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 2hl1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVLLIHSDY IEYEVKDKAL KNPEPISEDM KRGRMEEVLV AFISVEKVDE DATA SEQUENCE KNPEEVSLKA IEEISKVAEQ VKAENVFVYP FAHLSSELAK PSVAMDILNR DATA SEQUENCE VYQGLKERGF NVGKAPFGYY KAFKISCKGH PLAELSRTIV PEE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.039 0.000 1.140 1 M CA 0.000 55.320 55.300 0.034 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 R N 2.602 123.134 120.500 0.053 0.000 2.343 2 R HA 0.774 5.253 4.340 0.231 0.000 0.320 2 R C -1.500 174.841 176.300 0.068 0.000 0.956 2 R CA -0.273 55.861 56.100 0.057 0.000 0.836 2 R CB 1.959 32.299 30.300 0.066 0.000 1.151 2 R HN 0.451 nan 8.270 nan 0.000 0.450 3 V N 4.747 124.693 119.914 0.053 0.000 2.495 3 V HA 0.483 4.742 4.120 0.231 0.000 0.298 3 V C -1.053 175.072 176.094 0.051 0.000 1.031 3 V CA -0.957 61.376 62.300 0.056 0.000 0.871 3 V CB 1.766 33.609 31.823 0.033 0.000 0.988 3 V HN 0.482 nan 8.190 nan 0.000 0.432 4 L N 6.566 127.835 121.223 0.076 0.000 2.342 4 L HA 0.611 5.090 4.340 0.231 0.000 0.276 4 L C -0.871 176.069 176.870 0.116 0.000 0.997 4 L CA -0.005 54.877 54.840 0.070 0.000 0.838 4 L CB 1.191 43.259 42.059 0.015 0.000 1.224 4 L HN 0.561 nan 8.230 nan 0.000 0.416 5 L N 6.311 127.572 121.223 0.063 0.000 2.272 5 L HA 0.517 4.995 4.340 0.231 0.000 0.289 5 L C -0.638 176.272 176.870 0.067 0.000 1.032 5 L CA -0.446 54.420 54.840 0.044 0.000 0.810 5 L CB 1.276 43.337 42.059 0.004 0.000 1.205 5 L HN 0.440 nan 8.230 nan 0.000 0.422 6 I N 2.968 123.590 120.570 0.086 0.000 2.437 6 I HA 0.168 4.476 4.170 0.231 0.000 0.279 6 I C 0.175 176.357 176.117 0.108 0.000 1.028 6 I CA -0.317 61.044 61.300 0.101 0.000 1.142 6 I CB 0.969 39.067 38.000 0.164 0.000 1.266 6 I HN 0.662 nan 8.210 nan 0.000 0.461 7 H N 5.512 124.575 119.070 -0.012 0.000 3.026 7 H HA 0.296 4.880 4.556 0.047 0.000 0.289 7 H C -0.497 174.802 175.328 -0.049 0.000 1.022 7 H CA 0.140 56.178 56.048 -0.017 0.000 1.477 7 H CB 0.733 30.500 29.762 0.008 0.000 1.510 7 H HN 0.615 nan 8.280 nan 0.000 0.535 8 S N 3.869 119.571 115.700 0.004 0.000 2.599 8 S HA 0.071 4.680 4.470 0.231 0.000 0.294 8 S C 0.414 174.908 174.600 -0.175 0.000 1.094 8 S CA -1.005 57.104 58.200 -0.152 0.000 0.931 8 S CB 1.823 64.953 63.200 -0.118 0.000 1.093 8 S HN 0.720 nan 8.310 nan 0.000 0.488 9 D N 0.158 120.409 120.400 -0.247 0.000 2.224 9 D HA 0.070 4.848 4.640 0.231 0.000 0.205 9 D C 0.034 176.357 176.300 0.037 0.000 0.965 9 D CA 1.717 55.646 54.000 -0.117 0.000 0.852 9 D CB 0.045 40.784 40.800 -0.101 0.000 0.947 9 D HN 0.675 nan 8.370 nan 0.000 0.494 10 Y N -1.629 118.665 120.300 -0.011 0.000 2.732 10 Y HA 0.517 5.204 4.550 0.228 0.000 0.342 10 Y C -1.975 173.927 175.900 0.004 0.000 1.203 10 Y CA -1.684 56.411 58.100 -0.009 0.000 1.092 10 Y CB 0.724 39.176 38.460 -0.013 0.000 1.345 10 Y HN -0.237 nan 8.280 nan 0.000 0.458 11 I N 1.065 121.778 120.570 0.239 0.000 2.656 11 I HA 0.666 4.975 4.170 0.231 0.000 0.292 11 I C -1.579 174.626 176.117 0.146 0.000 1.144 11 I CA -0.738 60.659 61.300 0.162 0.000 1.038 11 I CB 2.309 40.281 38.000 -0.046 0.000 1.244 11 I HN 0.834 nan 8.210 nan 0.000 0.420 12 E N 5.506 125.857 120.200 0.252 0.000 2.340 12 E HA 0.570 5.059 4.350 0.231 0.000 0.273 12 E C -2.026 174.780 176.600 0.343 0.000 0.891 12 E CA -0.667 55.822 56.400 0.150 0.000 0.757 12 E CB 2.768 32.530 29.700 0.103 0.000 1.231 12 E HN 0.518 nan 8.360 nan 0.000 0.439 13 Y N -0.201 120.222 120.300 0.205 0.000 2.625 13 Y HA 0.668 5.352 4.550 0.224 0.000 0.338 13 Y C -1.500 174.502 175.900 0.170 0.000 1.123 13 Y CA -1.190 57.089 58.100 0.297 0.000 1.046 13 Y CB 1.474 40.138 38.460 0.341 0.000 1.299 13 Y HN 0.443 nan 8.280 nan 0.000 0.464 14 E N 1.494 121.936 120.200 0.402 0.000 2.287 14 E HA 0.551 5.039 4.350 0.231 0.000 0.274 14 E C -2.151 174.622 176.600 0.289 0.000 0.896 14 E CA -0.893 55.639 56.400 0.220 0.000 0.788 14 E CB 1.958 31.721 29.700 0.105 0.000 1.244 14 E HN 0.708 nan 8.360 nan 0.000 0.408 15 V N 5.559 125.609 119.914 0.226 0.000 2.585 15 V HA 0.137 4.396 4.120 0.231 0.000 0.296 15 V C 0.581 176.728 176.094 0.088 0.000 1.035 15 V CA 0.175 62.528 62.300 0.088 0.000 1.084 15 V CB 0.594 32.316 31.823 -0.169 0.000 0.953 15 V HN 0.723 nan 8.190 nan 0.000 0.483 16 K N 2.287 122.780 120.400 0.154 0.000 2.750 16 K HA 0.407 4.865 4.320 0.231 0.000 0.272 16 K C -0.471 176.261 176.600 0.219 0.000 0.975 16 K CA -0.883 55.503 56.287 0.165 0.000 1.410 16 K CB 0.106 32.715 32.500 0.182 0.000 3.286 16 K HN 0.505 nan 8.250 nan 0.000 1.039 17 D N 2.220 122.771 120.400 0.252 0.000 2.362 17 D HA 0.049 4.828 4.640 0.231 0.000 0.238 17 D C 0.025 176.545 176.300 0.366 0.000 1.212 17 D CA 0.495 54.666 54.000 0.285 0.000 0.902 17 D CB 0.439 41.397 40.800 0.263 0.000 1.180 17 D HN 0.075 nan 8.370 nan 0.000 0.445 18 K N 0.231 120.777 120.400 0.245 0.000 2.144 18 K HA 0.479 4.937 4.320 0.231 0.000 