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 3da5_1_A DATA FIRST_RESID 8 DATA SEQUENCE KKTLWELVGR NKDALRDFLK EHRGTILLRD IASEHKVVYK PIFKRYNGDP DATA SEQUENCE DLIEDNSNDV EHWYDYHLER YWNTPELKKE FYKKFGPVDL NQPIILAKPL DATA SEQUENCE RQHNRGDLVH LLPQFVVPVY N 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.619 176.600 0.031 0.000 0.988 8 K CA 0.000 56.305 56.287 0.030 0.000 0.838 8 K CB 0.000 32.529 32.500 0.049 0.000 1.064 9 K N 2.222 122.641 120.400 0.032 0.000 2.447 9 K HA 0.040 4.348 4.320 -0.021 0.000 0.281 9 K C 0.227 176.855 176.600 0.047 0.000 1.031 9 K CA 0.372 56.676 56.287 0.028 0.000 1.019 9 K CB 0.499 33.010 32.500 0.018 0.000 0.918 9 K HN 0.544 nan 8.250 nan 0.000 0.476 10 T N 1.215 115.808 114.554 0.066 0.000 2.849 10 T HA 0.082 4.420 4.350 -0.021 0.000 0.284 10 T C 1.207 175.927 174.700 0.034 0.000 1.004 10 T CA -0.836 61.322 62.100 0.097 0.000 1.021 10 T CB 0.718 69.697 68.868 0.184 0.000 1.013 10 T HN 0.446 nan 8.240 nan 0.000 0.527 11 L N 0.532 121.766 121.223 0.018 0.000 2.042 11 L HA 0.038 4.365 4.340 -0.021 0.000 0.210 11 L C 2.199 179.068 176.870 -0.002 0.000 1.076 11 L CA 1.638 56.425 54.840 -0.088 0.000 0.749 11 L CB -0.997 41.015 42.059 -0.077 0.000 0.893 11 L HN 0.859 nan 8.230 nan 0.000 0.432 12 W N -0.044 121.179 121.300 -0.129 0.000 2.402 12 W HA -0.157 4.492 4.660 -0.017 0.000 0.286 12 W C 2.106 178.566 176.519 -0.098 0.000 1.221 12 W CA 0.933 58.210 57.345 -0.113 0.000 1.257 12 W CB 0.288 29.694 29.460 -0.090 0.000 1.120 12 W HN 0.216 nan 8.180 nan 0.000 0.551 13 E N 0.705 120.873 120.200 -0.054 0.000 2.072 13 E HA -0.165 4.173 4.350 -0.021 0.000 0.190 13 E C 2.235 178.731 176.600 -0.174 0.000 0.982 13 E CA 1.063 57.373 56.400 -0.150 0.000 0.803 13 E CB -0.714 28.952 29.700 -0.057 0.000 0.755 13 E HN 0.412 nan 8.360 nan 0.000 0.453 14 L N 0.800 121.931 121.223 -0.153 0.000 2.191 14 L HA -0.115 4.213 4.340 -0.021 0.000 0.212 14 L C 2.234 178.981 176.870 -0.206 0.000 1.103 14 L CA 0.803 55.543 54.840 -0.167 0.000 0.769 14 L CB -0.267 41.669 42.059 -0.205 0.000 0.908 14 L HN 0.040 nan 8.230 nan 0.000 0.438 15 V N -3.947 115.806 119.914 -0.268 0.000 3.542 15 V HA 0.497 4.605 4.120 -0.021 0.000 0.296 15 V C 1.153 177.083 176.094 -0.273 0.000 1.364 15 V CA 0.240 62.407 62.300 -0.223 0.000 1.118 15 V CB -0.240 31.467 31.823 -0.193 0.000 0.972 15 V HN 0.431 nan 8.190 nan 0.000 0.430 16 G N 1.603 110.198 108.800 -0.342 0.000 2.149 16 G HA2 -0.293 3.654 3.960 -0.021 0.000 0.235 16 G HA3 -0.293 3.654 3.960 -0.021 0.000 0.235 16 G C 0.406 174.981 174.900 -0.542 0.000 1.018 16 G CA 0.080 44.979 45.100 -0.335 0.000 0.728 16 G HN 0.743 nan 8.290 nan 0.000 0.508 17 R N -1.328 118.557 120.500 -1.024 0.000 3.416 17 R HA -0.216 4.112 4.340 -0.021 0.000 0.263 17 R C 0.050 175.687 176.300 -1.105 0.000 1.053 17 R CA 1.191 56.185 56.100 -1.843 0.000 0.705 17 R CB -1.875 27.783 30.300 -1.070 0.000 1.124 17 R HN 0.656 nan 8.270 nan 0.000 0.444 18 N N 0.832 119.101 118.700 -0.718 0.000 2.346 18 N HA 0.110 4.837 4.740 -0.021 0.000 0.289 18 N C 0.645 176.195 175.510 0.066 0.000 1.027 18 N CA -0.633 52.309 53.050 -0.181 0.000 0.864 18 N CB 1.612 40.022 38.487 -0.128 0.000 1.370 18 N HN 0.268 nan 8.380 nan 0.000 0.481 19 K N 2.708 123.244 120.400 0.227 0.000 2.228 19 K HA -0.002 4.306 4.320 -0.021 0.000 0.202 19 K C -0.032 176.663 176.600 0.158 0.000 1.051 19 K CA 0.968 57.422 56.287 0.278 0.000 0.960 19 K CB 0.210 32.850 32.500 0.234 0.000 0.743 19 K HN 0.344 nan 8.250 nan 0.000 0.458 20 D N 1.707 122.171 120.400 0.107 0.000 2.123 20 D HA -0.058 4.569 4.640 -0.021 0.000 0.200 20 D C 2.038 178.397 176.300 0.099 0.000 0.976 20 D CA 1.422 55.474 54.000 0.087 0.000 0.831 20 D CB -0.269 40.569 40.800 0.064 0.000 0.974 20 D HN 0.364 nan 8.370 nan 0.000 0.469 21 A N 1.155 124.024 122.820 0.081 0.000 1.927 21 A HA -0.207 4.100 4.320 -0.021 0.000 0.220 21 A C 2.214 179.888 177.584 0.150 0.000 1.185 21 A CA 1.417 53.508 52.037 0.090 0.000 0.639 21 A CB -0.849 18.163 19.000 0.021 0.000 0.820 21 A HN 0.275 nan 8.150 nan 0.000 0.451 22 L N -0.387 120.930 121.223 0.157 0.000 2.056 22 L HA -0.110 4.217 4.340 -0.021 0.000 0.207 22 L C 