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 1n0g_1_A DATA FIRST_RESID 22 DATA SEQUENCE FQGHMLLGTF NITLDAKNRI SLPAKLRAFF EGSIVINRGF ENCLEVRKPQ DATA SEQUENCE DFQKYFEQFN SFPSTQKDTR TLKRLIFANA NFVDVDTAGR VLIPNNLIND DATA SEQUENCE AKLDKEIVLI GQFDHLEIWD KKLYEDYLAN SESLETVAER M 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 22 F HA 0.000 nan 4.527 nan 0.000 0.279 22 F C 0.000 175.749 175.800 -0.085 0.000 0.967 22 F CA 0.000 57.948 58.000 -0.087 0.000 1.383 22 F CB 0.000 38.984 39.000 -0.026 0.000 1.145 23 Q N 2.072 121.922 119.800 0.084 0.000 2.231 23 Q HA -0.178 4.162 4.340 0.000 0.000 0.217 23 Q C 1.384 177.403 176.000 0.032 0.000 1.013 23 Q CA 2.457 58.286 55.803 0.045 0.000 0.917 23 Q CB -1.433 27.305 28.738 0.000 0.000 0.968 23 Q HN 0.649 nan 8.270 nan 0.000 0.414 24 G N -1.278 107.523 108.800 0.002 0.000 4.379 24 G HA2 0.325 4.285 3.960 0.000 0.000 0.290 24 G HA3 0.325 4.285 3.960 0.000 0.000 0.290 24 G C -0.022 175.066 174.900 0.313 0.000 1.065 24 G CA -0.303 44.850 45.100 0.087 0.000 0.833 24 G HN 0.523 nan 8.290 nan 0.000 0.512 25 H N -0.413 118.726 119.070 0.114 0.000 3.233 25 H HA 0.316 4.872 4.556 0.000 0.000 0.263 25 H C 0.211 175.565 175.328 0.045 0.000 1.168 25 H CA -0.261 55.946 56.048 0.266 0.000 1.159 25 H CB 0.902 30.750 29.762 0.144 0.000 1.593 25 H HN 0.211 nan 8.280 nan 0.000 0.580 26 M N 2.174 121.725 119.600 -0.082 0.000 2.125 26 M HA 0.261 4.741 4.480 0.000 0.000 0.321 26 M C -1.009 175.008 176.300 -0.473 0.000 0.983 26 M CA -0.517 54.487 55.300 -0.493 0.000 0.934 26 M CB 2.610 34.998 32.600 -0.353 0.000 1.542 26 M HN 0.043 nan 8.290 nan 0.000 0.424 27 L N 5.724 126.551 121.223 -0.661 0.000 2.385 27 L HA 0.425 4.765 4.340 0.000 0.000 0.285 27 L C -0.561 176.206 176.870 -0.173 0.000 1.125 27 L CA 0.077 54.657 54.840 -0.434 0.000 0.890 27 L CB -0.321 41.423 42.059 -0.525 0.000 1.251 27 L HN 0.605 nan 8.230 nan 0.000 0.445 28 L N 2.113 123.312 121.223 -0.040 0.000 2.303 28 L HA 0.900 5.240 4.340 0.000 0.000 0.256 28 L C 0.561 177.481 176.870 0.084 0.000 1.034 28 L CA -0.838 54.022 54.840 0.032 0.000 0.832 28 L CB 2.007 44.081 42.059 0.024 0.000 1.403 28 L HN 0.662 nan 8.230 nan 0.000 0.419 29 G N 0.450 109.246 108.800 -0.008 0.000 2.760 29 G HA2 -0.126 3.834 3.960 0.000 0.000 0.246 29 G HA3 -0.126 3.834 3.960 0.000 0.000 0.246 29 G C -0.716 174.057 174.900 -0.212 0.000 1.359 29 G CA -0.490 44.512 45.100 -0.165 0.000 0.861 29 G HN 0.598 nan 8.290 nan 0.000 0.541 30 T N 0.557 114.833 114.554 -0.464 0.000 2.879 30 T HA 0.641 4.991 4.350 0.000 0.000 0.290 30 T C -0.912 173.442 174.700 -0.576 0.000 0.993 30 T CA -0.172 61.730 62.100 -0.329 0.000 0.975 30 T CB 1.090 69.860 68.868 -0.163 0.000 0.981 30 T HN 0.596 nan 8.240 nan 0.000 0.439 31 F N 2.232 122.159 119.950 -0.038 0.000 2.493 31 F HA 0.440 4.967 4.527 0.000 0.000 0.329 31 F C 0.567 176.355 175.800 -0.019 0.000 1.126 31 F CA -1.115 56.874 58.000 -0.019 0.000 0.937 31 F CB 1.504 40.497 39.000 -0.011 0.000 1.146 31 F HN 0.339 nan 8.300 nan 0.000 0.442 32 N N 5.619 124.403 118.700 0.141 0.000 2.439 32 N HA 0.502 5.242 4.740 0.000 0.000 0.249 32 N C -0.704 174.867 175.510 0.100 0.000 1.003 32 N CA -0.064 53.043 53.050 0.094 0.000 0.942 32 N CB 1.537 40.059 38.487 0.059 0.000 1.115 32 N HN 0.690 nan 8.380 nan 0.000 0.505 33 I N -1.546 119.075 120.570 0.086 0.000 3.239 33 I HA 0.678 4.848 4.170 0.000 0.000 0.314 33 I C -0.122 176.023 176.117 0.046 0.000 1.126 33 I CA -0.870 60.467 61.300 0.062 0.000 0.973 33 I CB 2.319 40.349 38.000 0.050 0.000 1.252 33 I HN 0.188 nan 8.210 nan 0.000 0.463 34 T N 0.520 115.094 114.554 0.033 0.000 2.916 34 T HA 0.472 4.822 4.350 0.000 0.000 0.292 34 T C -0.583 174.127 174.700 0.017 0.000 1.055 34 T CA -0.811 61.306 62.100 0.027 0.000 1.009 34 T CB 1.863 70.747 68.868 0.026 0.000 1.118 34 T HN 0.675 nan 8.240 nan 0.000 0.497 35 L N 3.339 124.571 121.223 0.015 0.000 2.315 35 L HA 0.334 4.674 4.340 0.000 0.000 0.283 35 L C 0.211 177.083 176.870 0.004 0.000 1.089 35 L CA 0.065 54.909 54.840 0.006 0.000 0.833 35 L CB -0.257 41.806 42.059 0.007 0.000 1.170 35 L HN 1.060 nan 8.230 nan 0.000 0.442 36 D N 3.845 124.244 120.400 -0.001 0.000 2.361 36 D HA 0.131 4.771 4.640 0.000 0.000 0.239 36 D C 1.134 177.433 176.300 -0.002 0.000 1.200 36 D CA 0.342 54.341 54.000 -0.001 0.000 0.915 36 D CB 1.163 41.960 40.800 -0.004 0.000 1.170 36 D HN 0.613 nan 8.370 nan 0.000 0.444 37 A N 1.873 124.693 122.820 -0.001 0.000 2.186 37 A HA -0.157 4.163 4.320 0.000 0.000 0.219 37 A C 1.502 179.084 177.584 -0.004 0.000 1.159 37 A CA 1.106 53.143 52.037 -0.001 0.000 0.680 37 A CB -0.454 18.546 19.000 0.000 0.000 0.787 37 A HN 0.616 nan 8.150 nan 0.000 0.467 38 K N -1.058 119.338 120.400 -0.006 0.000 2.455 38 K HA 0.187 4.508 4.320 0.000 0.000 0.206 38 K C -0.229 176.363 176.600 -0.012 0.000 1.027 38 K CA 0.017 56.298 56.287 -0.009 0.000 1.113 38 K CB -0.024 32.470 32.500 -0.010 0.000 0.850 38 K HN 