0.270 18 K C 0.058 176.591 176.600 -0.112 0.000 1.005 18 K CA -0.503 55.795 56.287 0.017 0.000 0.932 18 K CB 1.496 33.958 32.500 -0.062 0.000 1.021 18 K HN 0.367 nan 8.250 nan 0.000 0.462 19 A N 3.388 125.922 122.820 -0.477 0.000 2.343 19 A HA 0.247 4.706 4.320 0.231 0.000 0.223 19 A C 0.265 177.621 177.584 -0.380 0.000 1.214 19 A CA 0.058 51.694 52.037 -0.668 0.000 0.900 19 A CB 0.275 18.530 19.000 -1.241 0.000 0.942 19 A HN 0.550 nan 8.150 nan 0.000 0.507 20 L N -1.353 119.660 121.223 -0.348 0.000 2.350 20 L HA 0.394 4.873 4.340 0.231 0.000 0.260 20 L C 0.620 177.382 176.870 -0.180 0.000 1.015 20 L CA -0.783 53.911 54.840 -0.242 0.000 0.821 20 L CB 2.029 43.932 42.059 -0.261 0.000 1.370 20 L HN 0.026 nan 8.230 nan 0.000 0.416 21 K N 0.145 120.479 120.400 -0.110 0.000 2.296 21 K HA 0.094 4.553 4.320 0.231 0.000 0.200 21 K C -0.028 176.528 176.600 -0.073 0.000 1.048 21 K CA 0.759 57.003 56.287 -0.073 0.000 0.966 21 K CB 0.133 32.607 32.500 -0.043 0.000 0.754 21 K HN 0.388 nan 8.250 nan 0.000 0.466 22 N N 1.580 120.228 118.700 -0.087 0.000 2.791 22 N HA 0.181 5.060 4.740 0.231 0.000 0.265 22 N C -2.680 172.777 175.510 -0.087 0.000 1.580 22 N CA -0.772 52.239 53.050 -0.066 0.000 0.809 22 N CB 1.525 39.992 38.487 -0.033 0.000 1.178 22 N HN 0.107 nan 8.380 nan 0.000 0.499 23 P HA 0.138 nan 4.420 nan 0.000 0.278 23 P C -0.164 177.108 177.300 -0.047 0.000 1.266 23 P CA -0.328 62.610 63.100 -0.269 0.000 0.807 23 P CB 1.523 32.688 31.700 -0.893 0.000 1.094 24 E N 2.089 122.344 120.200 0.092 0.000 2.498 24 E HA 0.044 4.532 4.350 0.231 0.000 0.252 24 E C -1.672 175.059 176.600 0.217 0.000 1.025 24 E CA -1.505 54.991 56.400 0.159 0.000 0.938 24 E CB -0.026 29.793 29.700 0.198 0.000 0.947 24 E HN 0.228 nan 8.360 nan 0.000 0.478 25 P HA 0.023 nan 4.420 nan 0.000 0.266 25 P C -0.326 177.038 177.300 0.106 0.000 1.195 25 P CA 0.482 63.658 63.100 0.128 0.000 0.768 25 P CB 0.398 32.139 31.700 0.069 0.000 0.838 26 I N -1.296 119.326 120.570 0.087 0.000 3.191 26 I HA 0.638 4.947 4.170 0.231 0.000 0.313 26 I C -0.269 175.855 176.117 0.012 0.000 1.193 26 I CA -1.184 60.132 61.300 0.026 0.000 0.968 26 I CB 2.228 40.203 38.000 -0.041 0.000 1.262 26 I HN 0.328 nan 8.210 nan 0.000 0.456 27 S N 0.647 116.350 115.700 0.004 0.000 2.767 27 S HA 0.454 5.063 4.470 0.231 0.000 0.300 27 S C 0.596 175.193 174.600 -0.004 0.000 1.123 27 S CA -0.551 57.652 58.200 0.005 0.000 0.992 27 S CB 1.755 64.961 63.200 0.010 0.000 1.138 27 S HN 0.734 nan 8.310 nan 0.000 0.550 28 E N 1.044 121.243 120.200 -0.002 0.000 2.077 28 E HA -0.190 4.299 4.350 0.231 0.000 0.193 28 E C 1.568 178.165 176.600 -0.006 0.000 0.989 28 E CA 1.340 57.737 56.400 -0.006 0.000 0.800 28 E CB -0.505 29.193 29.700 -0.004 0.000 0.746 28 E HN 0.845 nan 8.360 nan 0.000 0.452 29 D N 0.205 120.606 120.400 0.001 0.000 2.182 29 D HA -0.172 4.607 4.640 0.231 0.000 0.201 29 D C 1.748 178.058 176.300 0.016 0.000 0.986 29 D CA 0.988 54.990 54.000 0.003 0.000 0.847 29 D CB 0.067 40.874 40.800 0.011 0.000 0.942 29 D HN 0.207 nan 8.370 nan 0.000 0.467 30 M N -0.188 119.430 119.600 0.030 0.000 2.506 30 M HA 0.002 4.621 4.480 0.231 0.000 0.260 30 M C 1.964 178.328 176.300 0.108 0.000 1.104 30 M CA 0.215 55.561 55.300 0.076 0.000 1.112 30 M CB 0.231 32.856 32.600 0.042 0.000 1.401 30 M HN -0.220 nan 8.290 nan 0.000 0.473 31 K N 1.707 122.125 120.400 0.029 0.000 2.218 31 K HA -0.091 4.368 4.320 0.231 0.000 0.205 31 K C 0.623 177.258 176.600 0.058 0.000 1.046 31 K CA 1.032 57.330 56.287 0.018 0.000 0.933 31 K CB -0.131 32.357 32.500 -0.020 0.000 0.728 31 K HN 0.537 nan 8.250 nan 0.000 0.454 32 R N -2.065 118.388 120.500 -0.079 0.000 2.710 32 R HA 0.607 5.085 4.340 0.231 0.000 0.270 32 R C -0.575 175.350 176.300 -0.625 0.000 1.021 32 R CA -0.763 55.063 56.100 -0.456 0.000 0.889 32 R CB 1.499 31.641 30.300 -0.263 0.000 1.243 32 R HN -0.036 nan 8.270 nan 0.000 0.464 33 G N 0.629 108.780 108.800 -1.081 0.000 2.623 33 G HA2 0.561 4.660 3.960 0.231 0.000 0.290 33 G HA3 0.561 4.660 3.960 0.231 0.000 0.290 33 G C -1.904 172.746 174.900 -0.417 0.000 1.437 33 G CA -0.986 43.793 45.100 -0.536 0.000 0.798 33 G HN 0.630 nan 8.290 nan 0.000 0.488 34 R N 0.044 120.420 120.500 -0.206 0.000 2.604 34 R HA 0.673 5.152 4.340 0.231 0.000 0.270 34 R C -1.489 174.749 176.300 -0.104 0.000 1.052 34 R CA -0.734 55.269 56.100 -0.161 0.000 0.902 34 R CB 1.714 31.941 30.300 -0.123 0.000 1.233 34 R HN 0.557 nan 8.270 nan 0.000 0.455 35 M N 2.509 122.046 119.600 -0.105 0.000 2.572 35 M HA 0.421 5.040 4.480 0.231 0.000 0.299 35 M C -1.093 175.235 176.300 0.046 0.000 1.205 35 M CA -0.779 54.507 55.300 -0.024 0.000 0.876 35 M CB 2.895 35.475 32.600 -0.033 0.000 1.728 35 M HN 0.567 nan 8.290 nan 0.000 0.458 36 E N 0.737 120.983 120.200 0.077 0.000 2.336 36 E HA 0.332 4.821 4.350 0.231 0.000 0.267 36 E C -1.028 175.635 176.600 0.105 0.000 0.906 36 E CA -0.824 55.644 56.400 0.113 