2.491 179.490 176.870 0.215 0.000 1.078 22 L CA 2.462 57.422 54.840 0.200 0.000 0.749 22 L CB -0.480 41.739 42.059 0.266 0.000 0.901 22 L HN 0.477 nan 8.230 nan 0.000 0.433 23 R N -0.644 119.953 120.500 0.162 0.000 2.081 23 R HA -0.179 4.149 4.340 -0.021 0.000 0.235 23 R C 1.783 178.190 176.300 0.179 0.000 1.131 23 R CA 1.944 58.126 56.100 0.136 0.000 0.960 23 R CB -0.328 30.029 30.300 0.096 0.000 0.856 23 R HN 0.402 nan 8.270 nan 0.000 0.436 24 D N -0.366 120.144 120.400 0.183 0.000 2.183 24 D HA -0.144 4.484 4.640 -0.021 0.000 0.203 24 D C 1.453 177.890 176.300 0.228 0.000 0.969 24 D CA 0.835 54.938 54.000 0.172 0.000 0.842 24 D CB -0.182 40.702 40.800 0.140 0.000 0.957 24 D HN 0.244 nan 8.370 nan 0.000 0.484 25 F N 1.007 121.051 119.950 0.157 0.000 2.113 25 F HA -0.084 4.431 4.527 -0.021 0.000 0.297 25 F C 2.009 177.996 175.800 0.312 0.000 1.103 25 F CA 1.057 59.204 58.000 0.245 0.000 1.248 25 F CB -0.070 39.040 39.000 0.182 0.000 0.999 25 F HN -0.140 nan 8.300 nan 0.000 0.475 26 L N 0.436 121.923 121.223 0.439 0.000 2.141 26 L HA -0.191 4.137 4.340 -0.021 0.000 0.209 26 L C 2.439 179.535 176.870 0.377 0.000 1.094 26 L CA 1.618 56.667 54.840 0.348 0.000 0.763 26 L CB -0.738 41.462 42.059 0.236 0.000 0.908 26 L HN 0.137 nan 8.230 nan 0.000 0.437 27 K N 0.800 121.388 120.400 0.313 0.000 2.057 27 K HA -0.204 4.104 4.320 -0.021 0.000 0.207 27 K C 1.894 178.527 176.600 0.055 0.000 1.049 27 K CA 1.588 58.023 56.287 0.248 0.000 0.931 27 K CB 0.013 32.630 32.500 0.195 0.000 0.714 27 K HN 0.297 nan 8.250 nan 0.000 0.440 28 E N -0.643 119.547 120.200 -0.017 0.000 2.150 28 E HA -0.139 4.198 4.350 -0.021 0.000 0.193 28 E C 1.369 177.748 176.600 -0.368 0.000 0.985 28 E CA 0.890 57.162 56.400 -0.214 0.000 0.814 28 E CB 0.029 29.553 29.700 -0.293 0.000 0.752 28 E HN 0.500 nan 8.360 nan 0.000 0.466 29 H N -0.050 118.910 119.070 -0.183 0.000 2.549 29 H HA 0.138 4.681 4.556 -0.021 0.000 0.279 29 H C 0.370 175.663 175.328 -0.058 0.000 1.018 29 H CA -0.224 55.729 56.048 -0.159 0.000 1.175 29 H CB 0.155 29.732 29.762 -0.308 0.000 1.485 29 H HN -0.021 nan 8.280 nan 0.000 0.543 30 R N 0.761 121.281 120.500 0.033 0.000 2.537 30 R HA 0.018 4.346 4.340 -0.021 0.000 0.281 30 R C 0.974 177.236 176.300 -0.063 0.000 0.988 30 R CA 1.280 57.355 56.100 -0.041 0.000 1.077 30 R CB 0.040 30.118 30.300 -0.370 0.000 0.932 30 R HN 0.542 nan 8.270 nan 0.000 0.409 31 G N 2.210 110.998 108.800 -0.020 0.000 2.217 31 G HA2 -0.337 3.611 3.960 -0.021 0.000 0.246 31 G HA3 -0.337 3.611 3.960 -0.021 0.000 0.246 31 G C 0.592 175.505 174.900 0.021 0.000 0.990 31 G CA 0.635 45.724 45.100 -0.018 0.000 0.627 31 G HN 0.753 nan 8.290 nan 0.000 0.522 32 T N -2.437 112.150 114.554 0.055 0.000 3.016 32 T HA 0.633 4.970 4.350 -0.021 0.000 0.271 32 T C 0.643 175.405 174.700 0.103 0.000 0.968 32 T CA 0.493 62.647 62.100 0.091 0.000 0.891 32 T CB 0.608 69.551 68.868 0.124 0.000 1.149 32 T HN 0.801 nan 8.240 nan 0.000 0.524 33 I N 1.782 122.389 120.570 0.063 0.000 2.474 33 I HA 0.608 4.766 4.170 -0.021 0.000 0.294 33 I C -1.375 174.735 176.117 -0.012 0.000 1.005 33 I CA -1.665 59.609 61.300 -0.044 0.000 1.113 33 I CB 1.787 39.759 38.000 -0.046 0.000 1.289 33 I HN 0.146 nan 8.210 nan 0.000 0.436 34 L N 6.590 127.778 121.223 -0.058 0.000 2.271 34 L HA 0.593 4.921 4.340 -0.021 0.000 0.265 34 L C -1.127 175.725 176.870 -0.030 0.000 1.013 34 L CA -0.977 53.854 54.840 -0.015 0.000 0.820 34 L CB 1.900 43.951 42.059 -0.014 0.000 1.352 34 L HN 0.433 nan 8.230 nan 0.000 0.443 35 L N 1.410 122.651 121.223 0.029 0.000 2.349 35 L HA 0.540 4.868 4.340 -0.021 0.000 0.278 35 L C -0.469 176.461 176.870 0.100 0.000 0.996 35 L CA -0.423 54.448 54.840 0.051 0.000 0.825 35 L CB 1.803 43.904 42.059 0.070 0.000 1.243 35 L HN 0.517 nan 8.230 nan 0.000 0.412 36 R N 2.241 122.785 120.500 0.072 0.000 2.265 36 R HA 0.149 4.476 4.340 -0.021 0.000 0.319 36 R C -0.589 175.799 176.300 0.147 0.000 1.006 36 R CA -0.643 55.511 56.100 0.090 0.000 0.880 36 R CB 1.091 31.423 30.300 0.053 0.000 1.077 36 R HN 0.532 nan 8.270 nan 0.000 0.454 37 D N 5.961 126.492 120.400 0.217 0.000 2.342 37 D HA -0.012 4.616 4.640 -0.021 0.000 