0.587 nan 8.250 nan 0.000 0.503 39 N N 1.495 120.188 118.700 -0.011 0.000 2.776 39 N HA -0.190 4.550 4.740 0.000 0.000 0.250 39 N C -0.760 174.738 175.510 -0.021 0.000 1.112 39 N CA 0.327 53.368 53.050 -0.015 0.000 0.733 39 N CB -0.457 38.020 38.487 -0.017 0.000 1.097 39 N HN 0.215 nan 8.380 nan 0.000 0.558 40 R N 0.079 120.567 120.500 -0.019 0.000 2.596 40 R HA 0.687 5.027 4.340 0.000 0.000 0.267 40 R C -0.524 175.761 176.300 -0.025 0.000 1.026 40 R CA -0.580 55.505 56.100 -0.025 0.000 1.087 40 R CB 1.272 31.558 30.300 -0.023 0.000 1.132 40 R HN 0.042 nan 8.270 nan 0.000 0.531 41 I N -0.240 120.308 120.570 -0.035 0.000 2.608 41 I HA 0.221 4.391 4.170 0.000 0.000 0.295 41 I C -0.903 175.188 176.117 -0.042 0.000 1.049 41 I CA -0.139 61.140 61.300 -0.036 0.000 1.063 41 I CB 2.441 40.413 38.000 -0.047 0.000 1.248 41 I HN 0.455 nan 8.210 nan 0.000 0.424 42 S N 7.142 122.821 115.700 -0.034 0.000 2.423 42 S HA 0.524 4.994 4.470 0.000 0.000 0.317 42 S C -0.213 174.353 174.600 -0.058 0.000 1.065 42 S CA -0.613 57.565 58.200 -0.036 0.000 1.111 42 S CB 0.020 63.208 63.200 -0.019 0.000 0.968 42 S HN 0.412 nan 8.310 nan 0.000 0.474 43 L N 3.972 125.152 121.223 -0.071 0.000 2.514 43 L HA 0.112 4.452 4.340 0.000 0.000 0.280 43 L C -1.722 175.077 176.870 -0.119 0.000 1.223 43 L CA -1.389 53.391 54.840 -0.100 0.000 0.864 43 L CB -0.080 41.948 42.059 -0.052 0.000 1.118 43 L HN 0.353 nan 8.230 nan 0.000 0.494 44 P HA -0.107 nan 4.420 nan 0.000 0.310 44 P C 0.793 178.012 177.300 -0.135 0.000 1.512 44 P CA 0.975 63.909 63.100 -0.277 0.000 0.753 44 P CB 0.142 31.339 31.700 -0.840 0.000 1.608 45 A N 0.450 123.233 122.820 -0.062 0.000 1.265 45 A HA -0.459 3.861 4.320 0.000 0.000 0.291 45 A C 2.061 179.647 177.584 0.002 0.000 1.196 45 A CA 2.654 54.684 52.037 -0.011 0.000 1.094 45 A CB -2.115 16.888 19.000 0.004 0.000 1.471 45 A HN 0.426 nan 8.150 nan 0.000 0.723 46 K N -0.544 119.854 120.400 -0.003 0.000 2.113 46 K HA -0.090 4.231 4.320 0.000 0.000 0.208 46 K C 1.724 178.337 176.600 0.021 0.000 1.047 46 K CA 2.101 58.399 56.287 0.018 0.000 0.928 46 K CB -0.418 32.107 32.500 0.041 0.000 0.716 46 K HN 0.481 nan 8.250 nan 0.000 0.446 47 L N 1.806 123.015 121.223 -0.023 0.000 2.017 47 L HA -0.057 4.283 4.340 0.000 0.000 0.208 47 L C 2.477 179.454 176.870 0.179 0.000 1.073 47 L CA 1.573 56.433 54.840 0.033 0.000 0.745 47 L CB -0.803 41.244 42.059 -0.020 0.000 0.894 47 L HN 0.176 nan 8.230 nan 0.000 0.432 48 R N -0.550 120.048 120.500 0.163 0.000 2.198 48 R HA -0.296 4.044 4.340 0.000 0.000 0.258 48 R C 2.182 178.596 176.300 0.189 0.000 1.173 48 R CA 1.426 57.649 56.100 0.204 0.000 0.991 48 R CB -0.897 29.464 30.300 0.102 0.000 0.879 48 R HN 0.453 nan 8.270 nan 0.000 0.460 49 A N 1.366 124.265 122.820 0.131 0.000 1.842 49 A HA -0.254 4.066 4.320 0.000 0.000 0.217 49 A C 1.955 179.595 177.584 0.094 0.000 1.206 49 A CA 1.618 53.721 52.037 0.110 0.000 0.630 49 A CB -0.953 18.113 19.000 0.110 0.000 0.839 49 A HN 0.365 nan 8.150 nan 0.000 0.447 50 F N -0.289 119.595 119.950 -0.109 0.000 2.082 50 F HA -0.210 4.317 4.527 0.000 0.000 0.298 50 F C 0.577 176.108 175.800 -0.447 0.000 1.091 50 F CA 1.363 59.148 58.000 -0.358 0.000 1.230 50 F CB -0.421 38.180 39.000 -0.666 0.000 0.983 50 F HN 0.148 nan 8.300 nan 0.000 0.485 51 F N 0.121 120.142 119.950 0.119 0.000 2.370 51 F HA 0.264 4.791 4.527 0.000 0.000 0.319 51 F C 1.256 177.046 175.800 -0.016 0.000 1.129 51 F CA -1.038 56.976 58.000 0.024 0.000 1.109 51 F CB 0.176 39.239 39.000 0.106 0.000 1.262 51 F HN -0.194 nan 8.300 nan 0.000 0.534 52 E N 1.081 121.388 120.200 0.177 0.000 3.145 52 E HA 0.218 4.568 4.350 0.000 0.000 0.412 52 E C 1.306 177.969 176.600 0.104 0.000 0.371 52 E CA 0.583 57.036 56.400 0.088 0.000 2.392 52 E CB -0.768 28.965 29.700 0.055 0.000 2.126 52 E HN 0.709 nan 8.360 nan 0.000 0.483 53 G N 0.134 108.978 108.800 0.073 0.000 3.839 53 G HA2 0.233 4.193 3.960 0.000 0.000 0.286 53 G HA3 0.233 4.193 3.960 0.000 0.000 0.286 53 G C -0.276 174.648 174.900 0.041 0.000 1.005 53 G CA 0.271 45.400 45.100 0.049 0.000 0.824 53 G HN 0.271 nan 8.290 nan 0.000 0.489 54 S N -0.316 115.425 115.700 0.068 0.000 2.550 54 S HA 0.802 5.273 4.470 0.000 0.000 0.270 54 S C -0.999 173.660 174.600 0.097 0.000 1.145 54 S CA -0.798 57.445 58.200 0.071 0.000 0.852 54 S CB 2.255 65.505 63.200 0.084 0.000 1.119 54 S HN 0.839 nan 8.310 nan 0.000 0.465 55 I N -1.973 118.634 120.570 0.061 0.000 3.279 55 I HA 0.892 5.063 4.170 0.000 0.000 0.315 55 I C -1.596 174.490 176.117 -0.051 0.000 1.225 55 I CA -1.267 60.042 61.300 0.016 0.000 0.947 55 I CB 1.384 39.279 38.000 -0.176 0.000 1.293 55 I HN 0.484 nan 8.210 nan 0.000 0.468 56 V N 2.578 122.388 119.914 -0.173 0.000 2.444 56 V HA 0.390 4.510 4.120 0.000 0.000 0.294 56 V C 0.557 176.486 176.094 -0.275 0.000 1.022 56 V CA -0.187 61.841 62.300 -0.454 0.000 0.850 56 V CB 1.129 32.376 31.823 -0.959 0.000 0.992 56 V HN 0.894 nan 8.190 nan 