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 2vih_1_B DATA FIRST_RESID 5 DATA SEQUENCE VLYKSNHNVV YSCKYHIVWC PKYRRKVLVG AVEMRLKEII QEVAKELRVE DATA SEQUENCE IIEMQTDKDH IHILADIDPS FGVMKFIKTA KGRSSRILRQ EFNHLKTKLP DATA SEQUENCE TLWTNSCFIS TVGGAPLNVV KQYIENQQN 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 175.823 176.094 -0.451 0.000 1.182 5 V CA 0.000 62.117 62.300 -0.304 0.000 1.235 5 V CB 0.000 31.622 31.823 -0.336 0.000 1.184 6 L N 4.773 125.772 121.223 -0.374 0.000 2.298 6 L HA 0.622 4.962 4.340 0.001 0.000 0.284 6 L C -0.780 175.885 176.870 -0.342 0.000 1.013 6 L CA -0.167 54.467 54.840 -0.344 0.000 0.824 6 L CB 1.070 43.020 42.059 -0.181 0.000 1.221 6 L HN 0.763 nan 8.230 nan 0.000 0.418 7 Y N 4.505 124.726 120.300 -0.133 0.000 2.357 7 Y HA 0.262 4.813 4.550 0.001 0.000 0.340 7 Y C 0.553 176.293 175.900 -0.266 0.000 1.260 7 Y CA -0.096 57.880 58.100 -0.207 0.000 1.425 7 Y CB 0.959 39.317 38.460 -0.170 0.000 1.326 7 Y HN 0.498 nan 8.280 nan 0.000 0.580 8 K N 0.320 120.539 120.400 -0.302 0.000 2.349 8 K HA 0.759 5.079 4.320 0.001 0.000 0.243 8 K C -1.153 175.190 176.600 -0.429 0.000 1.058 8 K CA -1.052 55.015 56.287 -0.366 0.000 0.871 8 K CB 2.118 34.354 32.500 -0.440 0.000 1.337 8 K HN 0.687 nan 8.250 nan 0.000 0.469 9 S N -0.121 115.481 115.700 -0.163 0.000 2.550 9 S HA 0.428 4.898 4.470 0.001 0.000 0.270 9 S C -1.051 173.659 174.600 0.183 0.000 1.145 9 S CA -1.040 57.188 58.200 0.046 0.000 0.852 9 S CB 1.205 64.421 63.200 0.027 0.000 1.119 9 S HN 0.749 nan 8.310 nan 0.000 0.465 10 N N 0.058 118.914 118.700 0.259 0.000 2.909 10 N HA 0.340 5.080 4.740 0.001 0.000 0.326 10 N C 0.915 176.538 175.510 0.189 0.000 1.368 10 N CA -0.652 52.525 53.050 0.211 0.000 0.797 10 N CB -0.534 38.073 38.487 0.200 0.000 1.150 10 N HN 0.807 nan 8.380 nan 0.000 0.550 11 H N -1.040 118.071 119.070 0.069 0.000 2.389 11 H HA 0.080 4.637 4.556 0.001 0.000 0.299 11 H C 0.030 175.385 175.328 0.046 0.000 1.081 11 H CA 1.502 57.579 56.048 0.048 0.000 1.345 11 H CB 0.233 30.018 29.762 0.038 0.000 1.393 11 H HN 0.602 nan 8.280 nan 0.000 0.520 12 N N -0.707 118.004 118.700 0.017 0.000 2.171 12 N HA 0.134 4.874 4.740 0.001 0.000 0.212 12 N C -1.215 174.298 175.510 0.006 0.000 1.184 12 N CA -0.103 52.912 53.050 -0.059 0.000 0.888 12 N CB 2.113 40.578 38.487 -0.037 0.000 1.038 12 N HN -0.099 nan 8.380 nan 0.000 0.517 13 V N 0.976 120.934 119.914 0.074 0.000 2.841 13 V HA 0.437 4.558 4.120 0.001 0.000 0.310 13 V C -0.515 175.685 176.094 0.177 0.000 1.090 13 V CA -0.986 61.380 62.300 0.111 0.000 0.930 13 V CB 2.501 34.400 31.823 0.128 0.000 1.014 13 V HN -0.269 nan 8.190 nan 0.000 0.425 14 V N 5.235 125.206 119.914 0.096 0.000 2.427 14 V HA 0.693 4.814 4.120 0.001 0.000 0.286 14 V C -0.647 175.489 176.094 0.070 0.000 1.034 14 V CA -0.369 61.938 62.300 0.012 0.000 0.893 14 V CB 1.072 32.831 31.823 -0.107 0.000 0.982 14 V HN 0.957 nan 8.190 nan 0.000 