0.260 37 D C 1.119 177.523 176.300 0.172 0.000 1.278 37 D CA -0.074 54.052 54.000 0.211 0.000 0.910 37 D CB 0.563 41.543 40.800 0.300 0.000 1.079 37 D HN 0.663 nan 8.370 nan 0.000 0.496 38 I N 0.937 121.618 120.570 0.184 0.000 3.810 38 I HA 0.264 4.422 4.170 -0.021 0.000 0.322 38 I C 1.042 177.386 176.117 0.379 0.000 1.288 38 I CA -0.295 61.156 61.300 0.252 0.000 1.143 38 I CB 0.401 38.570 38.000 0.282 0.000 1.012 38 I HN 0.206 nan 8.210 nan 0.000 0.423 39 A N 0.881 123.795 122.820 0.157 0.000 2.348 39 A HA 0.359 4.667 4.320 -0.021 0.000 0.224 39 A C 1.046 178.881 177.584 0.418 0.000 1.227 39 A CA 0.324 52.442 52.037 0.134 0.000 0.885 39 A CB -0.175 18.047 19.000 -1.296 0.000 0.933 39 A HN 0.558 nan 8.150 nan 0.000 0.506 40 S N -2.146 113.599 115.700 0.076 0.000 2.664 40 S HA 0.629 5.086 4.470 -0.021 0.000 0.304 40 S C 0.938 175.223 174.600 -0.525 0.000 1.099 40 S CA 0.377 58.216 58.200 -0.601 0.000 1.003 40 S CB 1.454 64.343 63.200 -0.520 0.000 1.092 40 S HN 0.534 nan 8.310 nan 0.000 0.525 41 E N 0.378 120.100 120.200 -0.796 0.000 2.058 41 E HA -0.103 4.235 4.350 -0.021 0.000 0.194 41 E C 0.491 177.049 176.600 -0.070 0.000 0.997 41 E CA 1.542 57.727 56.400 -0.359 0.000 0.801 41 E CB -1.206 28.301 29.700 -0.323 0.000 0.746 41 E HN 0.904 nan 8.360 nan 0.000 0.450 42 H N -0.125 118.839 119.070 -0.176 0.000 2.594 42 H HA 0.385 4.929 4.556 -0.020 0.000 0.304 42 H C -0.568 174.724 175.328 -0.059 0.000 1.068 42 H CA -0.745 55.254 56.048 -0.083 0.000 1.308 42 H CB 1.206 30.946 29.762 -0.038 0.000 1.409 42 H HN 0.135 nan 8.280 nan 0.000 0.460 43 K N 3.733 124.185 120.400 0.086 0.000 2.187 43 K HA 0.154 4.461 4.320 -0.021 0.000 0.242 43 K C -0.455 176.158 176.600 0.022 0.000 1.179 43 K CA -0.331 55.994 56.287 0.064 0.000 1.097 43 K CB 0.411 32.949 32.500 0.063 0.000 1.634 43 K HN 0.284 nan 8.250 nan 0.000 0.335 44 V N 2.290 122.205 119.914 0.003 0.000 2.775 44 V HA 0.077 4.185 4.120 -0.021 0.000 0.299 44 V C 0.407 176.281 176.094 -0.366 0.000 1.062 44 V CA -0.577 61.596 62.300 -0.212 0.000 1.063 44 V CB 1.514 33.140 31.823 -0.329 0.000 0.994 44 V HN 0.251 nan 8.190 nan 0.000 0.483 45 V N 4.798 124.435 119.914 -0.463 0.000 2.483 45 V HA 0.526 4.633 4.120 -0.021 0.000 0.295 45 V C -0.862 174.912 176.094 -0.535 0.000 1.035 45 V CA -0.516 61.592 62.300 -0.320 0.000 0.896 45 V CB 1.416 33.150 31.823 -0.149 0.000 0.986 45 V HN 0.742 nan 8.190 nan 0.000 0.447 46 Y N 2.210 122.473 120.300 -0.062 0.000 2.605 46 Y HA 0.588 5.126 4.550 -0.019 0.000 0.343 46 Y C -0.004 175.866 175.900 -0.050 0.000 1.036 46 Y CA -1.137 56.916 58.100 -0.078 0.000 1.065 46 Y CB 1.941 40.343 38.460 -0.096 0.000 1.288 46 Y HN 0.486 nan 8.280 nan 0.000 0.481 47 K N 2.935 123.416 120.400 0.134 0.000 2.235 47 K HA 0.519 4.827 4.320 -0.021 0.000 0.266 47 K C -2.999 173.644 176.600 0.072 0.000 0.980 47 K CA -2.104 54.236 56.287 0.090 0.000 0.849 47 K CB 1.209 33.751 32.500 0.070 0.000 1.098 47 K HN 0.193 nan 8.250 nan 0.000 0.445 48 P HA -0.037 nan 4.420 nan 0.000 0.261 48 P C -0.749 176.543 177.300 -0.014 0.000 1.183 48 P CA 0.334 63.423 63.100 -0.020 0.000 0.761 48 P CB 0.349 32.058 31.700 0.015 0.000 0.785 49 I N 4.079 124.570 120.570 -0.132 0.000 2.428 49 I HA 0.247 4.405 4.170 -0.021 0.000 0.289 49 I C 0.401 176.382 176.117 -0.228 0.000 1.019 49 I CA -0.261 60.992 61.300 -0.078 0.000 1.351 49 I CB 0.340 38.273 38.000 -0.112 0.000 1.412 49 I HN 0.215 nan 8.210 nan 0.000 0.513 50 F N 4.841 124.768 119.950 -0.037 0.000 2.470 50 F HA 0.408 4.924 4.527 -0.020 0.000 0.329 50 F C 0.639 176.408 175.800 -0.051 0.000 1.072 50 F CA -0.742 57.240 58.000 -0.030 0.000 0.989 50 F CB 1.020 40.012 39.000 -0.013 0.000 1.193 50 F HN 0.262 nan 8.300 nan 0.000 0.481 51 K N 0.761 121.206 120.400 0.076 0.000 2.469 51 K HA 0.105 4.413 4.320 -0.021 0.000 0.274 51 K C 1.476 178.047 176.600 -0.049 0.000 0.983 51 K CA 0.399 56.683 56.287 -0.004 0.000 0.974 51 K CB 0.391 32.904 32.500 0.022 0.000 0.913 51 K HN 0.836 nan 8.250 nan 0.000 0.493 52 R N 2.097 122.482 120.500 -0.193 0.000 2.174 52 R HA -0.192 4.135 4.340 -0.021 0.000 0.253 52 R C 0.423 176.354 176.300 -0.615 0.000 1.165 52 R CA 1.971 