0.000 0.426 57 I N 5.162 125.587 120.570 -0.241 0.000 2.368 57 I HA 0.184 4.354 4.170 0.000 0.000 0.238 57 I C 0.914 176.966 176.117 -0.108 0.000 1.076 57 I CA 1.382 62.595 61.300 -0.144 0.000 1.397 57 I CB -0.215 37.710 38.000 -0.125 0.000 1.141 57 I HN 1.153 nan 8.210 nan 0.000 0.430 58 N N 0.865 119.491 118.700 -0.123 0.000 4.303 58 N HA -0.318 4.422 4.740 0.000 0.000 0.329 58 N C -0.135 175.325 175.510 -0.084 0.000 1.822 58 N CA 0.931 53.943 53.050 -0.063 0.000 3.095 58 N CB -0.495 38.042 38.487 0.083 0.000 0.307 58 N HN 0.569 nan 8.380 nan 0.000 0.883 59 R N 1.559 121.985 120.500 -0.123 0.000 2.491 59 R HA 0.467 4.807 4.340 0.000 0.000 0.283 59 R C 0.837 176.984 176.300 -0.255 0.000 1.072 59 R CA 0.323 56.314 56.100 -0.182 0.000 1.048 59 R CB -0.003 30.183 30.300 -0.190 0.000 0.983 59 R HN 0.700 nan 8.270 nan 0.000 0.450 60 G N 2.462 111.094 108.800 -0.280 0.000 2.642 60 G HA2 0.404 4.365 3.960 0.000 0.000 0.291 60 G HA3 0.404 4.365 3.960 0.000 0.000 0.291 60 G C -1.100 173.553 174.900 -0.411 0.000 1.345 60 G CA -0.796 44.106 45.100 -0.331 0.000 1.043 60 G HN 0.436 nan 8.290 nan 0.000 0.528 61 F N -0.698 119.206 119.950 -0.077 0.000 2.379 61 F HA 0.441 4.968 4.527 0.000 0.000 0.332 61 F C 0.820 176.548 175.800 -0.119 0.000 1.096 61 F CA -0.032 57.939 58.000 -0.049 0.000 1.105 61 F CB 1.480 40.501 39.000 0.034 0.000 1.189 61 F HN 0.563 nan 8.300 nan 0.000 0.515 62 E N 1.236 121.519 120.200 0.138 0.000 2.694 62 E HA -0.276 4.074 4.350 0.000 0.000 0.272 62 E C -0.570 175.912 176.600 -0.195 0.000 1.040 62 E CA 0.668 57.104 56.400 0.061 0.000 0.809 62 E CB -1.759 28.052 29.700 0.185 0.000 1.389 62 E HN 0.668 nan 8.360 nan 0.000 0.413 63 N N -2.648 115.929 118.700 -0.205 0.000 2.740 63 N HA -0.273 4.467 4.740 0.000 0.000 0.248 63 N C 0.732 175.934 175.510 -0.512 0.000 1.062 63 N CA 1.217 54.108 53.050 -0.265 0.000 0.704 63 N CB -2.053 36.352 38.487 -0.137 0.000 0.968 63 N HN 0.657 nan 8.380 nan 0.000 0.547 64 C N -2.401 116.498 119.300 -0.668 0.000 3.097 64 C HA 0.542 5.003 4.460 0.000 0.000 0.335 64 C C 0.727 175.417 174.990 -0.499 0.000 1.283 64 C CA -0.361 58.099 59.018 -0.930 0.000 1.778 64 C CB -0.394 26.407 27.740 -1.564 0.000 2.365 64 C HN 0.434 nan 8.230 nan 0.000 0.627 65 L N 1.563 122.594 121.223 -0.322 0.000 2.041 65 L HA -0.104 4.236 4.340 0.000 0.000 0.469 65 L C -0.322 176.471 176.870 -0.128 0.000 1.003 65 L CA 1.074 55.794 54.840 -0.199 0.000 1.241 65 L CB -0.940 41.016 42.059 -0.172 0.000 1.215 65 L HN 0.626 nan 8.230 nan 0.000 0.624 66 E N 1.920 122.083 120.200 -0.063 0.000 2.232 66 E HA 0.852 5.202 4.350 0.000 0.000 0.264 66 E C -0.943 175.684 176.600 0.045 0.000 0.973 66 E CA -1.035 55.392 56.400 0.044 0.000 0.849 66 E CB 2.483 32.197 29.700 0.023 0.000 1.198 66 E HN 0.276 nan 8.360 nan 0.000 0.407 67 V N 2.176 122.160 119.914 0.116 0.000 2.567 67 V HA 0.382 4.502 4.120 0.000 0.000 0.298 67 V C -0.564 175.674 176.094 0.239 0.000 1.047 67 V CA -0.625 61.716 62.300 0.068 0.000 0.880 67 V CB 1.515 33.303 31.823 -0.058 0.000 1.009 67 V HN 0.576 nan 8.190 nan 0.000 0.429 68 R N 2.812 123.471 120.500 0.265 0.000 2.888 68 R HA 0.612 4.952 4.340 0.000 0.000 0.266 68 R C -0.838 175.746 176.300 0.474 0.000 1.020 68 R CA -1.125 55.249 56.100 0.456 0.000 0.963 68 R CB 2.623 33.169 30.300 0.410 0.000 1.197 68 R HN 0.520 nan 8.270 nan 0.000 0.481 69 K N 1.614 122.350 120.400 0.560 0.000 2.326 69 K HA 0.093 4.413 4.320 0.000 0.000 0.275 69 K C -1.841 174.932 176.600 0.288 0.000 1.018 69 K CA -1.440 55.092 56.287 0.409 0.000 0.962 69 K CB 0.662 33.258 32.500 0.159 0.000 0.953 69 K HN 0.204 nan 8.250 nan 0.000 0.475 70 P HA -0.250 nan 4.420 nan 0.000 0.217 70 P C 0.833 178.297 177.300 0.273 0.000 1.158 70 P CA 1.537 64.789 63.100 0.254 0.000 0.887 70 P CB 0.256 32.147 31.700 0.317 0.000 0.792 71 Q N -0.632 119.287 119.800 0.199 0.000 2.061 71 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 71 Q C 1.985 178.104 176.000 0.199 0.000 0.984 71 Q CA 1.711 57.612 55.803 0.165 0.000 0.846 71 Q CB -1.212 27.577 28.738 0.086 0.000 0.902 71 Q HN 0.309 nan 8.270 nan 0.000 0.421 72 D N -0.517 120.011 120.400 0.213 0.000 2.123 72 D HA -0.154 4.486 4.640 0.000 0.000 0.196 72 D C 1.591 178.073 176.300 0.304 0.000 0.992 72 D CA 0.789 54.935 54.000 0.244 0.000 0.833 72 D CB -0.270 40.697 40.800 0.279 0.000 0.954 72 D HN 0.193 nan 8.370 nan 0.000 0.455 73 F N 1.642 121.719 119.950 0.212 0.000 2.171 73 F HA -0.243 4.284 4.527 0.000 0.000 0.300 73 F C 2.476 178.450 175.800 0.289 0.000 1.090 73 F CA 1.449 59.603 58.000 0.258 0.000 1.293 73 F CB -0.167 38.912 39.000 0.132 0.000 1.013 73 F HN -0.156 nan 8.300 nan 0.000 0.486 74 Q N 1.083 121.089 119.800 0.344 0.000 2.077 74 Q HA -0.259 4.081 4.340 0.000 0.000 0.206 74 Q C 2.070 178.183 176.000 0.189 0.000 0.989 74 Q CA 2.335 58.283 55.803 0.242 0.000 0.853 74 Q CB -0.392 28.474 28.738 0.213 0.000 0.907 74 Q HN 0.436 nan 8.270 nan 0.000 0.418 