0.452 15 Y N 1.717 122.016 120.300 -0.001 0.000 2.689 15 Y HA 0.782 5.332 4.550 0.001 0.000 0.333 15 Y C -0.662 175.342 175.900 0.173 0.000 1.208 15 Y CA -1.181 56.940 58.100 0.036 0.000 1.055 15 Y CB 1.874 40.360 38.460 0.044 0.000 1.304 15 Y HN 0.423 nan 8.280 nan 0.000 0.455 16 S N 1.219 117.108 115.700 0.314 0.000 2.571 16 S HA 0.567 5.037 4.470 0.001 0.000 0.238 16 S C -2.052 172.686 174.600 0.229 0.000 1.153 16 S CA -0.393 57.952 58.200 0.243 0.000 1.141 16 S CB -0.059 63.294 63.200 0.256 0.000 1.133 16 S HN 0.855 nan 8.310 nan 0.000 0.464 17 C N 5.323 124.795 119.300 0.286 0.000 2.335 17 C HA 0.570 5.030 4.460 0.001 0.000 0.318 17 C C -0.104 174.840 174.990 -0.078 0.000 1.150 17 C CA -0.824 58.224 59.018 0.051 0.000 1.466 17 C CB -0.256 27.579 27.740 0.159 0.000 2.024 17 C HN 0.795 nan 8.230 nan 0.000 0.429 18 K N 2.396 122.628 120.400 -0.281 0.000 2.221 18 K HA 0.717 5.038 4.320 0.001 0.000 0.258 18 K C -1.413 174.948 176.600 -0.400 0.000 0.944 18 K CA -0.359 55.818 56.287 -0.184 0.000 0.823 18 K CB 1.801 34.259 32.500 -0.070 0.000 1.113 18 K HN 0.544 nan 8.250 nan 0.000 0.431 19 Y N -0.078 120.280 120.300 0.098 0.000 2.512 19 Y HA 0.243 4.793 4.550 0.001 0.000 0.348 19 Y C -0.333 175.694 175.900 0.212 0.000 0.990 19 Y CA -0.939 57.240 58.100 0.131 0.000 1.033 19 Y CB 1.739 40.269 38.460 0.117 0.000 1.259 19 Y HN 0.557 nan 8.280 nan 0.000 0.461 20 H N 3.820 123.055 119.070 0.276 0.000 2.597 20 H HA 0.589 5.145 4.556 0.001 0.000 0.303 20 H C -1.335 174.188 175.328 0.325 0.000 1.057 20 H CA -0.501 55.708 56.048 0.268 0.000 1.261 20 H CB 0.443 30.372 29.762 0.278 0.000 1.397 20 H HN 0.633 nan 8.280 nan 0.000 0.461 21 I N 6.224 126.985 120.570 0.318 0.000 2.404 21 I HA 0.291 4.462 4.170 0.001 0.000 0.293 21 I C -0.729 175.413 176.117 0.042 0.000 0.992 21 I CA -0.896 60.530 61.300 0.210 0.000 1.149 21 I CB 1.874 40.055 38.000 0.301 0.000 1.315 21 I HN 0.302 nan 8.210 nan 0.000 0.446 22 V N 4.970 124.903 119.914 0.032 0.000 2.841 22 V HA 0.589 4.709 4.120 0.001 0.000 0.310 22 V C -1.397 174.712 176.094 0.025 0.000 1.090 22 V CA -0.602 61.567 62.300 -0.218 0.000 0.930 22 V CB 1.884 33.432 31.823 -0.457 0.000 1.014 22 V HN 0.905 nan 8.190 nan 0.000 0.425 23 W N 2.708 123.898 121.300 -0.183 0.000 3.137 23 W HA 0.825 5.485 4.660 0.001 0.000 0.324 23 W C -1.480 174.932 176.519 -0.179 0.000 1.253 23 W CA -1.029 56.199 57.345 -0.194 0.000 1.183 23 W CB 0.692 29.957 29.460 -0.324 0.000 1.424 23 W HN 0.606 nan 8.180 nan 0.000 0.566 24 C N 2.741 122.164 119.300 0.205 0.000 2.719 24 C HA 0.782 5.243 4.460 0.001 0.000 0.327 24 C C -1.863 173.413 174.990 0.477 0.000 1.238 24 C CA -1.491 57.615 59.018 0.147 0.000 1.727 24 C CB 2.177 29.856 27.740 -0.101 0.000 2.256 24 C HN 0.475 nan 8.230 nan 0.000 0.489 25 P HA 0.178 nan 4.420 nan 0.000 0.276 25 P C -0.992 176.371 177.300 0.104 0.000 1.252 25 P CA -0.279 63.031 63.100 0.350 0.000 0.802 25 