0.000 0.781 36 E CB 1.459 31.219 29.700 0.100 0.000 1.261 36 E HN 0.486 nan 8.360 nan 0.000 0.436 37 E N -0.149 120.112 120.200 0.101 0.000 2.222 37 E HA -0.174 4.314 4.350 0.231 0.000 0.189 37 E C -1.132 175.565 176.600 0.162 0.000 1.415 37 E CA 0.578 57.046 56.400 0.113 0.000 0.689 37 E CB -1.395 28.374 29.700 0.116 0.000 1.107 37 E HN 0.255 nan 8.360 nan 0.000 0.350 38 V N 0.955 120.964 119.914 0.158 0.000 2.876 38 V HA 0.561 4.820 4.120 0.231 0.000 0.312 38 V C -0.875 175.327 176.094 0.180 0.000 1.085 38 V CA -1.199 61.195 62.300 0.156 0.000 0.945 38 V CB 2.157 34.050 31.823 0.117 0.000 1.017 38 V HN 0.308 nan 8.190 nan 0.000 0.428 39 L N 6.958 128.236 121.223 0.092 0.000 2.268 39 L HA 0.561 5.040 4.340 0.231 0.000 0.289 39 L C -0.464 176.408 176.870 0.003 0.000 1.064 39 L CA 0.363 55.218 54.840 0.025 0.000 0.824 39 L CB 1.078 43.071 42.059 -0.109 0.000 1.202 39 L HN 0.527 nan 8.230 nan 0.000 0.433 40 V N 5.197 125.103 119.914 -0.013 0.000 2.461 40 V HA 0.589 4.848 4.120 0.231 0.000 0.275 40 V C 0.647 176.614 176.094 -0.211 0.000 1.047 40 V CA -0.235 61.994 62.300 -0.118 0.000 0.955 40 V CB 1.012 32.670 31.823 -0.276 0.000 0.988 40 V HN 0.912 nan 8.190 nan 0.000 0.471 41 A N 5.728 128.416 122.820 -0.219 0.000 2.511 41 A HA 0.684 5.143 4.320 0.231 0.000 0.340 41 A C -0.582 176.900 177.584 -0.170 0.000 1.396 41 A CA -0.409 51.537 52.037 -0.152 0.000 0.887 41 A CB -0.286 18.659 19.000 -0.093 0.000 1.145 41 A HN 0.605 nan 8.150 nan 0.000 0.497 42 F N 2.199 122.123 119.950 -0.044 0.000 2.506 42 F HA 0.394 5.062 4.527 0.235 0.000 0.371 42 F C 0.452 176.268 175.800 0.027 0.000 1.078 42 F CA 0.345 58.315 58.000 -0.051 0.000 1.195 42 F CB 0.551 39.338 39.000 -0.356 0.000 1.099 42 F HN 0.345 nan 8.300 nan 0.000 0.548 43 I N 2.400 123.131 120.570 0.267 0.000 2.498 43 I HA 0.281 4.590 4.170 0.231 0.000 0.290 43 I C -0.467 175.781 176.117 0.218 0.000 1.032 43 I CA -0.661 60.753 61.300 0.191 0.000 1.073 43 I CB 2.180 40.246 38.000 0.109 0.000 1.251 43 I HN 0.401 nan 8.210 nan 0.000 0.426 44 S N 5.379 121.183 115.700 0.173 0.000 2.498 44 S HA 0.578 5.186 4.470 0.231 0.000 0.317 44 S C -0.706 173.950 174.600 0.095 0.000 1.090 44 S CA -0.507 57.778 58.200 0.141 0.000 1.089 44 S CB 1.089 64.372 63.200 0.139 0.000 0.997 44 S HN 0.312 nan 8.310 nan 0.000 0.470 45 V N 5.729 125.695 119.914 0.086 0.000 2.465 45 V HA 0.397 4.656 4.120 0.231 0.000 0.279 45 V C 0.349 176.469 176.094 0.043 0.000 1.045 45 V CA -0.464 61.871 62.300 0.059 0.000 0.938 45 V CB 1.151 33.007 31.823 0.055 0.000 0.986 45 V HN 0.866 nan 8.190 nan 0.000 0.467 46 E N 2.727 122.946 120.200 0.031 0.000 2.250 46 E HA 0.282 4.771 4.350 0.231 0.000 0.265 46 E C 0.616 177.224 176.600 0.015 0.000 1.033 46 E CA -0.724 55.689 56.400 0.022 0.000 0.888 46 E CB 1.652 31.366 29.700 0.023 0.000 1.151 46 E HN 0.578 nan 8.360 nan 0.000 0.412 47 K N 0.731 121.138 120.400 0.011 0.000 2.063 47 K HA -0.181 4.277 4.320 0.231 0.000 0.208 47 K C 1.627 178.230 176.600 0.005 0.000 1.048 47 K CA 1.292 57.583 56.287 0.006 0.000 0.928 47 K CB -0.113 32.390 32.500 0.004 0.000 0.713 47 K HN 0.327 nan 8.250 nan 0.000 0.442 48 V N 2.019 121.937 119.914 0.007 0.000 2.490 48 V HA -0.251 4.008 4.120 0.231 0.000 0.250 48 V C 1.540 177.636 176.094 0.004 0.000 1.061 48 V CA 2.086 64.389 62.300 0.006 0.000 1.064 48 V CB -0.581 31.247 31.823 0.007 0.000 0.670 48 V HN 0.422 nan 8.190 nan 0.000 0.461 49 D N 0.061 120.465 120.400 0.006 0.000 2.182 49 D HA -0.186 4.593 4.640 0.231 0.000 0.201 49 D C 2.109 178.408 176.300 -0.001 0.000 0.986 49 D CA 1.085 55.087 54.000 0.004 0.000 0.847 49 D CB -0.251 40.553 40.800 0.006 0.000 0.942 49 D HN 0.570 nan 8.370 nan 0.000 0.467 50 E N 0.615 120.813 120.200 -0.002 0.000 2.219 50 E HA -0.202 4.287 4.350 0.231 0.000 0.198 50 E C 1.858 178.454 176.600 -0.006 0.000 0.998 50 E CA 0.800 57.196 56.400 -0.006 0.000 0.818 50 E CB -0.029 29.668 29.700 -0.005 0.000 0.741 50 E HN 0.376 nan 8.360 nan 0.000 0.477 51 K N 0.262 120.659 120.400 -0.004 0.000 2.097 51 K HA -0.085 4.374 4.320 0.231 0.000 0.206 51 K C 1.151 177.749 176.600 -0.005 0.000 1.049 51 K CA 0.823 57.107 56.287 -0.004 0.000 0.933 51 K CB 0.061 32.560 32.500 -0.001 0.000 0.717 51 K HN -0.058 nan 8.250 nan 0.000 0.442 52 N N -0.594 118.104 118.700 -0.005 0.000 2.722 52 N HA 0.147 5.026 4.740 0.231 0.000 0.242 52 N C -2.645 172.861 175.510 -0.007 0.000 1.398 52 N CA -1.532 51.515 53.050 -0.006 0.000 0.755 52 N CB 1.153 39.637 38.487 -0.004 0.000 1.268 52 N HN -0.245 nan 8.380 nan 0.000 0.522 53 P HA -0.191 nan 4.420 nan 0.000 0.214 53 P C 1.200 178.492 177.300 -0.012 0.000 1.169 53 P CA 1.318 64.409 63.100 -0.014 0.000 0.908 53 P CB 0.492 32.180 31.700 -0.021 0.000 0.791 54 E N -0.254 119.939 120.200 -0.012 0.000 2.070 54 E HA -0.291 4.198 4.350 0.231 0.000 0.197 54 E C 2.125 178.721 176.600 -0.007 0.000 1.004 54 E CA 1.359 57.753 56.400 -0.010 0.000 