75 K N -1.164 119.341 120.400 0.175 0.000 2.057 75 K HA -0.160 4.161 4.320 0.000 0.000 0.206 75 K C 2.105 178.787 176.600 0.136 0.000 1.050 75 K CA 1.144 57.513 56.287 0.136 0.000 0.935 75 K CB -0.433 32.145 32.500 0.130 0.000 0.715 75 K HN 0.269 nan 8.250 nan 0.000 0.439 76 Y N 0.924 121.237 120.300 0.021 0.000 2.181 76 Y HA -0.310 4.240 4.550 0.000 0.000 0.284 76 Y C 1.904 177.869 175.900 0.108 0.000 1.179 76 Y CA 1.428 59.532 58.100 0.008 0.000 1.179 76 Y CB -0.556 37.883 38.460 -0.035 0.000 0.973 76 Y HN 0.075 nan 8.280 nan 0.000 0.519 77 F N 1.271 121.154 119.950 -0.112 0.000 2.171 77 F HA -0.151 4.376 4.527 0.000 0.000 0.300 77 F C 2.072 177.883 175.800 0.019 0.000 1.090 77 F CA 1.899 59.882 58.000 -0.029 0.000 1.293 77 F CB -0.383 38.456 39.000 -0.269 0.000 1.013 77 F HN 0.044 nan 8.300 nan 0.000 0.486 78 E N 0.655 120.737 120.200 -0.197 0.000 2.070 78 E HA -0.307 4.043 4.350 0.000 0.000 0.197 78 E C 2.070 178.410 176.600 -0.434 0.000 1.004 78 E CA 1.819 58.038 56.400 -0.301 0.000 0.805 78 E CB -1.005 28.624 29.700 -0.119 0.000 0.744 78 E HN 0.628 nan 8.360 nan 0.000 0.451 79 Q N -0.592 118.943 119.800 -0.443 0.000 2.325 79 Q HA -0.164 4.176 4.340 0.000 0.000 0.211 79 Q C 1.941 177.336 176.000 -1.008 0.000 0.988 79 Q CA 1.226 56.629 55.803 -0.666 0.000 0.887 79 Q CB -0.281 28.064 28.738 -0.654 0.000 0.915 79 Q HN 0.267 nan 8.270 nan 0.000 0.440 80 F N 0.496 120.084 119.950 -0.603 0.000 2.219 80 F HA -0.028 4.500 4.527 0.000 0.000 0.294 80 F C 2.032 177.591 175.800 -0.401 0.000 1.086 80 F CA 0.464 58.231 58.000 -0.389 0.000 1.330 80 F CB -0.321 38.578 39.000 -0.169 0.000 1.047 80 F HN 0.033 nan 8.300 nan 0.000 0.495 81 N N -0.024 118.425 118.700 -0.418 0.000 2.192 81 N HA -0.216 4.524 4.740 0.000 0.000 0.188 81 N C 2.125 177.517 175.510 -0.197 0.000 1.013 81 N CA 1.429 54.318 53.050 -0.267 0.000 0.863 81 N CB -0.674 37.642 38.487 -0.285 0.000 0.990 81 N HN 0.235 nan 8.380 nan 0.000 0.430 82 S N 0.199 115.688 115.700 -0.352 0.000 2.359 82 S HA -0.117 4.353 4.470 0.000 0.000 0.223 82 S C 0.376 174.831 174.600 -0.242 0.000 1.039 82 S CA 0.657 58.634 58.200 -0.372 0.000 1.042 82 S CB -0.309 62.520 63.200 -0.618 0.000 0.915 82 S HN 0.133 nan 8.310 nan 0.000 0.439 83 F N 2.786 122.700 119.950 -0.060 0.000 2.572 83 F HA 0.313 4.840 4.527 0.000 0.000 0.370 83 F C -0.764 175.041 175.800 0.009 0.000 1.103 83 F CA -2.266 55.728 58.000 -0.010 0.000 1.286 83 F CB -0.957 38.070 39.000 0.046 0.000 1.105 83 F HN 0.151 nan 8.300 nan 0.000 0.583 84 P HA -0.366 nan 4.420 nan 0.000 0.247 84 P C 1.094 178.458 177.300 0.107 0.000 0.823 84 P CA 3.170 66.341 63.100 0.117 0.000 1.117 84 P CB 0.075 31.835 31.700 0.100 0.000 0.754 85 S N -6.210 109.551 115.700 0.102 0.000 1.598 85 S HA -0.110 4.360 4.470 0.000 0.000 0.245 85 S C 1.244 175.884 174.600 0.067 0.000 0.755 85 S CA 0.983 59.239 58.200 0.092 0.000 0.994 85 S CB -2.360 60.889 63.200 0.082 0.000 1.015 85 S HN 0.478 nan 8.310 nan 0.000 0.508 86 T N 0.289 114.877 114.554 0.056 0.000 3.100 86 T HA 0.285 4.635 4.350 0.000 0.000 0.253 86 T C 0.493 175.215 174.700 0.037 0.000 1.118 86 T CA 0.245 62.370 62.100 0.041 0.000 1.058 86 T CB -0.075 68.814 68.868 0.035 0.000 0.953 86 T HN 0.292 nan 8.240 nan 0.000 0.515 87 Q N 1.782 121.607 119.800 0.043 0.000 2.294 87 Q HA 0.284 4.624 4.340 0.000 0.000 0.257 87 Q C 1.137 177.153 176.000 0.027 0.000 0.955 87 Q CA -0.138 55.684 55.803 0.031 0.000 0.936 87 Q CB 1.873 30.630 28.738 0.031 0.000 1.188 87 Q HN 0.481 nan 8.270 nan 0.000 0.420 88 K N 3.001 123.412 120.400 0.018 0.000 2.074 88 K HA -0.246 4.075 4.320 0.000 0.000 0.209 88 K C 0.404 177.010 176.600 0.010 0.000 1.048 88 K CA 1.869 58.165 56.287 0.015 0.000 0.926 88 K CB 0.319 32.825 32.500 0.010 0.000 0.713 88 K HN 0.455 nan 8.250 nan 0.000 0.444 89 D N 0.093 120.494 120.400 0.001 0.000 2.104 89 D HA -0.138 4.502 4.640 0.000 0.000 0.194 89 D C 1.866 178.159 176.300 -0.012 0.000 0.994 89 D CA 1.818 55.811 54.000 -0.012 0.000 0.830 89 D CB -0.691 40.093 40.800 -0.028 0.000 0.959 89 D HN 0.298 nan 8.370 nan 0.000 0.452 90 T N 1.075 115.630 114.554 0.001 0.000 2.665 90 T HA -0.183 4.167 4.350 0.000 0.000 0.268 90 T C 1.968 176.695 174.700 0.044 0.000 1.035 90 T CA 1.236 63.357 62.100 0.035 0.000 1.151 90 T CB -0.150 68.777 68.868 0.099 0.000 0.862 90 T HN 0.195 nan 8.240 nan 0.000 0.438 91 R N 0.471 120.996 120.500 0.042 0.000 2.096 91 R HA -0.065 4.275 4.340 0.000 0.000 0.235 91 R C 2.736 179.042 176.300 0.011 0.000 1.127 91 R CA 1.580 57.705 56.100 0.040 0.000 0.968 91 R CB -0.720 29.603 30.300 0.039 0.000 0.861 91 R HN 0.361 nan 8.270 nan 0.000 0.440 92 T N 1.713 116.265 114.554 -0.003 0.000 2.777 92 T HA -0.085 4.265 4.350 0.000 0.000 0.266 92 T C 1.920 176.588 174.700 -0.054 0.000 1.040 92 T CA 0.829 62.917 62.100 -0.020 0.000 1.141 92 T CB -0.129 68.731 68.868 -0.014 0.000 0.868 92 T HN 0.112 nan 8.240 nan 0.000 0.444 93 L N 0.617 121.803 121.223 -0.061 0.000 1.955 93 L HA -0.168 4.172 4.340 0.000 0.000 0.213 93 L C 2.713 179.419 176.870 -0.273 0.000 1.072 93 L CA 1.662 56.428 54.840 -0.123 0.000 0.755 93 L CB -0.348 41.670 42.059 -0.067 0.000 0.888 93 L HN 0.197 nan 8.230 nan 0.000 0.432 94 K N -0.604 119.657 120.400 -0.231 0.000 2.089 94 K HA -0.257 4.063 4.320 0.000 0.000 0.210 94 K C 2.167 178.685 176.600 -0.136 0.000 1.048 94 K CA 1.747 57.903 56.287 -0.218 0.000 0.926 94 K CB -0.197 32.386 32.500 0.139 0.000 0.714 94 K HN 0.305 nan 8.250 nan 0.000 0.448 95 R N 0.553 121.015 120.500 -0.064 0.000 2.062 95 R HA -0.010 4.330 4.340 0.000 0.000 0.229 95 R C 2.373 178.619 176.300 -0.090 0.000 1.128 95 R CA 0.973 57.054 56.100 -0.032 0.000 0.960 95 R CB -0.289 30.005 30.300 -0.010 0.000 0.855 95 R HN 0.131 nan 8.270 nan 0.000 0.432 96 L N 0.317 121.460 121.223 -0.133 0.000 2.191 96 L HA -0.154 4.186 4.340 0.000 0.000 0.212 96 L C 2.112 178.853 176.870 -0.214 0.000 1.103 96 L CA 1.167 55.919 54.840 -0.147 0.000 0.769 96 L CB -0.264 41.714 42.059 -0.136 0.000 0.908 96 L HN 0.222 nan 8.230 nan 0.000 0.438 97 I N -1.765 118.593 120.570 -0.353 0.000 2.522 97 I HA -0.131 4.039 4.170 0.000 0.000 0.240 97 I C 2.102 178.046 176.117 -0.288 0.000 1.078 97 I CA 0.653 61.688 61.300 -0.441 0.000 1.422 97 I CB -0.236 37.294 38.000 -0.782 0.000 1.188 97 I HN -0.015 nan 8.210 nan 0.000 0.442 98 F N 1.482 121.411 119.950 -0.034 0.000 2.293 98 F HA -0.056 4.471 4.527 0.000 0.000 0.300 98 F C 2.464 178.249 175.800 -0.024 0.000 1.086 98 F CA 0.772 58.778 58.000 0.011 0.000 1.375 98 F CB -1.152 37.845 39.000 -0.004 0.000 1.045 98 F HN 0.012 nan 8.300 nan 0.000 0.516 99 A N -0.482 122.398 122.820 0.099 0.000 2.235 99 A HA 0.002 4.322 4.320 0.000 0.000 0.208 99 A C 1.570 179.159 177.584 0.009 0.000 1.172 99 A CA 0.841 52.907 52.037 0.048 0.000 0.786 99 A CB -0.525 18.487 19.000 0.020 0.000 0.804 99 A HN 0.296 nan 8.150 nan 0.000 0.479 100 N N -0.468 118.227 118.700 -0.007 0.000 2.171 100 N HA 0.236 4.976 4.740 0.000 0.000 0.212 100 N C 0.342 175.822 175.510 -0.049 0.000 1.184 100 N CA 0.556 53.582 53.050 -0.040 0.000 0.888 100 N CB 0.445 38.888 38.487 -0.073 0.000 1.038 100 N HN 0.373 nan 8.380 nan 0.000 0.517 101 A N 0.717 123.521 122.820 -0.027 0.000 2.351 101 A HA 0.434 4.754 4.320 0.000 0.000 0.257 101 A C 0.600 178.083 177.584 -0.168 0.000 1.087 101 A CA 0.005 51.966 52.037 -0.126 0.000 0.798 101 A CB 0.379 19.292 19.000 -0.145 0.000 1.033 101 A HN 0.189 nan 8.150 nan 0.000 0.488 102 N N -1.112 117.449 118.700 -0.232 0.000 2.272 102 N HA 0.291 5.031 4.740 0.000 0.000 0.228 102 N C -1.268 174.237 175.510 -0.008 0.000 1.206 102 N CA 0.106 53.088 53.050 -0.114 0.000 0.855 102 N CB 0.303 38.752 38.487 -0.063 0.000 1.248 102 N HN 0.501 nan 8.380 nan 0.000 0.476 103 F N 0.267 120.115 119.950 -0.170 0.000 2.137 103 F HA -0.176 4.351 4.527 0.000 0.000 0.491 103 F C -1.103 174.634 175.800 -0.104 0.000 1.255 103 F CA -0.437 57.478 58.000 -0.141 0.000 1.583 103 F CB -1.016 37.913 39.000 -0.119 0.000 2.521 103 F HN -0.287 nan 8.300 nan 0.000 0.727 104 V N 3.879 123.854 119.914 0.102 0.000 2.841 104 V HA 0.488 4.608 4.120 0.000 0.000 0.310 104 V C -0.320 175.785 176.094 0.019 0.000 1.090 104 V CA -1.142 61.175 62.300 0.028 0.000 0.930 104 V CB 2.354 34.158 31.823 -0.031 0.000 1.014 104 V HN 0.488 nan 8.190 nan 0.000 0.425 105 D N 2.066 122.467 120.400 0.002 0.000 2.256 105 D HA 0.397 5.037 4.640 0.000 0.000 0.250 105 D C -0.307 175.981 176.300 -0.020 0.000 1.093 105 D CA -0.049 53.948 54.000 -0.004 0.000 0.882 105 D CB 2.251 43.045 40.800 -0.010 0.000 1.185 105 D HN 0.274 nan 8.370 nan 0.000 0.437 106 V N 3.190 123.093 119.914 -0.019 0.000 2.488 106 V HA 0.058 4.178 4.120 0.000 0.000 0.277 106 V C 0.591 176.678 176.094 -0.013 0.000 1.046 106 V CA -0.756 61.527 62.300 -0.029 0.000 0.986 106 V CB 0.991 32.801 31.823 -0.022 0.000 0.989 106 V HN 0.524 nan 8.190 nan 0.000 0.475 107 D N 3.077 123.467 120.400 -0.017 0.000 2.393 107 D HA 0.058 4.698 4.640 0.000 0.000 0.246 107 D C 1.484 177.782 176.300 -0.004 0.000 1.275 107 D CA 0.249 54.243 54.000 -0.010 0.000 0.979 107 D CB 0.371 41.163 40.800 -0.013 0.000 1.101 107 D HN 0.561 nan 8.370 nan 0.000 0.505 108 T N -2.333 112.220 114.554 -0.002 0.000 2.653 108 T HA -0.228 4.122 4.350 0.000 0.000 0.268 108 T C 1.828 176.529 174.700 0.003 0.000 1.035 108 T CA 1.670 63.771 62.100 0.001 0.000 1.154 108 T CB -0.958 67.910 68.868 0.000 0.000 0.862 108 T HN 0.592 nan 8.240 nan 0.000 0.441 109 A N 1.014 123.834 122.820 -0.001 0.000 2.252 109 A HA 0.528 4.848 4.320 0.000 0.000 0.207 109 A C 1.987 179.570 177.584 -0.001 0.000 1.194 109 A CA 0.688 52.725 52.037 -0.000 0.000 0.809 109 A CB -1.322 17.676 19.000 -0.003 0.000 0.814 109 A HN 1.530 nan 8.150 nan 0.000 0.482 110 G N -0.812 107.987 108.800 -0.001 0.000 2.147 110 G HA2 -0.261 3.699 3.960 0.000 0.000 0.244 110 G HA3 -0.261 3.699 3.960 0.000 0.000 0.244 110 G C 0.178 