P CB 0.581 32.330 31.700 0.081 0.000 1.035 26 K N 1.185 121.558 120.400 -0.046 0.000 2.524 26 K HA -0.114 4.207 4.320 0.001 0.000 0.279 26 K C 0.011 176.486 176.600 -0.209 0.000 0.993 26 K CA 0.741 56.865 56.287 -0.271 0.000 1.030 26 K CB -1.302 30.924 32.500 -0.457 0.000 0.891 26 K HN 0.498 nan 8.250 nan 0.000 0.488 27 Y N 1.887 122.199 120.300 0.019 0.000 4.851 27 Y HA -0.404 4.146 4.550 0.001 0.000 0.235 27 Y C 0.675 176.578 175.900 0.005 0.000 0.998 27 Y CA 0.717 58.822 58.100 0.009 0.000 1.980 27 Y CB -0.928 37.532 38.460 0.001 0.000 1.561 27 Y HN 0.763 nan 8.280 nan 0.000 0.585 28 R N -1.966 118.589 120.500 0.091 0.000 3.951 28 R HA -0.202 4.139 4.340 0.001 0.000 0.352 28 R C 0.297 176.628 176.300 0.052 0.000 1.178 28 R CA 1.062 57.185 56.100 0.037 0.000 0.949 28 R CB -1.549 28.773 30.300 0.036 0.000 1.452 28 R HN 0.427 nan 8.270 nan 0.000 0.540 29 R N 2.744 123.297 120.500 0.088 0.000 2.504 29 R HA -0.026 4.315 4.340 0.001 0.000 0.291 29 R C 0.225 176.549 176.300 0.041 0.000 0.974 29 R CA 0.817 56.962 56.100 0.074 0.000 1.077 29 R CB 0.340 30.691 30.300 0.085 0.000 0.926 29 R HN 0.055 nan 8.270 nan 0.000 0.407 30 K N 4.620 125.042 120.400 0.037 0.000 2.243 30 K HA 0.047 4.367 4.320 0.001 0.000 0.232 30 K C 0.616 177.232 176.600 0.027 0.000 1.237 30 K CA 0.013 56.320 56.287 0.033 0.000 1.161 30 K CB 0.091 32.611 32.500 0.033 0.000 1.505 30 K HN 0.530 nan 8.250 nan 0.000 0.271 31 V N -1.652 118.273 119.914 0.019 0.000 3.660 31 V HA 0.104 4.224 4.120 0.001 0.000 0.276 31 V C 0.698 176.784 176.094 -0.014 0.000 1.317 31 V CA -0.068 62.236 62.300 0.007 0.000 1.097 31 V CB -0.329 31.478 31.823 -0.026 0.000 0.863 31 V HN 0.405 nan 8.190 nan 0.000 0.438 32 L N 3.951 125.183 121.223 0.016 0.000 2.376 32 L HA 0.422 4.762 4.340 0.001 0.000 0.250 32 L C -0.066 176.812 176.870 0.014 0.000 1.335 32 L CA 0.035 54.892 54.840 0.029 0.000 1.214 32 L CB -0.212 41.901 42.059 0.090 0.000 1.395 32 L HN 0.451 nan 8.230 nan 0.000 0.424 33 V N -2.285 117.617 119.914 -0.019 0.000 3.167 33 V HA 0.948 5.068 4.120 0.001 0.000 0.310 33 V C 0.820 176.892 176.094 -0.037 0.000 1.207 33 V CA -0.072 62.219 62.300 -0.015 0.000 1.059 33 V CB 1.151 32.968 31.823 -0.009 0.000 1.079 33 V HN 0.553 nan 8.190 nan 0.000 0.446 34 G N 1.164 109.955 108.800 -0.016 0.000 2.684 34 G HA2 -0.176 3.785 3.960 0.001 0.000 0.332 34 G HA3 -0.176 3.785 3.960 0.001 0.000 0.332 34 G C 1.301 176.199 174.900 -0.004 0.000 1.306 34 G CA 2.187 47.282 45.100 -0.007 0.000 1.002 34 G HN 2.369 nan 8.290 nan 0.000 0.545 35 A N -1.393 121.434 122.820 0.011 0.000 1.940 35 A HA 0.102 4.423 4.320 0.001 0.000 0.219 35 A C 2.794 180.367 177.584 -0.018 0.000 1.176 35 A CA 3.473 55.561 52.037 0.086 0.000 0.631 35 A CB -0.706 18.452 19.000 0.263 0.000 0.814 35 A HN 1.340 nan 8.150 nan 0.000 0.446 36 V N -0.094 119.611 119.914 -0.350 0.000 2.261 36 V HA -0.301 3.819 4.120 0.001 0.000 0.246 36 V C 2.527 