0.805 54 E CB -0.320 29.374 29.700 -0.009 0.000 0.744 54 E HN 0.243 nan 8.360 nan 0.000 0.451 55 E N -0.123 120.074 120.200 -0.005 0.000 2.023 55 E HA -0.218 4.271 4.350 0.231 0.000 0.196 55 E C 2.164 178.763 176.600 -0.002 0.000 1.003 55 E CA 2.167 58.565 56.400 -0.003 0.000 0.809 55 E CB 0.010 29.709 29.700 -0.002 0.000 0.755 55 E HN 0.236 nan 8.360 nan 0.000 0.449 56 V N 0.824 120.737 119.914 -0.001 0.000 2.252 56 V HA -0.314 3.945 4.120 0.231 0.000 0.249 56 V C 2.470 178.564 176.094 -0.000 0.000 1.056 56 V CA 2.128 64.428 62.300 0.001 0.000 1.022 56 V CB -1.109 30.714 31.823 0.001 0.000 0.641 56 V HN 0.206 nan 8.190 nan 0.000 0.445 57 S N 0.838 116.536 115.700 -0.003 0.000 2.368 57 S HA -0.214 4.395 4.470 0.231 0.000 0.226 57 S C 1.930 176.529 174.600 -0.003 0.000 1.044 57 S CA 2.213 60.411 58.200 -0.004 0.000 1.062 57 S CB -0.620 62.575 63.200 -0.008 0.000 0.931 57 S HN 0.522 nan 8.310 nan 0.000 0.440 58 L N 1.040 122.262 121.223 -0.002 0.000 2.012 58 L HA -0.173 4.306 4.340 0.231 0.000 0.210 58 L C 2.484 179.355 176.870 0.002 0.000 1.073 58 L CA 1.458 56.298 54.840 0.000 0.000 0.748 58 L CB -0.541 41.518 42.059 -0.000 0.000 0.891 58 L HN 0.233 nan 8.230 nan 0.000 0.431 59 K N 0.022 120.423 120.400 0.002 0.000 2.097 59 K HA -0.127 4.332 4.320 0.231 0.000 0.206 59 K C 2.252 178.853 176.600 0.002 0.000 1.049 59 K CA 1.283 57.572 56.287 0.003 0.000 0.933 59 K CB -0.274 32.228 32.500 0.004 0.000 0.717 59 K HN 0.317 nan 8.250 nan 0.000 0.442 60 A N 1.341 124.162 122.820 0.001 0.000 1.898 60 A HA -0.115 4.343 4.320 0.231 0.000 0.216 60 A C 2.097 179.675 177.584 -0.010 0.000 1.181 60 A CA 1.150 53.185 52.037 -0.003 0.000 0.620 60 A CB -0.507 18.492 19.000 -0.002 0.000 0.819 60 A HN 0.158 nan 8.150 nan 0.000 0.442 61 I N -0.588 119.979 120.570 -0.005 0.000 2.286 61 I HA -0.236 4.073 4.170 0.231 0.000 0.248 61 I C 2.545 178.669 176.117 0.011 0.000 1.115 61 I CA 1.791 63.090 61.300 -0.002 0.000 1.392 61 I CB -0.188 37.816 38.000 0.007 0.000 1.065 61 I HN 0.376 nan 8.210 nan 0.000 0.418 62 E N 0.956 121.164 120.200 0.013 0.000 2.107 62 E HA -0.192 4.297 4.350 0.231 0.000 0.191 62 E C 2.040 178.648 176.600 0.014 0.000 0.982 62 E CA 1.220 57.633 56.400 0.021 0.000 0.809 62 E CB 0.009 29.719 29.700 0.017 0.000 0.756 62 E HN 0.262 nan 8.360 nan 0.000 0.459 63 E N 0.244 120.445 120.200 0.002 0.000 2.047 63 E HA -0.127 4.362 4.350 0.231 0.000 0.191 63 E C 2.307 178.894 176.600 -0.021 0.000 0.987 63 E CA 1.024 57.421 56.400 -0.005 0.000 0.799 63 E CB -0.279 29.418 29.700 -0.005 0.000 0.752 63 E HN 0.404 nan 8.360 nan 0.000 0.449 64 I N 1.454 122.000 120.570 -0.041 0.000 2.142 64 I HA -0.281 4.028 4.170 0.231 0.000 0.240 64 I C 2.570 178.609 176.117 -0.130 0.000 1.078 64 I CA 1.491 62.736 61.300 -0.091 0.000 1.343 64 I CB -0.430 37.501 38.000 -0.114 0.000 1.046 64 I HN 0.066 nan 8.210 nan 0.000 0.405 65 S N 0.736 116.390 115.700 -0.077 0.000 2.399 65 S HA -0.260 4.349 4.470 0.231 0.000 0.231 65 S C 2.006 176.662 174.600 0.093 0.000 1.022 65 S CA 1.311 59.527 58.200 0.027 0.000 0.983 65 S CB -0.439 62.915 63.200 0.255 0.000 0.803 65 S HN 0.421 nan 8.310 nan 0.000 0.480 66 K N 0.982 121.408 120.400 0.042 0.000 2.025 66 K HA -0.006 4.453 4.320 0.231 0.000 0.207 66 K C 1.914 178.522 176.600 0.014 0.000 1.049 66 K CA 1.500 57.810 56.287 0.037 0.000 0.933 66 K CB -0.306 32.206 32.500 0.021 0.000 0.714 66 K HN 0.318 nan 8.250 nan 0.000 0.438 67 V N 1.290 121.191 119.914 -0.021 0.000 2.667 67 V HA -0.153 4.106 4.120 0.231 0.000 0.252 67 V C 2.321 178.371 176.094 -0.073 0.000 1.065 67 V CA 1.619 63.894 62.300 -0.041 0.000 1.083 67 V CB -0.279 31.515 31.823 -0.049 0.000 0.692 67 V HN 0.461 nan 8.190 nan 0.000 0.468 68 A N -0.200 122.566 122.820 -0.090 0.000 1.930 68 A HA -0.160 4.299 4.320 0.231 0.000 0.217 68 A C 2.202 179.809 177.584 0.038 0.000 1.175 68 A CA 1.444 53.415 52.037 -0.111 0.000 0.627 68 A CB -0.294 18.508 19.000 -0.330 0.000 0.815 68 A HN 0.512 nan 8.150 nan 0.000 0.443 69 E N 0.226 120.487 120.200 0.101 0.000 2.072 69 E HA -0.200 4.289 4.350 0.231 0.000 0.191 69 E C 2.168 178.790 176.600 0.035 0.000 0.985 69 E CA 1.360 57.818 56.400 0.096 0.000 0.801 69 E CB -0.546 29.206 29.700 0.087 0.000 0.750 69 E HN 0.790 nan 8.360 nan 0.000 0.452 70 Q N 0.424 120.231 119.800 0.011 0.000 2.096 70 Q HA -0.110 4.369 4.340 0.231 0.000 0.204 70 Q C 2.219 178.211 176.000 -0.013 0.000 0.982 70 Q CA 1.862 57.665 55.803 -0.000 0.000 0.850 70 Q CB -0.133 28.603 28.738 -0.003 0.000 0.901 70 Q HN 0.292 nan 8.270 nan 0.000 0.422 71 V N -2.799 117.075 119.914 -0.066 0.000 3.633 71 V HA 0.184 4.443 4.120 0.231 0.000 0.283 71 V C -0.237 175.804 176.094 -0.088 0.000 1.305 71 V CA -0.186 62.048 62.300 -0.109 0.000 1.153 71 V CB -0.269 31.337 31.823 -0.362 0.000 0.950 71 V HN 0.171 nan 8.190 nan 0.000 0.432 72 K N 0.241 120.625 120.400 -0.027 0.000 3.096 72 K HA -0.155 4.303 4.320 0.231 0.000 