 -0.505 0.000 1.217 110 c CA -0.390 55.634 56.329 -0.509 0.000 1.687 110 c CB 0.734 42.673 42.510 -0.951 0.000 2.270 110 c HN 0.994 nan 8.230 nan 0.000 0.499 111 E N 0.474 120.405 120.200 -0.447 0.000 2.390 111 E HA 0.540 4.884 4.350 -0.010 0.000 0.280 111 E C -0.240 176.357 176.600 -0.005 0.000 0.992 111 E CA 0.264 56.609 56.400 -0.091 0.000 0.790 111 E CB 2.082 31.768 29.700 -0.023 0.000 1.248 111 E HN 1.359 nan 8.360 nan 0.000 0.447 112 G N 2.176 111.062 108.800 0.142 0.000 2.685 112 G HA2 -0.166 3.788 3.960 -0.010 0.000 0.387 112 G HA3 -0.166 3.788 3.960 -0.010 0.000 0.387 112 G C -1.133 173.847 174.900 0.135 0.000 1.324 112 G CA -0.289 44.873 45.100 0.103 0.000 0.878 112 G HN 0.558 nan 8.290 nan 0.000 0.527 113 N N 1.298 120.043 118.700 0.076 0.000 2.540 113 N HA 0.627 5.361 4.740 -0.010 0.000 0.275 113 N C -1.541 173.993 175.510 0.040 0.000 1.053 113 N CA -1.031 52.056 53.050 0.063 0.000 0.876 113 N CB 1.097 39.609 38.487 0.041 0.000 1.284 113 N HN 0.719 nan 8.380 nan 0.000 0.518 114 P HA 0.079 nan 4.420 nan 0.000 0.269 114 P C -0.910 176.439 177.300 0.082 0.000 1.215 114 P CA -0.113 63.018 63.100 0.052 0.000 0.780 114 P CB 0.458 32.174 31.700 0.027 0.000 0.898 115 Y N 2.502 122.766 120.300 -0.059 0.000 2.613 115 Y HA 0.330 4.875 4.550 -0.009 0.000 0.354 115 Y C 0.178 176.008 175.900 -0.116 0.000 1.063 115 Y CA -0.293 57.758 58.100 -0.081 0.000 1.384 115 Y CB -0.343 38.061 38.460 -0.093 0.000 1.199 115 Y HN 0.232 nan 8.280 nan 0.000 0.517 116 V N 3.843 123.584 119.914 -0.288 0.000 3.141 116 V HA 0.755 4.869 4.120 -0.010 0.000 0.312 116 V C -2.934 172.908 176.094 -0.419 0.000 1.157 116 V CA -3.384 58.737 62.300 -0.297 0.000 1.041 116 V CB 1.971 33.696 31.823 -0.162 0.000 1.071 116 V HN 0.423 nan 8.190 nan 0.000 0.441 117 P HA 0.292 nan 4.420 nan 0.000 0.271 117 P C 0.424 177.338 177.300 -0.644 0.000 1.216 117 P CA 0.285 62.935 63.100 -0.750 0.000 0.771 117 P CB 1.005 31.896 31.700 -1.348 0.000 0.864 118 V N -0.597 119.108 119.914 -0.348 0.000 3.451 118 V HA 0.339 4.453 4.120 -0.010 0.000 0.288 118 V C 0.184 176.422 176.094 0.240 0.000 1.502 118 V CA 0.420 62.704 62.300 -0.027 0.000 1.026 118 V CB -0.534 31.285 31.823 -0.008 0.000 0.840 118 V HN 0.598 nan 8.190 nan 0.000 0.437 119 H N -0.383 118.752 119.070 0.108 0.000 3.086 119 H HA 0.385 4.936 4.556 -0.010 0.000 0.353 119 H C -2.324 173.160 175.328 0.260 0.000 1.134 119 H CA -0.520 55.675 56.048 0.245 0.000 1.248 119 H CB 2.446 32.268 29.762 0.100 0.000 1.878 119 H HN 0.206 nan 8.280 nan 0.000 0.527 120 F N 4.796 124.446 119.950 -0.501 0.000 2.350 120 F HA 0.135 4.657 4.527 -0.008 0.000 0.365 120 F C 0.736 176.143 175.800 -0.655 0.000 1.122 120 F CA -0.209 57.471 58.000 -0.533 0.000 1.139 120 F CB 0.681 39.082 39.000 -0.999 0.000 1.220 120 F HN 0.647 nan 8.300 nan 0.000 0.499 121 D N 3.567 123.639 120.400 -0.547 0.000 2.162 121 D HA 0.315 4.949 4.640 -0.010 0.000 0.205 121 D C -0.104 176.083 176.300 -0.188 0.000 0.964 121 D CA 1.266 55.145 54.000 -0.203 0.000 0.847 121 D CB 0.430 41.194 40.800 -0.059 0.000 0.988 121 D HN 0.564 nan 8.370 nan 0.000 0.480 122 A N -1.211 121.350 122.820 -0.433 0.000 2.544 122 A HA 0.557 4.872 4.320 -0.010 0.000 0.291 122 A C -1.289 176.127 177.584 -0.279 0.000 1.055 122 A CA -0.308 51.614 52.037 -0.192 0.000 0.651 122 A CB 0.772 19.721 19.000 -0.084 0.000 1.296 122 A HN 0.120 nan 8.150 nan 0.000 0.431 123 S N -0.229 115.488 115.700 0.027 0.000 2.503 123 S HA 0.859 5.323 4.470 -0.010 0.000 0.301 123 S C -0.052 174.585 174.600 0.061 0.000 1.087 123 S CA 0.045 58.285 58.200 0.067 0.000 1.042 123 S CB 1.056 64.377 63.200 0.202 0.000 1.043 123 S HN 2.213 nan 8.310 nan 0.000 0.489 124 V N 0.000 119.961 119.914 0.079 0.000 2.409 124 V HA 0.000 4.114 4.120 -0.010 0.000 0.244 124 V CA 0.000 62.352 62.300 0.087 0.000 1.235 124 V CB 0.000 31.849 31.823 0.043 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556