57.789 56.100 -0.469 0.000 0.984 52 R CB -1.224 nan 30.300 nan 0.000 0.873 52 R HN 0.622 nan 8.270 nan 0.000 0.456 53 Y N 0.249 120.574 120.300 0.043 0.000 2.705 53 Y HA 0.372 4.910 4.550 -0.020 0.000 0.355 53 Y C -0.851 175.076 175.900 0.045 0.000 1.039 53 Y CA -2.163 55.959 58.100 0.036 0.000 1.233 53 Y CB 0.447 38.923 38.460 0.025 0.000 1.103 53 Y HN 0.140 nan 8.280 nan 0.000 0.624 54 N N 1.219 120.005 118.700 0.142 0.000 2.415 54 N HA 0.251 4.979 4.740 -0.021 0.000 0.246 54 N C 0.919 176.504 175.510 0.125 0.000 1.078 54 N CA 0.135 53.266 53.050 0.135 0.000 0.942 54 N CB 1.886 40.451 38.487 0.130 0.000 1.140 54 N HN 0.874 nan 8.380 nan 0.000 0.501 55 G N 0.851 109.738 108.800 0.144 0.000 2.720 55 G HA2 -0.029 3.919 3.960 -0.021 0.000 0.204 55 G HA3 -0.029 3.919 3.960 -0.021 0.000 0.204 55 G C 0.165 175.219 174.900 0.256 0.000 1.113 55 G CA 0.062 45.240 45.100 0.131 0.000 0.805 55 G HN 0.349 nan 8.290 nan 0.000 0.536 56 D N 1.028 121.575 120.400 0.245 0.000 2.193 56 D HA 0.439 5.066 4.640 -0.021 0.000 0.249 56 D C -2.308 174.074 176.300 0.137 0.000 1.034 56 D CA -1.753 52.368 54.000 0.201 0.000 0.902 56 D CB 2.102 42.959 40.800 0.095 0.000 1.182 56 D HN -0.016 nan 8.370 nan 0.000 0.436 57 P HA 0.044 nan 4.420 nan 0.000 0.269 57 P C -0.336 176.790 177.300 -0.290 0.000 1.209 57 P CA -0.254 62.498 63.100 -0.580 0.000 0.776 57 P CB 0.550 31.971 31.700 -0.464 0.000 0.876 58 D N 2.631 122.845 120.400 -0.310 0.000 2.453 58 D HA 0.225 4.853 4.640 -0.021 0.000 0.223 58 D C -0.240 175.954 176.300 -0.176 0.000 1.183 58 D CA 0.126 54.017 54.000 -0.182 0.000 0.933 58 D CB -0.453 40.249 40.800 -0.163 0.000 1.038 58 D HN 0.211 nan 8.370 nan 0.000 0.513 59 L N 2.741 123.888 121.223 -0.127 0.000 2.332 59 L HA 0.561 4.888 4.340 -0.021 0.000 0.269 59 L C 0.326 177.156 176.870 -0.067 0.000 1.016 59 L CA -1.155 53.623 54.840 -0.104 0.000 0.809 59 L CB 1.727 43.739 42.059 -0.077 0.000 1.280 59 L HN 0.116 nan 8.230 nan 0.000 0.447 60 I N 0.855 121.395 120.570 -0.051 0.000 2.382 60 I HA 0.201 4.359 4.170 -0.021 0.000 0.286 60 I C 0.113 176.215 176.117 -0.024 0.000 1.002 60 I CA 0.030 61.320 61.300 -0.016 0.000 1.135 60 I CB 1.711 39.727 38.000 0.026 0.000 1.288 60 I HN 0.716 nan 8.210 nan 0.000 0.448 61 E N 2.333 122.523 120.200 -0.017 0.000 2.539 61 E HA -0.034 4.304 4.350 -0.021 0.000 0.215 61 E C 0.149 176.741 176.600 -0.012 0.000 0.965 61 E CA 0.091 56.480 56.400 -0.019 0.000 1.019 61 E CB 0.432 30.128 29.700 -0.007 0.000 1.059 61 E HN 0.686 nan 8.360 nan 0.000 0.496 62 D N -0.126 120.270 120.400 -0.006 0.000 2.368 62 D HA 0.010 4.638 4.640 -0.021 0.000 0.218 62 D C 0.007 176.303 176.300 -0.006 0.000 1.112 62 D CA -0.066 53.932 54.000 -0.004 0.000 0.834 62 D CB 0.061 40.861 40.800 0.000 0.000 0.953 62 D HN -0.135 nan 8.370 nan 0.000 0.505 63 N N 0.350 119.046 118.700 -0.007 0.000 2.690 63 N HA 0.061 4.788 4.740 -0.021 0.000 0.255 63 N C 0.352 175.855 175.510 -0.010 0.000 1.195 63 N CA -0.086 52.960 53.050 -0.006 0.000 0.790 63 N CB 1.271 39.761 38.487 0.004 0.000 1.216 63 N HN -0.026 nan 8.380 nan 0.000 0.528 64 S N 1.469 117.156 115.700 -0.021 0.000 2.489 64 S HA 0.005 4.463 4.470 -0.021 0.000 0.228 64 S C 1.412 175.996 174.600 -0.026 0.000 0.995 64 S CA 0.381 58.562 58.200 -0.031 0.000 0.934 64 S CB 0.042 63.220 63.200 -0.037 0.000 0.771 64 S HN 0.321 nan 8.310 nan 0.000 0.522 65 N N 2.644 121.328 118.700 -0.026 0.000 2.120 65 N HA -0.066 4.661 4.740 -0.021 0.000 0.188 65 N C 1.057 176.545 175.510 -0.037 0.000 1.024 65 N CA 1.588 54.618 53.050 -0.033 0.000 0.852 65 N CB -0.610 37.847 38.487 -0.050 0.000 1.003 65 N HN 0.432 nan 8.380 nan 0.000 0.424 66 D N -0.141 120.239 120.400 -0.032 0.000 2.178 66 D HA -0.051 4.576 4.640 -0.021 0.000 0.202 66 D C 2.013 178.368 176.300 0.092 0.000 0.974 66 D CA 0.342 54.328 54.000 -0.024 0.000 0.841 66 D CB -0.169 40.674 40.800 0.073 0.000 0.953 66 D HN 0.013 nan 8.370 nan 0.000 0.478 67 V N 1.173 121.138 119.914 0.085 0.000 2.295 67 V HA -0.225 3.883 4.120 -0.021 0.000 0.246 67 V C 2.214 178.356 176.094 0.080 0.000 1.049 67 V CA 1.665 64.009 62.300 0.073 0.000 1.024 67 V CB -0.436 31.355 31.823 -0.052 0.000 