0.266 72 K C 0.186 176.812 176.600 0.043 0.000 1.043 72 K CA 1.122 57.428 56.287 0.032 0.000 0.758 72 K CB -2.279 30.255 32.500 0.056 0.000 1.260 72 K HN 1.079 nan 8.250 nan 0.000 0.481 73 A N 0.449 123.261 122.820 -0.013 0.000 2.274 73 A HA 0.420 4.879 4.320 0.231 0.000 0.309 73 A C 0.892 178.570 177.584 0.156 0.000 1.226 73 A CA -0.582 51.469 52.037 0.023 0.000 0.853 73 A CB 0.440 19.355 19.000 -0.142 0.000 1.146 73 A HN 0.345 nan 8.150 nan 0.000 0.518 74 E N 1.554 121.866 120.200 0.187 0.000 2.364 74 E HA 0.004 4.493 4.350 0.231 0.000 0.196 74 E C -0.285 176.488 176.600 0.288 0.000 0.990 74 E CA 0.127 56.690 56.400 0.272 0.000 0.886 74 E CB 0.221 30.018 29.700 0.162 0.000 0.866 74 E HN 0.666 nan 8.360 nan 0.000 0.493 75 N N 1.189 119.995 118.700 0.177 0.000 2.399 75 N HA 0.293 5.172 4.740 0.231 0.000 0.295 75 N C -0.917 174.639 175.510 0.077 0.000 1.048 75 N CA -0.194 52.946 53.050 0.149 0.000 0.886 75 N CB 2.673 41.245 38.487 0.142 0.000 1.185 75 N HN -0.187 nan 8.380 nan 0.000 0.487 76 V N 2.028 121.982 119.914 0.066 0.000 2.709 76 V HA 0.478 4.737 4.120 0.231 0.000 0.308 76 V C -1.136 175.054 176.094 0.161 0.000 1.062 76 V CA -0.838 61.465 62.300 0.004 0.000 0.901 76 V CB 1.997 33.694 31.823 -0.209 0.000 1.003 76 V HN 0.537 nan 8.190 nan 0.000 0.425 77 F N 3.955 123.889 119.950 -0.026 0.000 2.499 77 F HA 0.673 5.337 4.527 0.228 0.000 0.333 77 F C -0.307 175.473 175.800 -0.034 0.000 1.138 77 F CA -0.710 57.295 58.000 0.009 0.000 0.945 77 F CB 1.714 40.731 39.000 0.029 0.000 1.181 77 F HN 0.267 nan 8.300 nan 0.000 0.435 78 V N 7.191 126.801 119.914 -0.508 0.000 2.408 78 V HA 0.080 4.339 4.120 0.231 0.000 0.267 78 V C -0.989 174.767 176.094 -0.564 0.000 1.047 78 V CA -0.386 61.688 62.300 -0.377 0.000 0.937 78 V CB 0.356 32.053 31.823 -0.211 0.000 0.999 78 V HN 0.606 nan 8.190 nan 0.000 0.472 79 Y N 7.912 127.964 120.300 -0.412 0.000 2.388 79 Y HA 0.489 5.175 4.550 0.227 0.000 0.328 79 Y C -2.482 173.409 175.900 -0.015 0.000 0.963 79 Y CA -3.211 54.728 58.100 -0.268 0.000 1.240 79 Y CB 2.022 40.305 38.460 -0.295 0.000 1.118 79 Y HN 0.524 nan 8.280 nan 0.000 0.484 80 P HA 0.011 nan 4.420 nan 0.000 0.261 80 P C -1.125 176.414 177.300 0.398 0.000 1.203 80 P CA 0.858 64.069 63.100 0.184 0.000 0.767 80 P CB -0.087 31.640 31.700 0.046 0.000 0.785 81 F N 3.354 123.442 119.950 0.230 0.000 2.931 81 F HA 0.457 5.127 4.527 0.237 0.000 0.375 81 F C 1.116 176.981 175.800 0.108 0.000 1.243 81 F CA -0.535 57.602 58.000 0.228 0.000 1.206 81 F CB 0.538 39.718 39.000 0.300 0.000 1.643 81 F HN 0.315 nan 8.300 nan 0.000 0.593 82 A N 2.087 124.876 122.820 -0.052 0.000 1.917 82 A HA -0.230 4.228 4.320 0.231 0.000 0.219 82 A C 1.843 179.363 177.584 -0.106 0.000 1.182 82 A CA 1.671 53.639 52.037 -0.115 0.000 0.633 82 A CB -0.761 18.070 19.000 -0.280 0.000 0.819 82 A HN 0.746 nan 8.150 nan 0.000 0.448 83 H N -0.456 118.582 119.070 -0.055 0.000 2.571 83 H HA 0.076 4.770 4.556 0.230 0.000 0.283 83 H C 1.300 176.752 175.328 0.207 0.000 1.075 83 H CA 0.622 56.702 56.048 0.054 0.000 1.191 83 H CB -0.194 29.554 29.762 -0.023 0.000 1.309 83 H HN 0.428 nan 8.280 nan 0.000 0.628 84 L N -1.007 120.409 121.223 0.321 0.000 2.509 84 L HA 0.049 4.528 4.340 0.231 0.000 0.222 84 L C 0.861 177.813 176.870 0.137 0.000 1.123 84 L CA 0.223 55.203 54.840 0.234 0.000 0.856 84 L CB 0.362 42.549 42.059 0.213 0.000 0.985 84 L HN 0.003 nan 8.230 nan 0.000 0.456 85 S N -2.050 113.714 115.700 0.107 0.000 2.588 85 S HA 0.386 4.995 4.470 0.231 0.000 0.275 85 S C 0.269 174.893 174.600 0.039 0.000 1.130 85 S CA -0.457 57.782 58.200 0.065 0.000 0.855 85 S CB 2.078 65.308 63.200 0.050 0.000 1.116 85 S HN -0.061 nan 8.310 nan 0.000 0.472 86 S N 1.452 117.173 115.700 0.034 0.000 2.593 86 S HA 0.308 4.917 4.470 0.231 0.000 0.236 86 S C -0.377 174.228 174.600 0.008 0.000 0.991 86 S CA -0.306 57.908 58.200 0.022 0.000 0.963 86 S CB 0.037 63.260 63.200 0.038 0.000 0.865 86 S HN 0.682 nan 8.310 nan 0.000 0.488 87 E N 1.924 122.129 120.200 0.008 0.000 3.651 87 E HA 0.252 4.741 4.350 0.231 0.000 0.220 87 E C -0.892 175.710 176.600 0.003 0.000 1.222 87 E CA -0.145 56.258 56.400 0.005 0.000 1.114 87 E CB 0.682 30.389 29.700 0.011 0.000 1.278 87 E HN 0.329 nan 8.360 nan 0.000 0.412 88 L N 1.120 122.338 121.223 -0.009 0.000 2.452 88 L HA 0.364 4.843 4.340 0.231 0.000 0.267 88 L C 0.849 177.721 176.870 0.003 0.000 1.188 88 L CA -0.321 54.516 54.840 -0.006 0.000 0.821 88 L CB 0.343 42.382 42.059 -0.033 0.000 1.102 88 L HN 0.280 nan 8.230 nan 0.000 0.470 89 A N 2.649 125.478 122.820 0.016 0.000 2.259 89 A HA 0.294 4.753 4.320 0.231 0.000 0.278 89 A C 0.013 177.610 177.584 0.021 0.000 1.107 89 A CA -0.511 51.535 52.037 0.016 0.000 0.828 89 A CB 0.326 19.337 19.000 0.017 0.000 1.111 89 A HN 0.735 nan 8.150 nan 0.000 0.498 90 K N 0.305 120.713 120.400 0.013 0.000 2.412 90 K HA 0.146 4.605 4.320 0.231 0.000 0.281 90 K C -1.839 