178.556 176.094 -0.110 0.000 1.047 36 V CA 2.380 64.391 62.300 -0.482 0.000 1.015 36 V CB -0.825 30.693 31.823 -0.508 0.000 0.642 36 V HN 0.796 nan 8.190 nan 0.000 0.446 37 E N -0.273 119.894 120.200 -0.055 0.000 2.049 37 E HA -0.293 4.058 4.350 0.001 0.000 0.198 37 E C 2.296 178.927 176.600 0.051 0.000 1.007 37 E CA 1.992 58.403 56.400 0.018 0.000 0.809 37 E CB -0.119 29.591 29.700 0.017 0.000 0.749 37 E HN 0.364 nan 8.360 nan 0.000 0.450 38 M N 0.348 119.980 119.600 0.054 0.000 2.108 38 M HA -0.128 4.353 4.480 0.001 0.000 0.261 38 M C 2.203 178.567 176.300 0.107 0.000 1.066 38 M CA 1.389 56.735 55.300 0.077 0.000 1.107 38 M CB -1.114 31.533 32.600 0.078 0.000 1.356 38 M HN 0.076 nan 8.290 nan 0.000 0.406 39 R N 0.284 120.869 120.500 0.142 0.000 2.075 39 R HA -0.049 4.291 4.340 0.001 0.000 0.232 39 R C 2.244 178.647 176.300 0.171 0.000 1.126 39 R CA 0.891 57.102 56.100 0.185 0.000 0.963 39 R CB -1.401 29.088 30.300 0.316 0.000 0.858 39 R HN 0.334 nan 8.270 nan 0.000 0.435 40 L N 1.865 123.186 121.223 0.164 0.000 2.012 40 L HA -0.189 4.152 4.340 0.001 0.000 0.210 40 L C 1.879 178.850 176.870 0.168 0.000 1.073 40 L CA 1.937 56.897 54.840 0.200 0.000 0.748 40 L CB -0.401 41.790 42.059 0.221 0.000 0.891 40 L HN 0.017 nan 8.230 nan 0.000 0.431 41 K N -0.465 120.011 120.400 0.127 0.000 2.057 41 K HA -0.189 4.131 4.320 0.001 0.000 0.207 41 K C 1.950 178.618 176.600 0.112 0.000 1.049 41 K CA 1.921 58.272 56.287 0.107 0.000 0.931 41 K CB -0.222 32.326 32.500 0.080 0.000 0.714 41 K HN 0.513 nan 8.250 nan 0.000 0.440 42 E N 0.814 121.080 120.200 0.111 0.000 2.051 42 E HA -0.165 4.185 4.350 0.001 0.000 0.192 42 E C 2.048 178.716 176.600 0.114 0.000 0.991 42 E CA 1.095 57.557 56.400 0.103 0.000 0.799 42 E CB -0.170 29.588 29.700 0.097 0.000 0.748 42 E HN 0.260 nan 8.360 nan 0.000 0.449 43 I N 1.005 121.654 120.570 0.132 0.000 2.286 43 I HA -0.264 3.906 4.170 0.001 0.000 0.248 43 I C 2.307 178.512 176.117 0.147 0.000 1.115 43 I CA 1.042 62.424 61.300 0.136 0.000 1.392 43 I CB -0.177 37.917 38.000 0.156 0.000 1.065 43 I HN 0.117 nan 8.210 nan 0.000 0.418 44 I N 0.007 120.676 120.570 0.166 0.000 2.394 44 I HA -0.235 3.935 4.170 0.001 0.000 0.251 44 I C 2.548 178.786 176.117 0.203 0.000 1.136 44 I CA 0.955 62.371 61.300 0.194 0.000 1.425 44 I CB -0.326 37.796 38.000 0.204 0.000 1.079 44 I HN 0.312 nan 8.210 nan 0.000 0.425 45 Q N 0.417 120.309 119.800 0.153 0.000 2.079 45 Q HA -0.240 4.101 4.340 0.001 0.000 0.200 45 Q C 1.991 178.063 176.000 0.120 0.000 0.974 45 Q CA 1.394 57.275 55.803 0.129 0.000 0.840 45 Q CB -0.272 28.523 28.738 0.095 0.000 0.898 45 Q HN 0.565 nan 8.270 nan 0.000 0.430 46 E N 0.195 120.463 120.200 0.113 0.000 2.058 46 E HA -0.148 4.202 4.350 0.001 0.000 0.194 46 E C 2.007 178.674 176.600 0.112 0.000 0.997 46 E CA 1.221 57.679 56.400 0.097 0.000 0.801 46 E CB 0.232 29.985 29.700 0.088 0.000 0.746 46 E HN 0.080 nan 8.360 nan 