175.065 174.900 -0.022 0.000 1.005 110 G CA 0.411 45.510 45.100 -0.001 0.000 0.713 110 G HN 0.667 nan 8.290 nan 0.000 0.515 111 R N -1.289 119.196 120.500 -0.025 0.000 2.573 111 R HA 0.749 5.090 4.340 0.000 0.000 0.272 111 R C -0.139 176.132 176.300 -0.048 0.000 1.009 111 R CA -0.655 55.424 56.100 -0.036 0.000 1.059 111 R CB 1.877 32.161 30.300 -0.026 0.000 1.112 111 R HN 0.136 nan 8.270 nan 0.000 0.517 112 V N 2.659 122.537 119.914 -0.060 0.000 2.577 112 V HA 0.241 4.361 4.120 0.000 0.000 0.303 112 V C -1.152 174.908 176.094 -0.057 0.000 1.042 112 V CA -0.899 61.358 62.300 -0.071 0.000 0.872 112 V CB 1.817 33.573 31.823 -0.112 0.000 0.998 112 V HN 0.472 nan 8.190 nan 0.000 0.423 113 L N 7.044 128.239 121.223 -0.046 0.000 2.315 113 L HA 0.497 4.837 4.340 0.000 0.000 0.283 113 L C -0.229 176.615 176.870 -0.045 0.000 1.089 113 L CA 0.601 55.418 54.840 -0.038 0.000 0.833 113 L CB 0.306 42.347 42.059 -0.030 0.000 1.170 113 L HN 0.510 nan 8.230 nan 0.000 0.442 114 I N 7.975 128.518 120.570 -0.045 0.000 2.371 114 I HA 0.278 4.448 4.170 0.000 0.000 0.290 114 I C -1.815 174.276 176.117 -0.042 0.000 1.028 114 I CA -1.825 59.445 61.300 -0.050 0.000 1.345 114 I CB 0.852 38.821 38.000 -0.051 0.000 1.407 114 I HN 0.534 nan 8.210 nan 0.000 0.501 115 P HA 0.018 nan 4.420 nan 0.000 0.268 115 P C 0.226 177.504 177.300 -0.037 0.000 1.208 115 P CA -0.155 62.923 63.100 -0.038 0.000 0.777 115 P CB 0.441 32.116 31.700 -0.041 0.000 0.875 116 N N 2.978 121.660 118.700 -0.030 0.000 2.025 116 N HA -0.221 4.519 4.740 0.000 0.000 0.194 116 N C 1.229 176.720 175.510 -0.031 0.000 1.044 116 N CA 2.112 55.146 53.050 -0.027 0.000 0.851 116 N CB -1.401 37.074 38.487 -0.021 0.000 1.036 116 N HN 0.578 nan 8.380 nan 0.000 0.422 117 N N 1.267 119.948 118.700 -0.032 0.000 2.061 117 N HA -0.166 4.574 4.740 0.000 0.000 0.193 117 N C 1.647 177.128 175.510 -0.047 0.000 1.030 117 N CA 1.125 54.154 53.050 -0.037 0.000 0.856 117 N CB -0.493 37.973 38.487 -0.036 0.000 1.023 117 N HN 0.002 nan 8.380 nan 0.000 0.424 118 L N 0.508 121.698 121.223 -0.055 0.000 2.083 118 L HA -0.023 4.317 4.340 0.000 0.000 0.209 118 L C 2.301 179.132 176.870 -0.066 0.000 1.083 118 L CA 1.030 55.828 54.840 -0.070 0.000 0.752 118 L CB -0.737 41.277 42.059 -0.076 0.000 0.899 118 L HN 0.360 nan 8.230 nan 0.000 0.433 119 I N -0.212 120.327 120.570 -0.051 0.000 2.127 119 I HA -0.318 3.852 4.170 0.000 0.000 0.241 119 I C 2.198 178.292 176.117 -0.037 0.000 1.075 119 I CA 1.362 62.637 61.300 -0.041 0.000 1.334 119 I CB -1.016 36.967 38.000 -0.030 0.000 1.040 119 I HN 0.406 nan 8.210 nan 0.000 0.405 120 N N 1.109 119.789 118.700 -0.033 0.000 2.069 120 N HA -0.203 4.537 4.740 0.000 0.000 0.191 120 N C 1.427 176.916 175.510 -0.035 0.000 1.031 120 N CA 1.676 54.710 53.050 -0.027 0.000 0.852 120 N CB -0.520 37.953 38.487 -0.023 0.000 1.018 120 N HN 0.364 nan 8.380 nan 0.000 0.423 121 D N 0.936 121.306 120.400 -0.050 0.000 2.133 121 D HA -0.092 4.548 4.640 0.000 0.000 0.195 121 D C 1.372 177.625 176.300 -0.078 0.000 0.997 121 D CA 1.255 55.217 54.000 -0.064 0.000 0.840 121 D CB -0.245 40.506 40.800 -0.082 0.000 0.947 121 D HN 0.304 nan 8.370 nan 0.000 0.452 122 A N -0.091 122.676 122.820 -0.089 0.000 2.337 122 A HA 0.044 4.364 4.320 0.000 0.000 0.227 122 A C 0.240 177.792 177.584 -0.054 0.000 1.259 122 A CA -0.046 51.924 52.037 -0.111 0.000 0.870 122 A CB -0.100 18.812 19.000 -0.147 0.000 0.927 122 A HN -0.036 nan 8.150 nan 0.000 0.497 123 K N -1.092 119.291 120.400 -0.027 0.000 3.012 123 K HA -0.183 4.137 4.320 0.000 0.000 0.259 123 K C -0.605 176.004 176.600 0.014 0.000 0.989 123 K CA 0.378 56.667 56.287 0.003 0.000 0.728 123 K CB -2.268 30.248 32.500 0.026 0.000 1.260 123 K HN 0.357 nan 8.250 nan 0.000 0.480 124 L N 1.215 122.437 121.223 -0.001 0.000 2.433 124 L HA 0.062 4.402 4.340 0.000 0.000 0.275 124 L C 1.541 178.419 176.870 0.013 0.000 1.128 124 L CA 0.763 55.608 54.840 0.008 0.000 0.875 124 L CB 0.622 42.676 42.059 -0.009 0.000 1.171 124 L HN 0.207 nan 8.230 nan 0.000 0.463 125 D N 2.684 123.100 120.400 0.026 0.000 2.931 125 D HA 0.203 4.843 4.640 0.000 0.000 0.241 125 D C -0.227 176.086 176.300 0.023 0.000 1.494 125 D CA 0.239 54.253 54.000 0.023 0.000 1.260 125 D CB 0.646 41.464 40.800 0.030 0.000 0.953 125 D HN 0.327 nan 8.370 nan 0.000 0.240 126 K N 0.033 120.451 120.400 0.030 0.000 2.513 126 K HA 0.379 4.699 4.320 0.000 0.000 0.251 126 K C -1.669 174.954 176.600 0.039 0.000 0.939 126 K CA -0.427 55.877 56.287 0.029 0.000 0.793 126 K CB 1.286 33.801 32.500 0.024 0.000 1.241 126 K HN 0.242 nan 8.250 nan 0.000 0.431 127 E N 3.454 123.678 120.200 0.040 0.000 7.441 127 E HA -0.110 4.240 4.350 0.000 0.000 0.202 127 E C -0.978 175.660 176.600 0.064 0.000 0.906 127 E CA 0.145 56.575 56.400 0.051 0.000 1.664 127 E CB -0.119 29.614 29.700 0.055 0.000 0.899 127 E HN 0.383 nan 8.360 nan 0.000 0.266 128 I N 2.370 122.976 120.570 0.060 0.000 2.750 128 I HA 