0.648 67 V HN 0.229 nan 8.190 nan 0.000 0.447 68 E N -0.912 119.309 120.200 0.035 0.000 2.106 68 E HA -0.229 4.109 4.350 -0.021 0.000 0.192 68 E C 2.205 178.876 176.600 0.118 0.000 0.984 68 E CA 1.163 57.597 56.400 0.056 0.000 0.806 68 E CB -0.295 29.414 29.700 0.015 0.000 0.750 68 E HN 0.708 nan 8.360 nan 0.000 0.458 69 H N -0.190 118.835 119.070 -0.075 0.000 2.290 69 H HA -0.164 4.383 4.556 -0.014 0.000 0.298 69 H C 1.628 176.874 175.328 -0.137 0.000 1.087 69 H CA 1.757 57.675 56.048 -0.217 0.000 1.291 69 H CB -0.182 29.257 29.762 -0.539 0.000 1.369 69 H HN 0.271 nan 8.280 nan 0.000 0.492 70 W N -0.136 121.238 121.300 0.124 0.000 2.402 70 W HA -0.167 4.484 4.660 -0.014 0.000 0.286 70 W C 2.524 179.287 176.519 0.407 0.000 1.221 70 W CA 0.684 58.153 57.345 0.207 0.000 1.257 70 W CB -0.561 28.981 29.460 0.137 0.000 1.120 70 W HN 0.237 nan 8.180 nan 0.000 0.551 71 Y N 1.812 122.319 120.300 0.346 0.000 2.133 71 Y HA -0.269 4.267 4.550 -0.023 0.000 0.287 71 Y C 2.062 178.206 175.900 0.407 0.000 1.134 71 Y CA 2.156 60.513 58.100 0.429 0.000 1.133 71 Y CB -0.530 38.040 38.460 0.184 0.000 0.987 71 Y HN -0.214 nan 8.280 nan 0.000 0.502 72 D N -0.740 119.909 120.400 0.415 0.000 2.144 72 D HA -0.222 4.406 4.640 -0.021 0.000 0.199 72 D C 1.872 178.196 176.300 0.040 0.000 0.984 72 D CA 1.481 55.581 54.000 0.168 0.000 0.834 72 D CB -0.842 40.035 40.800 0.130 0.000 0.955 72 D HN 0.507 nan 8.370 nan 0.000 0.465 73 Y N 1.428 121.690 120.300 -0.063 0.000 2.114 73 Y HA -0.299 4.238 4.550 -0.021 0.000 0.282 73 Y C 2.371 178.292 175.900 0.034 0.000 1.165 73 Y CA 1.943 59.989 58.100 -0.090 0.000 1.148 73 Y CB -0.356 38.037 38.460 -0.112 0.000 0.972 73 Y HN 0.193 nan 8.280 nan 0.000 0.504 74 H N -1.268 117.861 119.070 0.098 0.000 2.333 74 H HA -0.134 4.409 4.556 -0.021 0.000 0.302 74 H C 2.217 177.525 175.328 -0.034 0.000 1.075 74 H CA 1.238 57.357 56.048 0.119 0.000 1.348 74 H CB -0.304 29.602 29.762 0.240 0.000 1.393 74 H HN 0.384 nan 8.280 nan 0.000 0.509 75 L N 1.855 122.928 121.223 -0.250 0.000 1.997 75 L HA -0.232 4.096 4.340 -0.021 0.000 0.216 75 L C 1.944 178.662 176.870 -0.253 0.000 1.074 75 L CA 1.862 56.325 54.840 -0.628 0.000 0.763 75 L CB -0.521 41.027 42.059 -0.851 0.000 0.890 75 L HN 0.217 nan 8.230 nan 0.000 0.434 76 E N -1.196 118.850 120.200 -0.256 0.000 2.152 76 E HA -0.159 4.179 4.350 -0.021 0.000 0.192 76 E C 2.338 178.736 176.600 -0.337 0.000 0.983 76 E CA 1.119 57.373 56.400 -0.244 0.000 0.818 76 E CB -0.195 29.375 29.700 -0.216 0.000 0.758 76 E HN 0.612 nan 8.360 nan 0.000 0.467 77 R N 0.510 120.673 120.500 -0.562 0.000 2.062 77 R HA -0.070 4.257 4.340 -0.021 0.000 0.226 77 R C 1.476 177.332 176.300 -0.740 0.000 1.125 77 R CA 1.567 57.149 56.100 -0.863 0.000 0.966 77 R CB -1.135 28.171 30.300 -1.657 0.000 0.861 77 R HN 0.236 nan 8.270 nan 0.000 0.433 78 Y N -3.463 116.692 120.300 -0.242 0.000 2.430 78 Y HA 0.294 4.832 4.550 -0.020 0.000 0.248 78 Y C 0.077 175.685 175.900 -0.487 0.000 1.108 78 Y CA -1.085 56.794 58.100 -0.368 0.000 1.264 78 Y CB 0.630 38.857 38.460 -0.388 0.000 1.172 78 Y HN 0.346 nan 8.280 nan 0.000 0.520 79 W N -0.256 121.007 121.300 -0.063 0.000 1.187 79 W HA 0.378 5.024 4.660 -0.023 0.000 0.297 79 W C 0.359 176.819 176.519 -0.098 0.000 0.842 79 W CA -0.572 56.749 57.345 -0.040 0.000 2.286 79 W CB 0.057 29.489 29.460 -0.047 0.000 1.736 79 W HN -0.243 nan 8.180 nan 0.000 0.507 80 N N 1.635 120.351 118.700 0.027 0.000 2.453 80 N HA 0.081 4.808 4.740 -0.021 0.000 0.270 80 N C -0.168 175.335 175.510 -0.010 0.000 1.195 80 N CA 0.196 53.231 53.050 -0.025 0.000 0.902 80 N CB 0.328 38.758 38.487 -0.095 0.000 1.186 80 N HN 0.063 nan 8.380 nan 0.000 0.510 81 T N -3.982 110.591 114.554 0.031 0.000 2.924 81 T HA 0.483 4.821 4.350 -0.021 0.000 0.291 81 T C -1.947 172.787 174.700 0.055 0.000 1.045 81 T CA -1.905 60.213 62.100 0.030 0.000 1.015 81 T CB 2.161 71.045 68.868 0.026 0.000 1.103 81 T HN -0.268 nan 8.240 nan 0.000 0.496 82 P HA -0.126 nan 4.420 nan 0.000 0.216 82 P C 1.142 178.489 177.300 0.079 0.000 1.154 82 P CA 1.265 64.395 63.100 0.050 0.000 0.865 82 P CB 0.103 31.823 31.700 0.033 0.000 0.789 83 E N -0.699 