0.000 0.450 47 V N 1.008 121.010 119.914 0.145 0.000 2.453 47 V HA -0.211 3.909 4.120 0.001 0.000 0.247 47 V C 2.382 178.624 176.094 0.246 0.000 1.048 47 V CA 1.567 63.971 62.300 0.175 0.000 1.049 47 V CB -0.581 31.336 31.823 0.158 0.000 0.672 47 V HN 0.441 nan 8.190 nan 0.000 0.457 48 A N -0.092 122.903 122.820 0.292 0.000 1.865 48 A HA -0.298 4.023 4.320 0.001 0.000 0.217 48 A C 2.337 179.973 177.584 0.087 0.000 1.191 48 A CA 2.366 54.543 52.037 0.232 0.000 0.623 48 A CB -0.576 18.529 19.000 0.175 0.000 0.826 48 A HN 0.486 nan 8.150 nan 0.000 0.444 49 K N -0.464 119.981 120.400 0.075 0.000 2.020 49 K HA -0.253 4.068 4.320 0.001 0.000 0.212 49 K C 2.153 178.767 176.600 0.022 0.000 1.050 49 K CA 1.957 58.266 56.287 0.036 0.000 0.929 49 K CB -0.226 32.300 32.500 0.042 0.000 0.714 49 K HN 0.647 nan 8.250 nan 0.000 0.443 50 E N -0.032 120.195 120.200 0.046 0.000 2.118 50 E HA -0.188 4.162 4.350 0.001 0.000 0.195 50 E C 1.135 177.735 176.600 0.000 0.000 0.992 50 E CA 0.966 57.387 56.400 0.034 0.000 0.804 50 E CB 0.136 29.873 29.700 0.061 0.000 0.741 50 E HN 0.157 nan 8.360 nan 0.000 0.458 51 L N 0.965 122.191 121.223 0.005 0.000 2.629 51 L HA 0.197 4.537 4.340 0.001 0.000 0.230 51 L C 0.123 176.827 176.870 -0.277 0.000 1.151 51 L CA 0.575 55.340 54.840 -0.125 0.000 0.924 51 L CB -0.329 41.769 42.059 0.066 0.000 1.137 51 L HN 0.086 nan 8.230 nan 0.000 0.457 52 R N -1.579 118.829 120.500 -0.154 0.000 3.422 52 R HA -0.140 4.201 4.340 0.001 0.000 0.267 52 R C -0.431 175.779 176.300 -0.150 0.000 1.074 52 R CA 0.148 56.163 56.100 -0.142 0.000 0.718 52 R CB -2.452 27.747 30.300 -0.169 0.000 1.157 52 R HN 0.073 nan 8.270 nan 0.000 0.440 53 V N 0.660 120.487 119.914 -0.146 0.000 2.513 53 V HA 0.212 4.332 4.120 0.001 0.000 0.299 53 V C 0.578 176.593 176.094 -0.132 0.000 1.035 53 V CA -0.616 61.558 62.300 -0.209 0.000 0.889 53 V CB 1.880 33.404 31.823 -0.497 0.000 0.988 53 V HN 0.204 nan 8.190 nan 0.000 0.440 54 E N 4.423 124.566 120.200 -0.096 0.000 2.167 54 E HA 0.417 4.767 4.350 0.001 0.000 0.284 54 E C -1.033 175.539 176.600 -0.047 0.000 1.016 54 E CA -0.522 55.849 56.400 -0.048 0.000 0.817 54 E CB 1.025 30.712 29.700 -0.022 0.000 1.080 54 E HN 0.609 nan 8.360 nan 0.000 0.397 55 I N 6.897 127.459 120.570 -0.013 0.000 2.297 55 I HA 0.103 4.274 4.170 0.001 0.000 0.291 55 I C 1.031 177.160 176.117 0.021 0.000 1.033 55 I CA -0.195 61.117 61.300 0.020 0.000 1.253 55 I CB 0.884 38.922 38.000 0.063 0.000 1.396 55 I HN 0.693 nan 8.210 nan 0.000 0.476 56 I N 4.049 124.632 120.570 0.022 0.000 2.584 56 I HA 0.013 4.183 4.170 0.001 0.000 0.255 56 I C 0.591 176.715 176.117 0.011 0.000 1.145 56 I CA 0.868 62.174 61.300 0.009 0.000 1.462 56 I CB 0.136 38.137 38.000 0.002 0.000 1.102 56 I HN 0.555 nan 8.210 nan 0.000 0.433 57 E N 0.605 120.822 120.200 0.028 0.000 2.381 57 E HA 0.489 4.840 4.350 0.001 0.000 0.286 57 E C -1.311 175.317 176.600 0.047 0.000 0.960 