174.783 176.600 0.036 0.000 1.027 90 K CA -1.283 55.012 56.287 0.014 0.000 0.989 90 K CB 0.541 33.041 32.500 -0.001 0.000 0.935 90 K HN 0.275 nan 8.250 nan 0.000 0.475 91 P HA -0.272 nan 4.420 nan 0.000 0.216 91 P C 1.125 178.433 177.300 0.013 0.000 1.157 91 P CA 1.761 64.965 63.100 0.174 0.000 0.880 91 P CB 0.124 31.928 31.700 0.174 0.000 0.791 92 S N -1.311 114.373 115.700 -0.026 0.000 2.387 92 S HA -0.151 4.458 4.470 0.231 0.000 0.230 92 S C 1.942 176.467 174.600 -0.125 0.000 1.035 92 S CA 1.827 59.974 58.200 -0.089 0.000 1.014 92 S CB -1.726 61.442 63.200 -0.052 0.000 0.836 92 S HN -0.013 nan 8.310 nan 0.000 0.466 93 V N 2.092 121.957 119.914 -0.082 0.000 2.535 93 V HA 0.097 4.356 4.120 0.231 0.000 0.246 93 V C 3.085 179.116 176.094 -0.105 0.000 1.045 93 V CA 1.166 63.419 62.300 -0.078 0.000 1.058 93 V CB -1.361 30.438 31.823 -0.039 0.000 0.689 93 V HN 0.648 nan 8.190 nan 0.000 0.461 94 A N -0.014 122.749 122.820 -0.095 0.000 1.902 94 A HA -0.267 4.192 4.320 0.231 0.000 0.217 94 A C 2.177 179.573 177.584 -0.314 0.000 1.181 94 A CA 2.405 54.393 52.037 -0.082 0.000 0.623 94 A CB -0.514 18.564 19.000 0.132 0.000 0.818 94 A HN 0.468 nan 8.150 nan 0.000 0.443 95 M N 0.310 119.514 119.600 -0.660 0.000 2.067 95 M HA -0.166 4.453 4.480 0.231 0.000 0.260 95 M C 1.679 177.740 176.300 -0.399 0.000 1.069 95 M CA 2.612 57.386 55.300 -0.877 0.000 1.117 95 M CB -0.552 31.507 32.600 -0.900 0.000 1.334 95 M HN 0.460 nan 8.290 nan 0.000 0.407 96 D N -0.477 119.766 120.400 -0.260 0.000 2.104 96 D HA -0.171 4.607 4.640 0.231 0.000 0.194 96 D C 1.824 178.058 176.300 -0.111 0.000 0.994 96 D CA 1.922 55.831 54.000 -0.151 0.000 0.830 96 D CB -0.211 40.525 40.800 -0.107 0.000 0.959 96 D HN 0.555 nan 8.370 nan 0.000 0.452 97 I N -0.069 120.438 120.570 -0.105 0.000 2.226 97 I HA -0.230 4.079 4.170 0.231 0.000 0.245 97 I C 2.366 178.451 176.117 -0.053 0.000 1.100 97 I CA 0.638 61.901 61.300 -0.061 0.000 1.374 97 I CB -0.201 37.773 38.000 -0.043 0.000 1.057 97 I HN 0.147 nan 8.210 nan 0.000 0.413 98 L N 0.412 121.584 121.223 -0.084 0.000 2.046 98 L HA -0.241 4.238 4.340 0.231 0.000 0.208 98 L C 2.308 179.160 176.870 -0.031 0.000 1.077 98 L CA 1.270 56.075 54.840 -0.059 0.000 0.747 98 L CB -0.756 41.251 42.059 -0.086 0.000 0.896 98 L HN 0.333 nan 8.230 nan 0.000 0.432 99 N N 0.171 118.834 118.700 -0.061 0.000 2.166 99 N HA -0.149 4.730 4.740 0.231 0.000 0.186 99 N C 1.923 177.470 175.510 0.061 0.000 1.019 99 N CA 1.137 54.193 53.050 0.010 0.000 0.856 99 N CB -0.191 38.273 38.487 -0.038 0.000 0.993 99 N HN 0.317 nan 8.380 nan 0.000 0.426 100 R N 0.308 120.814 120.500 0.009 0.000 2.073 100 R HA -0.024 4.455 4.340 0.231 0.000 0.234 100 R C 2.152 178.459 176.300 0.013 0.000 1.134 100 R CA 0.947 57.051 56.100 0.006 0.000 0.952 100 R CB -0.436 29.858 30.300 -0.011 0.000 0.850 100 R HN 0.031 nan 8.270 nan 0.000 0.433 101 V N 0.285 120.209 119.914 0.016 0.000 2.407 101 V HA -0.267 3.992 4.120 0.231 0.000 0.248 101 V C 1.940 178.050 176.094 0.027 0.000 1.055 101 V CA 1.678 63.986 62.300 0.012 0.000 1.049 101 V CB -0.629 31.198 31.823 0.006 0.000 0.662 101 V HN 0.311 nan 8.190 nan 0.000 0.455 102 Y N 1.070 121.334 120.300 -0.061 0.000 2.089 102 Y HA -0.252 4.433 4.550 0.226 0.000 0.282 102 Y C 2.721 178.608 175.900 -0.023 0.000 1.139 102 Y CA 1.935 59.999 58.100 -0.060 0.000 1.123 102 Y CB -0.421 37.992 38.460 -0.079 0.000 0.980 102 Y HN 0.161 nan 8.280 nan 0.000 0.493 103 Q N 0.099 119.815 119.800 -0.141 0.000 2.084 103 Q HA -0.124 4.355 4.340 0.231 0.000 0.202 103 Q C 2.555 178.464 176.000 -0.152 0.000 0.978 103 Q CA 1.457 57.137 55.803 -0.205 0.000 0.844 103 Q CB -1.182 27.535 28.738 -0.035 0.000 0.898 103 Q HN 0.685 nan 8.270 nan 0.000 0.426 104 G N 0.725 109.479 108.800 -0.077 0.000 2.440 104 G HA2 -0.217 3.882 3.960 0.231 0.000 0.218 104 G HA3 -0.217 3.882 3.960 0.231 0.000 0.218 104 G C 1.373 176.260 174.900 -0.020 0.000 1.154 104 G CA 0.497 45.573 45.100 -0.039 0.000 0.767 104 G HN 0.217 nan 8.290 nan 0.000 0.552 105 L N 0.622 121.823 121.223 -0.037 0.000 2.072 105 L HA 0.122 4.601 4.340 0.231 0.000 0.205 105 L C 2.603 179.521 176.870 0.079 0.000 1.079 105 L CA 1.498 56.373 54.840 0.059 0.000 0.752 105 L CB -1.021 41.015 42.059 -0.038 0.000 0.906 105 L HN 0.258 nan 8.230 nan 0.000 0.436 106 K N -0.110 120.208 120.400 -0.137 0.000 2.103 106 K HA -0.262 4.197 4.320 0.231 0.000 0.207 106 K C 2.032 178.586 176.600 -0.076 0.000 1.048 106 K CA 1.614 57.802 56.287 -0.165 0.000 0.930 106 K CB 0.129 32.396 32.500 -0.389 0.000 0.716 106 K HN 0.132 nan 8.250 nan 0.000 0.444 107 E N 0.854 121.012 120.200 -0.069 0.000 2.077 107 E HA -0.165 4.324 4.350 0.231 0.000 0.193 107 E C 1.626 178.198 176.600 -0.046 0.000 0.989 107 E CA 1.353 57.724 56.400 -0.049 0.000 0.800 107 E CB 0.009 29.686 29.700 -0.038 0.000 0.746 107 E HN 0.148 nan 8.360 nan 0.000 0.452 108 R N -0.594 119.895 120.500 -0.018 0.000 