0.569 4.739 4.170 0.000 0.000 0.308 128 I C 0.510 176.670 176.117 0.071 0.000 1.016 128 I CA -0.908 60.434 61.300 0.069 0.000 1.098 128 I CB 1.864 39.892 38.000 0.047 0.000 1.279 128 I HN 0.184 nan 8.210 nan 0.000 0.454 129 V N 5.008 124.963 119.914 0.069 0.000 2.483 129 V HA 0.416 4.536 4.120 0.000 0.000 0.297 129 V C -0.507 175.586 176.094 -0.001 0.000 1.027 129 V CA -0.576 61.721 62.300 -0.006 0.000 0.855 129 V CB 2.093 33.820 31.823 -0.161 0.000 0.995 129 V HN 0.349 nan 8.190 nan 0.000 0.424 130 L N 6.319 127.576 121.223 0.056 0.000 2.317 130 L HA 0.700 5.040 4.340 0.000 0.000 0.281 130 L C -0.234 176.705 176.870 0.116 0.000 1.024 130 L CA -0.170 54.733 54.840 0.106 0.000 0.810 130 L CB 1.618 43.760 42.059 0.138 0.000 1.240 130 L HN 0.659 nan 8.230 nan 0.000 0.427 131 I N -1.186 119.429 120.570 0.075 0.000 2.730 131 I HA 0.872 5.043 4.170 0.000 0.000 0.298 131 I C 0.221 176.377 176.117 0.064 0.000 1.089 131 I CA -0.839 60.489 61.300 0.047 0.000 1.041 131 I CB 2.175 40.143 38.000 -0.054 0.000 1.235 131 I HN 0.567 nan 8.210 nan 0.000 0.423 132 G N 3.338 112.180 108.800 0.069 0.000 2.372 132 G HA2 0.443 4.403 3.960 0.000 0.000 0.283 132 G HA3 0.443 4.403 3.960 0.000 0.000 0.283 132 G C -0.225 174.647 174.900 -0.045 0.000 1.177 132 G CA -0.259 44.841 45.100 -0.001 0.000 0.842 132 G HN 0.642 nan 8.290 nan 0.000 0.503 133 Q N 2.331 122.037 119.800 -0.157 0.000 2.158 133 Q HA 0.187 4.527 4.340 0.000 0.000 0.306 133 Q C 0.594 176.619 176.000 0.042 0.000 0.878 133 Q CA -0.917 54.800 55.803 -0.145 0.000 1.136 133 Q CB -0.084 28.319 28.738 -0.558 0.000 1.253 133 Q HN 0.746 nan 8.270 nan 0.000 0.441 134 F N 0.716 120.596 119.950 -0.116 0.000 2.557 134 F HA -0.549 3.979 4.527 0.000 0.000 0.706 134 F C 1.429 177.197 175.800 -0.054 0.000 0.487 134 F CA 2.619 60.578 58.000 -0.068 0.000 0.710 134 F CB -0.571 38.433 39.000 0.008 0.000 1.594 134 F HN 0.265 nan 8.300 nan 0.000 0.267 135 D N -0.457 120.180 120.400 0.394 0.000 2.078 135 D HA -0.111 4.529 4.640 0.000 0.000 0.193 135 D C 0.958 177.443 176.300 0.308 0.000 0.990 135 D CA 2.018 56.247 54.000 0.382 0.000 0.827 135 D CB -0.446 40.607 40.800 0.422 0.000 0.975 135 D HN 0.666 nan 8.370 nan 0.000 0.451 136 H N -1.364 117.778 119.070 0.120 0.000 2.960 136 H HA 0.604 5.160 4.556 0.000 0.000 0.302 136 H C -0.963 174.421 175.328 0.094 0.000 1.515 136 H CA -0.873 55.251 56.048 0.126 0.000 1.431 136 H CB 0.821 30.633 29.762 0.083 0.000 1.890 136 H HN -0.058 nan 8.280 nan 0.000 0.762 137 L N 0.469 121.747 121.223 0.093 0.000 2.386 137 L HA 0.326 4.666 4.340 0.000 0.000 0.271 137 L C -0.503 176.415 176.870 0.079 0.000 0.993 137 L CA -0.299 54.552 54.840 0.019 0.000 0.819 137 L CB 2.012 44.135 42.059 0.107 0.000 1.294 137 L HN 0.710 nan 8.230 nan 0.000 0.414 138 E N 4.304 124.547 120.200 0.070 0.000 2.195 138 E HA 0.514 4.864 4.350 0.000 0.000 0.271 138 E C -1.073 175.589 176.600 0.104 0.000 0.923 138 E CA -0.588 55.882 56.400 0.116 0.000 0.790 138 E CB 2.482 32.339 29.700 0.263 0.000 1.155 138 E HN 0.406 nan 8.360 nan 0.000 0.402 139 I N 2.702 123.256 120.570 -0.027 0.000 2.330 139 I HA 0.308 4.478 4.170 0.000 0.000 0.289 139 I C -0.907 175.161 176.117 -0.080 0.000 1.001 139 I CA -0.545 60.746 61.300 -0.013 0.000 1.193 139 I CB 0.610 38.576 38.000 -0.057 0.000 1.345 139 I HN 0.362 nan 8.210 nan 0.000 0.461 140 W N 4.114 125.353 121.300 -0.102 0.000 2.706 140 W HA 0.317 4.977 4.660 0.000 0.000 0.346 140 W C -0.142 176.368 176.519 -0.015 0.000 1.071 140 W CA -0.543 56.764 57.345 -0.063 0.000 1.206 140 W CB 1.069 30.455 29.460 -0.123 0.000 1.413 140 W HN 0.368 nan 8.180 nan 0.000 0.542 141 D N 1.874 122.455 120.400 0.303 0.000 2.348 141 D HA 0.054 4.694 4.640 0.000 0.000 0.253 141 D C 1.360 177.825 176.300 0.275 0.000 1.161 141 D CA 0.110 54.235 54.000 0.209 0.000 0.876 141 D CB 1.185 42.082 40.800 0.162 0.000 1.160 141 D HN 0.424 nan 8.370 nan 0.000 0.459 142 K N 3.329 123.847 120.400 0.196 0.000 2.077 142 K HA -0.348 3.972 4.320 0.000 0.000 0.213 142 K C 1.610 178.337 176.600 0.212 0.000 1.051 142 K CA 1.810 58.215 56.287 0.196 0.000 0.929 142 K CB 0.018 32.594 32.500 0.128 0.000 0.715 142 K HN 0.312 nan 8.250 nan 0.000 0.451 143 K N 0.949 121.451 120.400 0.170 0.000 1.973 143 K HA -0.088 4.232 4.320 0.000 0.000 0.212 143 K C 1.995 178.707 176.600 0.187 0.000 1.047 143 K CA 1.770 58.143 56.287 0.143 0.000 0.937 143 K CB -0.614 31.952 32.500 0.110 0.000 0.721 143 K HN 0.242 nan 8.250 nan 0.000 0.440 144 L N 0.053 121.423 121.223 0.245 0.000 2.137 144 L HA -0.257 4.083 4.340 0.000 0.000 0.213 144 L C 2.437 179.568 176.870 0.436 0.000 1.085 144 L CA 1.724 56.763 54.840 0.332 0.000 0.760 144 L CB -0.577 41.703 42.059 0.368 0.000 0.893 144 L HN 0.332 nan 8.230 nan 0.000 0.434 145 Y N 0.755 121.211 120.300 0.261 0.000 2.184 145 Y HA -0.204 4.346 4.550 0.000 0.000 0.290 145 Y C 2.488 178.337 175.900 -0.086 0.000 1.129 145 Y CA 1.563 59.595 58.100 -0.113 