57 E CA -0.417 55.996 56.400 0.022 0.000 0.793 57 E CB 1.626 31.323 29.700 -0.004 0.000 1.225 57 E HN 0.052 nan 8.360 nan 0.000 0.420 58 M N 3.462 123.086 119.600 0.039 0.000 2.224 58 M HA 0.533 5.013 4.480 0.001 0.000 0.281 58 M C -1.815 174.503 176.300 0.029 0.000 1.025 58 M CA -0.379 54.950 55.300 0.048 0.000 0.954 58 M CB 1.625 34.259 32.600 0.057 0.000 1.639 58 M HN 0.519 nan 8.290 nan 0.000 0.461 59 Q N 1.834 121.655 119.800 0.034 0.000 2.495 59 Q HA 0.842 5.183 4.340 0.001 0.000 0.287 59 Q C -1.358 174.671 176.000 0.049 0.000 1.078 59 Q CA -0.308 55.505 55.803 0.016 0.000 0.793 59 Q CB 2.757 31.472 28.738 -0.037 0.000 1.459 59 Q HN 0.765 nan 8.270 nan 0.000 0.422 60 T N -1.456 113.124 114.554 0.043 0.000 2.900 60 T HA 0.800 5.151 4.350 0.001 0.000 0.303 60 T C -1.167 173.576 174.700 0.072 0.000 1.142 60 T CA -0.868 61.276 62.100 0.072 0.000 1.007 60 T CB 1.623 70.520 68.868 0.049 0.000 1.156 60 T HN 0.593 nan 8.240 nan 0.000 0.490 61 D N -0.199 120.270 120.400 0.116 0.000 2.585 61 D HA 0.423 5.063 4.640 0.001 0.000 0.254 61 D C 1.079 177.444 176.300 0.108 0.000 1.067 61 D CA -0.984 53.077 54.000 0.102 0.000 1.090 61 D CB 0.833 41.700 40.800 0.111 0.000 1.408 61 D HN 0.334 nan 8.370 nan 0.000 0.554 62 K N -0.315 120.139 120.400 0.091 0.000 2.107 62 K HA -0.155 4.165 4.320 0.001 0.000 0.211 62 K C 0.439 177.082 176.600 0.071 0.000 1.049 62 K CA 2.047 58.376 56.287 0.071 0.000 0.927 62 K CB -0.442 32.095 32.500 0.060 0.000 0.714 62 K HN 0.751 nan 8.250 nan 0.000 0.452 63 D N -1.382 119.069 120.400 0.085 0.000 2.650 63 D HA 0.117 4.758 4.640 0.001 0.000 0.265 63 D C -0.594 175.575 176.300 -0.218 0.000 1.339 63 D CA -0.426 53.558 54.000 -0.027 0.000 0.816 63 D CB -0.328 40.422 40.800 -0.083 0.000 1.091 63 D HN 0.121 nan 8.370 nan 0.000 0.483 64 H N -0.454 118.636 119.070 0.034 0.000 3.046 64 H HA 0.570 5.126 4.556 0.001 0.000 0.363 64 H C -1.387 173.870 175.328 -0.118 0.000 1.203 64 H CA -0.743 55.264 56.048 -0.068 0.000 1.169 64 H CB 2.508 32.240 29.762 -0.049 0.000 1.851 64 H HN 0.072 nan 8.280 nan 0.000 0.546 65 I N 2.292 122.715 120.570 -0.245 0.000 2.466 65 I HA 0.348 4.518 4.170 0.001 0.000 0.289 65 I C -1.110 174.742 176.117 -0.442 0.000 1.026 65 I CA -0.343 60.752 61.300 -0.340 0.000 1.078 65 I CB 0.817 38.443 38.000 -0.622 0.000 1.249 65 I HN 0.642 nan 8.210 nan 0.000 0.429 66 H N 7.802 126.760 119.070 -0.187 0.000 2.469 66 H HA 0.588 5.144 4.556 0.001 0.000 0.342 66 H C -0.884 174.429 175.328 -0.025 0.000 1.115 66 H CA -0.641 55.375 56.048 -0.052 0.000 1.204 66 H CB 2.218 32.029 29.762 0.081 0.000 1.492 66 H HN 0.437 nan 8.280 nan 0.000 0.499 67 I N 3.620 124.288 120.570 0.164 0.000 2.619 67 I HA 0.093 4.263 4.170 0.001 0.000 0.292 67 I C -1.044 175.233 176.117 0.266 0.000 1.100 67 I CA -0.874 60.530 61.300 0.174 0.000 1.043 67 I CB 2.787 40.889 38.000 0.169 0.000 1.239 67 I HN 0.204 nan 8.210 nan 0.000 0.420 68 L N 