2.328 108 R HA 0.051 4.530 4.340 0.231 0.000 0.207 108 R C 1.288 177.442 176.300 -0.243 0.000 1.056 108 R CA 0.903 56.954 56.100 -0.081 0.000 1.016 108 R CB -0.578 29.739 30.300 0.029 0.000 0.872 108 R HN 0.396 nan 8.270 nan 0.000 0.471 109 G N 0.061 108.759 108.800 -0.170 0.000 2.134 109 G HA2 -0.244 3.855 3.960 0.231 0.000 0.209 109 G HA3 -0.244 3.855 3.960 0.231 0.000 0.209 109 G C -0.105 174.659 174.900 -0.226 0.000 0.993 109 G CA -0.399 44.579 45.100 -0.203 0.000 0.669 109 G HN 0.196 nan 8.290 nan 0.000 0.519 110 F N 0.691 120.620 119.950 -0.036 0.000 2.370 110 F HA 0.435 5.097 4.527 0.226 0.000 0.319 110 F C 0.972 176.766 175.800 -0.010 0.000 1.129 110 F CA -0.786 57.203 58.000 -0.018 0.000 1.109 110 F CB 0.839 39.827 39.000 -0.020 0.000 1.262 110 F HN 0.082 nan 8.300 nan 0.000 0.534 111 N N 1.271 120.118 118.700 0.246 0.000 2.415 111 N HA 0.372 5.251 4.740 0.231 0.000 0.246 111 N C -1.720 173.902 175.510 0.186 0.000 1.078 111 N CA -0.192 52.958 53.050 0.167 0.000 0.942 111 N CB 0.568 39.143 38.487 0.147 0.000 1.140 111 N HN 0.286 nan 8.380 nan 0.000 0.501 112 V N 2.162 122.174 119.914 0.163 0.000 2.459 112 V HA 0.637 4.896 4.120 0.231 0.000 0.295 112 V C 0.906 177.241 176.094 0.402 0.000 1.029 112 V CA -0.823 61.598 62.300 0.202 0.000 0.874 112 V CB 1.410 33.235 31.823 0.003 0.000 0.985 112 V HN 0.691 nan 8.190 nan 0.000 0.438 113 G N 2.628 111.667 108.800 0.399 0.000 2.511 113 G HA2 0.738 4.837 3.960 0.231 0.000 0.318 113 G HA3 0.738 4.837 3.960 0.231 0.000 0.318 113 G C -1.178 173.668 174.900 -0.091 0.000 1.210 113 G CA -0.724 44.614 45.100 0.396 0.000 0.969 113 G HN 0.651 nan 8.290 nan 0.000 0.484 114 K N 0.153 120.329 120.400 -0.373 0.000 2.588 114 K HA 0.566 5.025 4.320 0.231 0.000 0.250 114 K C -0.324 175.910 176.600 -0.611 0.000 0.972 114 K CA -0.634 55.210 56.287 -0.738 0.000 0.821 114 K CB 1.795 33.838 32.500 -0.762 0.000 1.249 114 K HN 0.739 nan 8.250 nan 0.000 0.442 115 A N 4.652 126.962 122.820 -0.849 0.000 2.351 115 A HA 0.488 4.947 4.320 0.231 0.000 0.257 115 A C -2.284 175.013 177.584 -0.480 0.000 1.087 115 A CA -1.176 50.442 52.037 -0.698 0.000 0.798 115 A CB -0.174 18.187 19.000 -1.066 0.000 1.033 115 A HN 0.531 nan 8.150 nan 0.000 0.488 116 P HA 0.116 nan 4.420 nan 0.000 0.269 116 P C -0.880 176.426 177.300 0.010 0.000 1.209 116 P CA 0.303 63.332 63.100 -0.118 0.000 0.776 116 P CB 0.342 31.967 31.700 -0.124 0.000 0.876 117 F N 1.385 121.321 119.950 -0.023 0.000 2.421 117 F HA 0.521 5.185 4.527 0.229 0.000 0.337 117 F C 1.134 176.890 175.800 -0.073 0.000 1.105 117 F CA 0.928 58.893 58.000 -0.058 0.000 1.049 117 F CB 1.061 40.000 39.000 -0.101 0.000 1.139 117 F HN 0.668 nan 8.300 nan 0.000 0.479 118 G N 3.221 111.539 108.800 -0.803 0.000 2.144 118 G HA2 -0.251 3.848 3.960 0.231 0.000 0.218 118 G HA3 -0.251 3.848 3.960 0.231 0.000 0.218 118 G C -0.905 173.504 174.900 -0.819 0.000 0.988 118 G CA -0.041 44.577 45.100 -0.804 0.000 0.659 118 G HN 0.682 nan 8.290 nan 0.000 0.522 119 Y N -1.325 118.751 120.300 -0.374 0.000 2.633 119 Y HA 0.743 5.432 4.550 0.231 0.000 0.339 119 Y C 0.037 175.759 175.900 -0.297 0.000 1.045 119 Y CA -1.782 56.148 58.100 -0.282 0.000 1.098 119 Y CB 0.903 39.299 38.460 -0.107 0.000 1.296 119 Y HN 0.058 nan 8.280 nan 0.000 0.494 120 Y N 1.109 121.499 120.300 0.149 0.000 2.308 120 Y HA 0.487 5.175 4.550 0.230 0.000 0.329 120 Y C -0.192 175.809 175.900 0.168 0.000 1.111 120 Y CA -0.834 57.333 58.100 0.111 0.000 1.179 120 Y CB 1.043 39.556 38.460 0.088 0.000 1.201 120 Y HN 0.242 nan 8.280 nan 0.000 0.483 121 K N 2.052 122.671 120.400 0.366 0.000 2.468 121 K HA 0.778 5.236 4.320 0.231 0.000 0.252 121 K C -1.009 175.883 176.600 0.486 0.000 0.932 121 K CA -1.029 55.483 56.287 0.376 0.000 0.794 121 K CB 2.341 35.036 32.500 0.324 0.000 1.241 121 K HN 0.689 nan 8.250 nan 0.000 0.428 122 A N 2.613 125.674 122.820 0.401 0.000 2.302 122 A HA 0.780 5.239 4.320 0.231 0.000 0.285 122 A C -0.663 177.241 177.584 0.533 0.000 1.105 122 A CA -0.245 52.002 52.037 0.350 0.000 0.816 122 A CB -0.086 19.026 19.000 0.187 0.000 1.067 122 A HN 0.668 nan 8.150 nan 0.000 0.489 123 F N -1.196 118.921 119.950 0.279 0.000 2.693 123 F HA 0.750 5.413 4.527 0.226 0.000 0.309 123 F C -1.029 174.900 175.800 0.216 0.000 1.129 123 F CA -1.139 57.047 58.000 0.310 0.000 0.948 123 F CB 1.441 40.716 39.000 0.459 0.000 1.315 123 F HN 0.454 nan 8.300 nan 0.000 0.447 124 K N 2.969 123.572 120.400 0.338 0.000 2.378 124 K HA 0.776 5.235 4.320 0.231 0.000 0.252 124 K C -1.666 175.169 176.600 0.391 0.000 0.931 124 K CA -0.774 55.651 56.287 0.230 0.000 0.794 124 K CB 3.048 35.683 32.500 0.225 0.000 1.181 124 K HN 0.845 nan 8.250 nan 0.000 0.425 125 I N 0.215 120.932 120.570 0.245 0.000 2.994 125 I HA 0.336 4.644 4.170 0.231 0.000 0.306 125 I C -1.498 174.495 176.117 -0.207 0.000 1.195 125 I CA -0.454 60.889 61.300 0.073 0.000 1.001 125 I CB 2.452 40.605 38.000 