119.549 120.200 0.080 0.000 2.031 83 E HA -0.130 4.207 4.350 -0.021 0.000 0.193 83 E C 2.041 178.739 176.600 0.163 0.000 0.994 83 E CA 1.063 57.523 56.400 0.100 0.000 0.800 83 E CB -1.167 28.580 29.700 0.078 0.000 0.752 83 E HN 0.202 nan 8.360 nan 0.000 0.447 84 L N 0.560 121.898 121.223 0.192 0.000 2.093 84 L HA -0.143 4.185 4.340 -0.021 0.000 0.208 84 L C 2.453 179.588 176.870 0.442 0.000 1.085 84 L CA 1.191 56.242 54.840 0.352 0.000 0.755 84 L CB -0.335 41.893 42.059 0.282 0.000 0.904 84 L HN 0.086 nan 8.230 nan 0.000 0.435 85 K N 0.815 121.377 120.400 0.269 0.000 2.097 85 K HA -0.234 4.073 4.320 -0.021 0.000 0.205 85 K C 2.201 178.954 176.600 0.255 0.000 1.050 85 K CA 1.380 57.798 56.287 0.218 0.000 0.938 85 K CB 0.059 32.620 32.500 0.102 0.000 0.718 85 K HN 0.069 nan 8.250 nan 0.000 0.442 86 K N 0.952 121.474 120.400 0.205 0.000 2.026 86 K HA -0.217 4.091 4.320 -0.021 0.000 0.208 86 K C 2.093 178.815 176.600 0.202 0.000 1.048 86 K CA 1.906 58.309 56.287 0.193 0.000 0.929 86 K CB -0.055 32.525 32.500 0.134 0.000 0.713 86 K HN 0.254 nan 8.250 nan 0.000 0.439 87 E N -0.291 120.030 120.200 0.202 0.000 2.051 87 E HA -0.224 4.114 4.350 -0.021 0.000 0.192 87 E C 1.876 178.470 176.600 -0.009 0.000 0.991 87 E CA 1.167 57.650 56.400 0.139 0.000 0.799 87 E CB -0.235 29.618 29.700 0.255 0.000 0.748 87 E HN 0.357 nan 8.360 nan 0.000 0.449 88 F N 0.472 120.312 119.950 -0.184 0.000 2.043 88 F HA -0.336 4.179 4.527 -0.020 0.000 0.297 88 F C 2.256 177.937 175.800 -0.198 0.000 1.118 88 F CA 2.246 59.913 58.000 -0.554 0.000 1.202 88 F CB -0.638 37.993 39.000 -0.615 0.000 0.965 88 F HN 0.155 nan 8.300 nan 0.000 0.482 89 Y N 1.203 121.597 120.300 0.157 0.000 2.181 89 Y HA -0.195 4.342 4.550 -0.021 0.000 0.288 89 Y C 2.384 178.261 175.900 -0.039 0.000 1.146 89 Y CA 2.061 60.238 58.100 0.129 0.000 1.164 89 Y CB -0.501 38.084 38.460 0.209 0.000 0.982 89 Y HN 0.061 nan 8.280 nan 0.000 0.515 90 K N -0.038 120.343 120.400 -0.031 0.000 2.097 90 K HA -0.207 4.101 4.320 -0.021 0.000 0.206 90 K C 2.183 178.621 176.600 -0.270 0.000 1.049 90 K CA 1.630 57.846 56.287 -0.118 0.000 0.933 90 K CB -0.111 32.373 32.500 -0.027 0.000 0.717 90 K HN 0.238 nan 8.250 nan 0.000 0.442 91 K N 0.080 120.224 120.400 -0.427 0.000 2.007 91 K HA -0.085 4.223 4.320 -0.021 0.000 0.206 91 K C 1.505 177.661 176.600 -0.739 0.000 1.047 91 K CA 1.397 57.273 56.287 -0.685 0.000 0.937 91 K CB 0.056 31.909 32.500 -1.079 0.000 0.718 91 K HN -0.022 nan 8.250 nan 0.000 0.438 92 F N 0.106 119.769 119.950 -0.478 0.000 2.678 92 F HA 0.329 4.844 4.527 -0.019 0.000 0.291 92 F C 1.171 176.809 175.800 -0.270 0.000 1.123 92 F CA 0.455 58.230 58.000 -0.376 0.000 1.395 92 F CB 0.251 38.925 39.000 -0.544 0.000 1.121 92 F HN 0.313 nan 8.300 nan 0.000 0.592 93 G N 0.961 109.581 108.800 -0.300 0.000 2.828 93 G HA2 -0.169 3.779 3.960 -0.021 0.000 0.463 93 G HA3 -0.169 3.779 3.960 -0.021 0.000 0.463 93 G C -2.795 172.039 174.900 -0.110 0.000 1.394 93 G CA -1.033 43.808 45.100 -0.431 0.000 0.862 93 G HN 0.051 nan 8.290 nan 0.000 0.540 94 P HA 0.386 nan 4.420 nan 0.000 0.272 94 P C 0.597 177.850 177.300 -0.078 0.000 1.230 94 P CA -0.105 63.096 63.100 0.168 0.000 0.788 94 P CB 1.146 32.956 31.700 0.185 0.000 0.949 95 V N 1.961 121.561 119.914 -0.523 0.000 2.694 95 V HA -0.033 4.074 4.120 -0.021 0.000 0.306 95 V C 0.237 176.186 176.094 -0.241 0.000 1.054 95 V CA 0.506 62.430 62.300 -0.626 0.000 1.161 95 V CB -0.244 30.990 31.823 -0.982 0.000 0.916 95 V HN 0.538 nan 8.190 nan 0.000 0.490 96 D N 5.517 125.819 120.400 -0.163 0.000 2.443 96 D HA 0.214 4.842 4.640 -0.021 0.000 0.221 96 D C 0.927 177.149 176.300 -0.129 0.000 1.097 96 D CA -0.167 53.803 54.000 -0.051 0.000 0.865 96 D CB 1.104 41.994 40.800 0.150 0.000 1.034 96 D HN 0.588 nan 8.370 nan 0.000 0.511 97 L N 2.954 124.124 121.223 -0.088 0.000 2.456 97 L HA -0.082 4.245 4.340 -0.021 0.000 0.224 97 L C 1.379 178.207 176.870 -0.069 0.000 1.148 97 L CA 0.354 55.140 54.840 -0.089 0.000 0.825 97 L CB -0.228 41.797 42.059 -0.057 0.000 0.937 97 L HN 0.270 nan 8.230 nan 0.000 0.450 98 N N 0.257 118.948 118.700 -0.014 0.000 2.463 98 N HA -0.069 4.659 4.740 -0.021 