6.542 127.878 121.223 0.190 0.000 2.318 68 L HA 0.846 5.186 4.340 0.001 0.000 0.277 68 L C -0.510 176.438 176.870 0.130 0.000 1.008 68 L CA -0.006 54.935 54.840 0.168 0.000 0.846 68 L CB 1.016 43.119 42.059 0.073 0.000 1.220 68 L HN 0.703 nan 8.230 nan 0.000 0.423 69 A N 3.202 126.118 122.820 0.160 0.000 2.413 69 A HA 0.685 5.006 4.320 0.001 0.000 0.307 69 A C -1.446 176.204 177.584 0.110 0.000 1.087 69 A CA -0.640 51.441 52.037 0.074 0.000 0.750 69 A CB 1.290 20.262 19.000 -0.046 0.000 1.296 69 A HN 0.577 nan 8.150 nan 0.000 0.423 70 D N 1.133 121.561 120.400 0.048 0.000 2.329 70 D HA 0.609 5.249 4.640 0.001 0.000 0.232 70 D C -0.966 175.396 176.300 0.103 0.000 1.088 70 D CA 0.123 54.187 54.000 0.106 0.000 0.835 70 D CB 0.529 41.373 40.800 0.074 0.000 1.078 70 D HN 0.371 nan 8.370 nan 0.000 0.495 71 I N 2.357 123.051 120.570 0.207 0.000 2.533 71 I HA 0.154 4.325 4.170 0.001 0.000 0.290 71 I C 0.076 176.238 176.117 0.075 0.000 1.056 71 I CA -1.057 60.320 61.300 0.128 0.000 1.057 71 I CB 2.065 40.128 38.000 0.106 0.000 1.240 71 I HN 0.226 nan 8.210 nan 0.000 0.423 72 D N 8.639 128.997 120.400 -0.069 0.000 2.472 72 D HA 0.021 4.661 4.640 0.001 0.000 0.248 72 D C -1.461 174.675 176.300 -0.272 0.000 1.174 72 D CA -1.220 52.485 54.000 -0.492 0.000 0.883 72 D CB 1.540 42.221 40.800 -0.198 0.000 1.149 72 D HN 0.282 nan 8.370 nan 0.000 0.488 73 P HA -0.111 nan 4.420 nan 0.000 0.218 73 P C 1.187 178.441 177.300 -0.076 0.000 1.149 73 P CA 0.655 63.673 63.100 -0.136 0.000 0.817 73 P CB 0.327 31.952 31.700 -0.125 0.000 0.785 74 S N -0.900 114.747 115.700 -0.088 0.000 2.402 74 S HA -0.086 4.384 4.470 0.001 0.000 0.229 74 S C 1.612 176.240 174.600 0.046 0.000 1.021 74 S CA 0.680 58.874 58.200 -0.010 0.000 0.974 74 S CB -0.978 62.231 63.200 0.015 0.000 0.800 74 S HN 0.094 nan 8.310 nan 0.000 0.484 75 F N 1.960 121.859 119.950 -0.085 0.000 2.098 75 F HA 0.317 4.844 4.527 0.001 0.000 0.294 75 F C 1.142 176.917 175.800 -0.042 0.000 1.107 75 F CA 1.304 59.275 58.000 -0.048 0.000 1.234 75 F CB -0.421 38.556 39.000 -0.038 0.000 1.002 75 F HN 0.283 nan 8.300 nan 0.000 0.472 76 G N 0.110 108.902 108.800 -0.014 0.000 3.363 76 G HA2 -0.101 3.860 3.960 0.001 0.000 0.685 76 G HA3 -0.101 3.860 3.960 0.001 0.000 0.685 76 G C 0.144 174.996 174.900 -0.081 0.000 1.199 76 G CA -0.341 44.686 45.100 -0.121 0.000 0.946 76 G HN 0.653 nan 8.290 nan 0.000 0.558 77 V N 4.389 124.212 119.914 -0.151 0.000 2.287 77 V HA -0.214 3.907 4.120 0.001 0.000 0.248 77 V C 2.746 178.782 176.094 -0.096 0.000 1.053 77 V CA 2.846 65.010 62.300 -0.228 0.000 1.027 77 V CB -0.401 30.965 31.823 -0.763 0.000 0.646 77 V HN 0.786 nan 8.190 nan 0.000 0.447 78 M N -0.062 119.448 119.600 -0.150 0.000 2.149 78 M HA -0.165 4.315 4.480 0.001 0.000 0.261 78 M C 2.158 178.374 176.300 -0.140 0.000 1.064 78 M CA 2.390 57.605 55.300 -0.142 0.000 1.102 78 M CB -1.490 31.021 32.600 -0.147 0.000 1.369 78 M