0.254 0.000 1.244 125 I HN 0.594 nan 8.210 nan 0.000 0.437 126 S N 5.826 121.214 115.700 -0.520 0.000 2.745 126 S HA 0.321 4.930 4.470 0.231 0.000 0.283 126 S C -0.937 173.471 174.600 -0.320 0.000 1.170 126 S CA -0.507 57.408 58.200 -0.475 0.000 1.119 126 S CB 0.593 63.315 63.200 -0.796 0.000 1.035 126 S HN 0.721 nan 8.310 nan 0.000 0.483 127 C N 6.082 125.267 119.300 -0.190 0.000 2.499 127 C HA 0.423 5.021 4.460 0.231 0.000 0.386 127 C C 1.684 176.543 174.990 -0.218 0.000 1.293 127 C CA -0.196 58.725 59.018 -0.162 0.000 1.884 127 C CB -0.679 27.006 27.740 -0.093 0.000 2.509 127 C HN 1.080 nan 8.230 nan 0.000 0.566 128 K N 3.322 123.538 120.400 -0.306 0.000 2.211 128 K HA 0.022 4.481 4.320 0.231 0.000 0.204 128 K C 1.644 177.941 176.600 -0.505 0.000 1.047 128 K CA 1.252 57.252 56.287 -0.478 0.000 0.935 128 K CB -0.182 31.880 32.500 -0.730 0.000 0.728 128 K HN 1.191 nan 8.250 nan 0.000 0.452 129 G N 1.543 110.156 108.800 -0.311 0.000 2.143 129 G HA2 -0.277 3.821 3.960 0.231 0.000 0.249 129 G HA3 -0.277 3.821 3.960 0.231 0.000 0.249 129 G C -0.299 174.555 174.900 -0.077 0.000 0.981 129 G CA 0.330 45.328 45.100 -0.169 0.000 0.665 129 G HN 0.513 nan 8.290 nan 0.000 0.528 130 H N 0.251 119.324 119.070 0.004 0.000 2.603 130 H HA 0.312 4.997 4.556 0.215 0.000 0.370 130 H C -0.943 174.401 175.328 0.027 0.000 1.225 130 H CA -1.489 54.571 56.048 0.021 0.000 1.410 130 H CB 0.764 30.552 29.762 0.042 0.000 1.495 130 H HN 0.039 nan 8.280 nan 0.000 0.602 131 P HA -0.168 nan 4.420 nan 0.000 0.217 131 P C 0.580 177.931 177.300 0.085 0.000 1.148 131 P CA 1.438 64.592 63.100 0.091 0.000 0.828 131 P CB 0.252 31.990 31.700 0.064 0.000 0.783 132 L N -2.505 118.786 121.223 0.114 0.000 2.700 132 L HA 0.292 4.771 4.340 0.231 0.000 0.234 132 L C 1.859 178.798 176.870 0.115 0.000 1.156 132 L CA -0.050 54.846 54.840 0.092 0.000 0.946 132 L CB -0.314 41.790 42.059 0.075 0.000 1.216 132 L HN -0.113 nan 8.230 nan 0.000 0.493 133 A N -0.301 122.601 122.820 0.138 0.000 2.167 133 A HA 0.033 4.492 4.320 0.231 0.000 0.214 133 A C 0.749 178.378 177.584 0.075 0.000 1.151 133 A CA 0.728 52.844 52.037 0.131 0.000 0.735 133 A CB -0.020 19.000 19.000 0.034 0.000 0.802 133 A HN 0.380 nan 8.150 nan 0.000 0.467 134 E N -0.254 119.976 120.200 0.051 0.000 2.279 134 E HA 0.609 5.098 4.350 0.231 0.000 0.252 134 E C -1.660 174.956 176.600 0.027 0.000 0.894 134 E CA -0.187 56.231 56.400 0.031 0.000 0.785 134 E CB 1.386 31.093 29.700 0.010 0.000 1.237 134 E HN 0.340 nan 8.360 nan 0.000 0.418 135 L N 1.444 122.682 121.223 0.026 0.000 2.393 135 L HA 0.606 5.085 4.340 0.231 0.000 0.260 135 L C -0.423 176.457 176.870 0.017 0.000 1.002 135 L CA -0.910 53.941 54.840 0.019 0.000 0.818 135 L CB 2.258 44.328 42.059 0.017 0.000 1.369 135 L HN 0.452 nan 8.230 nan 0.000 0.412 136 S N 0.937 116.645 115.700 0.013 0.000 2.570 136 S HA 0.841 5.449 4.470 0.231 0.000 0.286 136 S C -1.003 173.606 174.600 0.014 0.000 1.099 136 S CA -1.049 57.159 58.200 0.015 0.000 0.913 136 S CB 2.744 65.950 63.200 0.011 0.000 1.085 136 S HN 0.562 nan 8.310 nan 0.000 0.480 137 R N 0.592 121.102 120.500 0.017 0.000 2.626 137 R HA 0.578 5.057 4.340 0.231 0.000 0.274 137 R C -1.414 174.898 176.300 0.020 0.000 1.031 137 R CA -0.531 55.578 56.100 0.015 0.000 0.898 137 R CB 2.020 32.327 30.300 0.011 0.000 1.222 137 R HN 0.781 nan 8.270 nan 0.000 0.455 138 T N 3.328 117.892 114.554 0.018 0.000 2.786 138 T HA 0.596 5.084 4.350 0.231 0.000 0.283 138 T C 0.066 174.776 174.700 0.016 0.000 0.992 138 T CA -0.387 61.725 62.100 0.020 0.000 0.954 138 T CB 0.804 69.683 68.868 0.019 0.000 0.934 138 T HN 0.335 nan 8.240 nan 0.000 0.440 139 I N 4.385 124.966 120.570 0.017 0.000 2.476 139 I HA 0.471 4.780 4.170 0.231 0.000 0.281 139 I C -0.215 175.910 176.117 0.013 0.000 1.040 139 I CA -1.063 60.245 61.300 0.013 0.000 1.094 139 I CB 1.515 39.522 38.000 0.012 0.000 1.219 139 I HN 0.364 nan 8.210 nan 0.000 0.450 140 V N 4.373 124.294 119.914 0.011 0.000 2.960 140 V HA 0.754 5.012 4.120 0.231 0.000 0.315 140 V C -2.581 173.517 176.094 0.006 0.000 1.087 140 V CA -2.138 60.167 62.300 0.009 0.000 0.982 140 V CB 1.685 33.513 31.823 0.010 0.000 1.039 140 V HN 0.440 nan 8.190 nan 0.000 0.437 141 P HA 0.220 nan 4.420 nan 0.000 0.272 141 P C -0.156 177.146 177.300 0.003 0.000 1.240 141 P CA -0.089 63.012 63.100 0.003 0.000 0.791 141 P CB 0.656 32.357 31.700 0.002 0.000 0.978 142 E N 1.333 121.534 120.200 0.002 0.000 2.441 142 E HA -0.018 4.471 4.350 0.231 0.000 0.210 142 E C 0.338 176.940 176.600 0.002 0.000 1.306 142 E CA 0.349 56.750 56.400 0.002 0.000 1.307 142 E CB -0.764 28.938 29.700 0.002 0.000 1.297 142 E HN 0.351 nan 8.360 nan 0.000 0.440 143 E N 0.000 120.201 120.200 0.002 0.000 2.725 143 E HA 0.000 4.489 4.350 0.231 0.000 0.291 143 E CA 0.000 56.401 56.400 0.002 0.000 0.976 143 E CB 0.000 29.701 29.700 0.002 0.000 0.812 143 E HN 0.000 nan 8.360 nan 0.000 0.440