0.000 0.181 98 N C 0.733 176.207 175.510 -0.059 0.000 1.078 98 N CA 0.192 53.265 53.050 0.039 0.000 0.902 98 N CB -0.078 38.516 38.487 0.178 0.000 0.970 98 N HN 0.568 nan 8.380 nan 0.000 0.451 99 Q N 2.004 121.575 119.800 -0.383 0.000 2.352 99 Q HA 0.243 4.570 4.340 -0.021 0.000 0.260 99 Q C -2.501 173.213 176.000 -0.476 0.000 0.976 99 Q CA -1.451 53.809 55.803 -0.904 0.000 0.881 99 Q CB 0.538 28.334 28.738 -1.569 0.000 1.235 99 Q HN 0.023 nan 8.270 nan 0.000 0.419 100 P HA 0.219 nan 4.420 nan 0.000 0.276 100 P C -0.650 176.507 177.300 -0.238 0.000 1.252 100 P CA -0.348 62.622 63.100 -0.216 0.000 0.802 100 P CB 0.837 32.464 31.700 -0.122 0.000 1.035 101 I N 1.185 121.669 120.570 -0.143 0.000 2.353 101 I HA 0.296 4.453 4.170 -0.021 0.000 0.293 101 I C 0.577 176.606 176.117 -0.146 0.000 0.992 101 I CA -0.733 60.490 61.300 -0.128 0.000 1.268 101 I CB 0.679 38.670 38.000 -0.015 0.000 1.387 101 I HN 0.110 nan 8.210 nan 0.000 0.478 102 I N 6.840 127.297 120.570 -0.188 0.000 2.304 102 I HA 0.179 4.337 4.170 -0.021 0.000 0.291 102 I C -0.531 175.430 176.117 -0.260 0.000 1.018 102 I CA -0.711 60.470 61.300 -0.199 0.000 1.260 102 I CB 0.971 38.867 38.000 -0.173 0.000 1.390 102 I HN 0.277 nan 8.210 nan 0.000 0.475 103 L N 6.815 127.876 121.223 -0.270 0.000 2.367 103 L HA 0.576 4.904 4.340 -0.021 0.000 0.275 103 L C 0.361 177.069 176.870 -0.270 0.000 1.129 103 L CA 0.529 55.169 54.840 -0.332 0.000 0.839 103 L CB 0.701 42.586 42.059 -0.290 0.000 1.133 103 L HN 0.719 nan 8.230 nan 0.000 0.453 104 A N 3.959 126.607 122.820 -0.287 0.000 2.587 104 A HA 0.867 5.175 4.320 -0.021 0.000 0.293 104 A C -1.095 176.404 177.584 -0.142 0.000 1.087 104 A CA -0.792 51.133 52.037 -0.187 0.000 0.692 104 A CB 1.783 20.666 19.000 -0.196 0.000 1.291 104 A HN 0.622 nan 8.150 nan 0.000 0.407 105 K N 0.791 121.189 120.400 -0.003 0.000 2.435 105 K HA 0.752 5.059 4.320 -0.021 0.000 0.251 105 K C -3.132 173.566 176.600 0.163 0.000 0.954 105 K CA -1.930 54.388 56.287 0.051 0.000 0.820 105 K CB 2.644 35.155 32.500 0.020 0.000 1.292 105 K HN 0.382 nan 8.250 nan 0.000 0.436 106 P HA 0.065 nan 4.420 nan 0.000 0.272 106 P C 0.436 177.712 177.300 -0.040 0.000 1.223 106 P CA -0.425 62.653 63.100 -0.037 0.000 0.784 106 P CB 0.788 32.388 31.700 -0.166 0.000 0.923 107 L N 0.333 121.498 121.223 -0.096 0.000 2.478 107 L HA -0.028 4.299 4.340 -0.021 0.000 0.223 107 L C 1.093 177.943 176.870 -0.033 0.000 1.140 107 L CA 1.001 55.808 54.840 -0.055 0.000 0.842 107 L CB -0.509 41.505 42.059 -0.076 0.000 0.953 107 L HN 0.541 nan 8.230 nan 0.000 0.452 108 R N -2.645 117.837 120.500 -0.029 0.000 2.829 108 R HA 0.382 4.709 4.340 -0.021 0.000 0.267 108 R C -0.874 175.455 176.300 0.047 0.000 1.051 108 R CA -0.973 55.132 56.100 0.008 0.000 0.927 108 R CB 0.072 30.374 30.300 0.004 0.000 1.292 108 R HN -0.288 nan 8.270 nan 0.000 0.445 109 Q N 1.011 120.848 119.800 0.062 0.000 2.300 109 Q HA 0.130 4.457 4.340 -0.021 0.000 0.280 109 Q C -0.974 175.119 176.000 0.154 0.000 1.033 109 Q CA 0.677 56.538 55.803 0.096 0.000 0.903 109 Q CB 0.268 29.046 28.738 0.067 0.000 1.195 109 Q HN 0.615 nan 8.270 nan 0.000 0.386 110 H N 3.539 122.638 119.070 0.048 0.000 2.637 110 H HA 0.273 4.816 4.556 -0.021 0.000 0.363 110 H C -0.048 175.323 175.328 0.071 0.000 1.131 110 H CA -0.593 55.495 56.048 0.067 0.000 1.183 110 H CB 1.410 31.232 29.762 0.100 0.000 1.637 110 H HN 0.903 nan 8.280 nan 0.000 0.531 111 N N 1.691 120.247 118.700 -0.239 0.000 2.289 111 N HA -0.092 4.635 4.740 -0.021 0.000 0.184 111 N C 1.019 176.430 175.510 -0.165 0.000 1.016 111 N CA 0.481 53.429 53.050 -0.170 0.000 0.872 111 N CB 0.310 38.719 38.487 -0.130 0.000 0.973 111 N HN 0.357 nan 8.380 nan 0.000 0.433 112 R N 0.887 121.195 120.500 -0.319 0.000 2.356 112 R HA 0.178 4.506 4.340 -0.021 0.000 0.234 112 R C 0.727 177.090 176.300 0.105 0.000 0.929 112 R CA 0.117 56.187 56.100 -0.051 0.000 1.084 112 R CB 0.077 30.386 30.300 0.016 0.000 1.105 112 R HN 0.230 nan 8.270 nan 0.000 0.515 113 G N 1.110 109.983 108.800 0.123 0.000 2.627 113 G HA2 -0.236 3.711 3.960 -0.021 0.000 0.214 113 G HA3 -0.236 3.711 3.960 -0.021 0.000 0.214 113 G C -0.548 174.476 