0.000 1.144 145 Y CB -0.181 38.150 38.460 -0.215 0.000 0.995 145 Y HN 0.138 nan 8.280 nan 0.000 0.513 146 E N -0.068 120.097 120.200 -0.059 0.000 2.085 146 E HA -0.224 4.126 4.350 0.000 0.000 0.194 146 E C 1.714 178.237 176.600 -0.129 0.000 0.994 146 E CA 1.478 57.789 56.400 -0.149 0.000 0.801 146 E CB -0.073 29.617 29.700 -0.015 0.000 0.743 146 E HN 0.525 nan 8.360 nan 0.000 0.453 147 D N -0.146 120.245 120.400 -0.015 0.000 2.078 147 D HA -0.196 4.444 4.640 0.000 0.000 0.193 147 D C 1.716 178.002 176.300 -0.024 0.000 0.990 147 D CA 0.985 54.988 54.000 0.006 0.000 0.827 147 D CB -0.683 40.165 40.800 0.080 0.000 0.975 147 D HN 0.203 nan 8.370 nan 0.000 0.451 148 Y N 1.256 121.498 120.300 -0.096 0.000 2.096 148 Y HA -0.279 4.271 4.550 0.000 0.000 0.278 148 Y C 2.068 177.837 175.900 -0.219 0.000 1.192 148 Y CA 1.382 59.415 58.100 -0.111 0.000 1.143 148 Y CB -0.424 37.945 38.460 -0.153 0.000 0.963 148 Y HN -0.087 nan 8.280 nan 0.000 0.505 149 L N 0.279 121.269 121.223 -0.388 0.000 2.131 149 L HA -0.140 4.200 4.340 0.000 0.000 0.210 149 L C 2.704 179.379 176.870 -0.325 0.000 1.092 149 L CA 1.776 56.348 54.840 -0.446 0.000 0.759 149 L CB -1.771 40.001 42.059 -0.478 0.000 0.903 149 L HN 0.424 nan 8.230 nan 0.000 0.435 150 A N -0.712 121.967 122.820 -0.235 0.000 1.865 150 A HA -0.181 4.139 4.320 0.000 0.000 0.217 150 A C 1.914 179.400 177.584 -0.164 0.000 1.191 150 A CA 1.594 53.535 52.037 -0.159 0.000 0.623 150 A CB -0.530 18.409 19.000 -0.102 0.000 0.826 150 A HN 0.489 nan 8.150 nan 0.000 0.444 151 N N -0.456 118.134 118.700 -0.182 0.000 2.216 151 N HA 0.139 4.879 4.740 0.000 0.000 0.261 151 N C -0.018 175.346 175.510 -0.243 0.000 1.300 151 N CA 0.975 53.924 53.050 -0.167 0.000 0.938 151 N CB -0.281 38.127 38.487 -0.133 0.000 1.042 151 N HN 0.347 nan 8.380 nan 0.000 0.438 152 S N -0.035 115.512 115.700 -0.255 0.000 3.098 152 S HA -0.142 4.328 4.470 0.000 0.000 0.854 152 S C -0.525 173.972 174.600 -0.171 0.000 1.004 152 S CA 0.247 58.283 58.200 -0.273 0.000 1.292 152 S CB -0.399 62.514 63.200 -0.478 0.000 0.932 152 S HN 0.420 nan 8.310 nan 0.000 0.283 153 E N 1.958 122.089 120.200 -0.115 0.000 2.585 153 E HA 0.397 4.747 4.350 0.000 0.000 0.256 153 E C 0.901 177.453 176.600 -0.080 0.000 1.383 153 E CA 0.130 56.481 56.400 -0.082 0.000 1.029 153 E CB 0.329 29.996 29.700 -0.055 0.000 1.044 153 E HN 0.750 nan 8.360 nan 0.000 0.595 154 S N 0.177 115.841 115.700 -0.060 0.000 2.576 154 S HA -0.059 4.412 4.470 0.000 0.000 0.272 154 S C 1.016 175.590 174.600 -0.042 0.000 1.352 154 S CA -0.541 57.628 58.200 -0.052 0.000 1.021 154 S CB 0.475 63.651 63.200 -0.040 0.000 0.887 154 S HN 0.553 nan 8.310 nan 0.000 0.542 155 L N 1.194 122.396 121.223 -0.036 0.000 2.012 155 L HA -0.064 4.276 4.340 0.000 0.000 0.210 155 L C 2.228 179.087 176.870 -0.018 0.000 1.073 155 L CA 2.076 56.903 54.840 -0.022 0.000 0.748 155 L CB -1.326 40.722 42.059 -0.018 0.000 0.891 155 L HN 0.821 nan 8.230 nan 0.000 0.431 156 E N -0.583 119.605 120.200 -0.020 0.000 2.110 156 E HA -0.164 4.187 4.350 0.000 0.000 0.193 156 E C 2.068 178.658 176.600 -0.017 0.000 0.988 156 E CA 1.857 58.247 56.400 -0.017 0.000 0.804 156 E CB -0.710 28.980 29.700 -0.018 0.000 0.745 156 E HN 0.537 nan 8.360 nan 0.000 0.458 157 T N 0.262 114.803 114.554 -0.021 0.000 2.674 157 T HA -0.128 4.222 4.350 0.000 0.000 0.265 157 T C 2.033 176.723 174.700 -0.017 0.000 1.039 157 T CA 1.445 63.533 62.100 -0.020 0.000 1.150 157 T CB -0.413 68.439 68.868 -0.026 0.000 0.864 157 T HN -0.023 nan 8.240 nan 0.000 0.427 158 V N 1.836 121.740 119.914 -0.017 0.000 2.392 158 V HA -0.186 3.934 4.120 0.000 0.000 0.249 158 V C 2.871 178.962 176.094 -0.005 0.000 1.059 158 V CA 1.724 64.018 62.300 -0.010 0.000 1.051 158 V CB -1.252 30.567 31.823 -0.006 0.000 0.658 158 V HN 0.540 nan 8.190 nan 0.000 0.455 159 A N -0.171 122.646 122.820 -0.006 0.000 1.898 159 A HA -0.220 4.100 4.320 0.000 0.000 0.216 159 A C 2.179 179.759 177.584 -0.006 0.000 1.181 159 A CA 1.765 53.800 52.037 -0.004 0.000 0.620 159 A CB -0.524 18.472 19.000 -0.006 0.000 0.819 159 A HN 0.509 nan 8.150 nan 0.000 0.442 160 E N 0.438 120.633 120.200 -0.009 0.000 2.171 160 E HA -0.184 4.167 4.350 0.000 0.000 0.197 160 E C 2.019 178.614 176.600 -0.008 0.000 0.997 160 E CA 1.456 57.851 56.400 -0.009 0.000 0.810 160 E CB -0.221 29.473 29.700 -0.010 0.000 0.738 160 E HN 0.618 nan 8.360 nan 0.000 0.467 161 R N -0.629 119.867 120.500 -0.008 0.000 2.275 161 R HA 0.054 4.394 4.340 0.000 0.000 0.199 161 R C 0.605 176.902 176.300 -0.006 0.000 0.989 161 R CA 0.051 56.147 56.100 -0.007 0.000 1.016 161 R CB -0.076 30.220 30.300 -0.008 0.000 0.918 161 R HN 0.222 nan 8.270 nan 0.000 0.473 162 M N 0.000 119.597 119.600 -0.005 0.000 2.572 162 M HA 0.000 4.480 4.480 0.000 0.000 0.227 162 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 162 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 162 M HN 0.000 nan 8.290 nan 0.000 0.411