174.900 0.207 0.000 1.331 113 G CA -0.295 44.891 45.100 0.143 0.000 0.891 113 G HN 0.223 nan 8.290 nan 0.000 0.539 114 D N -0.211 120.264 120.400 0.124 0.000 2.501 114 D HA 0.467 5.094 4.640 -0.021 0.000 0.226 114 D C 0.114 176.438 176.300 0.040 0.000 1.198 114 D CA 0.361 54.416 54.000 0.092 0.000 0.830 114 D CB 0.651 41.489 40.800 0.063 0.000 1.014 114 D HN 0.596 nan 8.370 nan 0.000 0.496 115 L N 0.647 121.888 121.223 0.029 0.000 2.562 115 L HA 0.477 4.805 4.340 -0.021 0.000 0.266 115 L C -1.286 175.514 176.870 -0.116 0.000 0.949 115 L CA -0.990 53.806 54.840 -0.074 0.000 0.879 115 L CB 1.726 43.732 42.059 -0.088 0.000 1.278 115 L HN -0.132 nan 8.230 nan 0.000 0.404 116 V N 0.990 120.738 119.914 -0.277 0.000 2.960 116 V HA 0.723 4.831 4.120 -0.021 0.000 0.315 116 V C -1.082 174.653 176.094 -0.599 0.000 1.087 116 V CA -0.496 61.584 62.300 -0.368 0.000 0.982 116 V CB 2.012 33.531 31.823 -0.507 0.000 1.039 116 V HN 0.874 nan 8.190 nan 0.000 0.437 117 H N 2.833 121.541 119.070 -0.603 0.000 2.511 117 H HA 0.788 5.333 4.556 -0.018 0.000 0.328 117 H C -0.644 174.265 175.328 -0.699 0.000 1.044 117 H CA -0.462 55.185 56.048 -0.668 0.000 1.212 117 H CB 1.423 30.597 29.762 -0.979 0.000 1.428 117 H HN 0.697 nan 8.280 nan 0.000 0.483 118 L N 3.690 124.684 121.223 -0.382 0.000 2.365 118 L HA 0.399 4.726 4.340 -0.021 0.000 0.273 118 L C -0.510 176.204 176.870 -0.261 0.000 1.000 118 L CA -0.785 53.875 54.840 -0.299 0.000 0.819 118 L CB 1.947 43.852 42.059 -0.258 0.000 1.284 118 L HN 0.407 nan 8.230 nan 0.000 0.418 119 L N 4.160 125.225 121.223 -0.263 0.000 2.305 119 L HA 0.241 4.569 4.340 -0.021 0.000 0.281 119 L C -1.418 175.263 176.870 -0.314 0.000 1.085 119 L CA -1.608 53.005 54.840 -0.378 0.000 0.813 119 L CB 1.425 43.058 42.059 -0.709 0.000 1.157 119 L HN 0.345 nan 8.230 nan 0.000 0.436 120 P HA -0.219 nan 4.420 nan 0.000 0.217 120 P C 1.306 178.564 177.300 -0.069 0.000 1.148 120 P CA 1.056 64.054 63.100 -0.171 0.000 0.828 120 P CB 0.192 31.767 31.700 -0.208 0.000 0.783 121 Q N -1.813 117.832 119.800 -0.258 0.000 2.226 121 Q HA -0.134 4.194 4.340 -0.021 0.000 0.204 121 Q C 0.768 176.795 176.000 0.044 0.000 0.975 121 Q CA 1.147 56.887 55.803 -0.104 0.000 0.866 121 Q CB -0.199 28.331 28.738 -0.347 0.000 0.915 121 Q HN 0.173 nan 8.270 nan 0.000 0.440 122 F N -0.547 119.267 119.950 -0.226 0.000 2.664 122 F HA 0.191 4.704 4.527 -0.022 0.000 0.303 122 F C 0.357 176.102 175.800 -0.091 0.000 1.092 122 F CA -0.532 57.264 58.000 -0.339 0.000 1.305 122 F CB 0.270 38.984 39.000 -0.476 0.000 1.054 122 F HN -0.139 nan 8.300 nan 0.000 0.565 123 V N -1.184 118.820 119.914 0.150 0.000 2.769 123 V HA 0.909 5.016 4.120 -0.021 0.000 0.312 123 V C -0.493 175.662 176.094 0.102 0.000 1.061 123 V CA -1.377 60.992 62.300 0.115 0.000 0.931 123 V CB 1.663 33.521 31.823 0.058 0.000 1.010 123 V HN -0.126 nan 8.190 nan 0.000 0.433 124 V N 0.280 120.245 119.914 0.086 0.000 2.680 124 V HA 0.826 4.933 4.120 -0.021 0.000 0.309 124 V C -2.721 173.373 176.094 -0.001 0.000 1.052 124 V CA -2.369 59.964 62.300 0.054 0.000 0.908 124 V CB 1.657 33.528 31.823 0.080 0.000 1.001 124 V HN 0.851 nan 8.190 nan 0.000 0.431 125 P HA 0.378 nan 4.420 nan 0.000 0.275 125 P C -0.784 176.322 177.300 -0.324 0.000 1.228 125 P CA -0.168 62.793 63.100 -0.231 0.000 0.786 125 P CB 1.496 32.991 31.700 -0.341 0.000 0.927 126 V N 3.913 123.618 119.914 -0.349 0.000 2.487 126 V HA 0.313 4.421 4.120 -0.021 0.000 0.298 126 V C -0.596 175.334 176.094 -0.273 0.000 1.028 126 V CA -0.514 61.664 62.300 -0.202 0.000 0.860 126 V CB 0.858 32.640 31.823 -0.068 0.000 0.991 126 V HN 0.381 nan 8.190 nan 0.000 0.427 127 Y N 3.366 123.693 120.300 0.046 0.000 2.360 127 Y HA 0.552 5.090 4.550 -0.020 0.000 0.337 127 Y C 0.631 176.554 175.900 0.037 0.000 1.039 127 Y CA -0.356 57.772 58.100 0.047 0.000 1.109 127 Y CB 1.438 39.928 38.460 0.050 0.000 1.201 127 Y HN 0.562 nan 8.280 nan 0.000 0.458 128 N N 0.000 118.805 118.700 0.174 0.000 1.763 128 N HA 0.000 4.728 4.740 -0.021 0.000 0.220 128 N CA 0.000 53.120 53.050 0.117 0.000 0.885 128 N CB 0.000 38.527 38.487 0.067 0.000 1.341 128 N HN 0.000 nan 8.380 nan 0.000 0.667