HN 0.425 nan 8.290 nan 0.000 0.408 79 K N 0.218 120.515 120.400 -0.173 0.000 2.097 79 K HA -0.157 4.164 4.320 0.001 0.000 0.206 79 K C 1.805 178.395 176.600 -0.017 0.000 1.049 79 K CA 1.158 57.312 56.287 -0.221 0.000 0.933 79 K CB -0.504 31.643 32.500 -0.587 0.000 0.717 79 K HN 0.172 nan 8.250 nan 0.000 0.442 80 F N 0.828 120.773 119.950 -0.009 0.000 2.113 80 F HA -0.041 4.486 4.527 0.001 0.000 0.297 80 F C 1.630 177.429 175.800 -0.003 0.000 1.103 80 F CA 1.401 59.468 58.000 0.112 0.000 1.248 80 F CB -0.339 38.749 39.000 0.146 0.000 0.999 80 F HN -0.018 nan 8.300 nan 0.000 0.475 81 I N 1.307 121.739 120.570 -0.229 0.000 2.127 81 I HA -0.373 3.798 4.170 0.001 0.000 0.241 81 I C 2.610 178.413 176.117 -0.523 0.000 1.075 81 I CA 2.123 63.146 61.300 -0.461 0.000 1.334 81 I CB -0.685 37.154 38.000 -0.269 0.000 1.040 81 I HN 0.215 nan 8.210 nan 0.000 0.405 82 K N 0.332 120.528 120.400 -0.340 0.000 2.097 82 K HA -0.136 4.185 4.320 0.001 0.000 0.206 82 K C 1.878 178.322 176.600 -0.260 0.000 1.049 82 K CA 1.873 57.981 56.287 -0.298 0.000 0.933 82 K CB -0.687 31.693 32.500 -0.201 0.000 0.717 82 K HN 0.167 nan 8.250 nan 0.000 0.442 83 T N 1.218 115.643 114.554 -0.215 0.000 2.737 83 T HA -0.049 4.301 4.350 0.001 0.000 0.265 83 T C 2.145 176.733 174.700 -0.187 0.000 1.038 83 T CA 1.406 63.425 62.100 -0.135 0.000 1.144 83 T CB -0.318 68.531 68.868 -0.031 0.000 0.866 83 T HN 0.483 nan 8.240 nan 0.000 0.434 84 A N 1.727 124.328 122.820 -0.364 0.000 1.902 84 A HA -0.123 4.197 4.320 0.001 0.000 0.217 84 A C 2.260 179.679 177.584 -0.274 0.000 1.181 84 A CA 1.584 53.417 52.037 -0.340 0.000 0.623 84 A CB -0.384 18.260 19.000 -0.594 0.000 0.818 84 A HN 0.455 nan 8.150 nan 0.000 0.443 85 K N -0.899 119.162 120.400 -0.565 0.000 2.031 85 K HA -0.020 4.301 4.320 0.001 0.000 0.205 85 K C 2.217 178.803 176.600 -0.023 0.000 1.049 85 K CA 0.952 56.894 56.287 -0.574 0.000 0.939 85 K CB -0.459 31.426 32.500 -1.026 0.000 0.717 85 K HN 0.431 nan 8.250 nan 0.000 0.438 86 G N 1.511 110.251 108.800 -0.100 0.000 2.446 86 G HA2 -0.295 3.665 3.960 0.001 0.000 0.217 86 G HA3 -0.295 3.665 3.960 0.001 0.000 0.217 86 G C 1.528 176.449 174.900 0.035 0.000 1.168 86 G CA 0.756 45.848 45.100 -0.014 0.000 0.771 86 G HN 0.209 nan 8.290 nan 0.000 0.551 87 R N 0.664 121.178 120.500 0.024 0.000 2.075 87 R HA -0.080 4.260 4.340 0.001 0.000 0.232 87 R C 2.965 179.326 176.300 0.102 0.000 1.126 87 R CA 1.817 57.947 56.100 0.051 0.000 0.963 87 R CB -0.304 30.022 30.300 0.044 0.000 0.858 87 R HN 0.485 nan 8.270 nan 0.000 0.435 88 S N -0.553 115.248 115.700 0.169 0.000 2.399 88 S HA -0.135 4.336 4.470 0.001 0.000 0.231 88 S C 2.057 176.798 174.600 0.234 0.000 1.022 88 S CA 1.501 59.860 58.200 0.264 0.000 0.983 88 S CB -0.282 63.175 63.200 0.428 0.000 0.803 88 S HN 0.336 nan 8.310 nan 0.000 0.480 89 S N 1.485 117.321 115.700 0.227 0.000 2.355 89 S HA -0.048 4.422 4.470 0.001 0.000 0.222 89 S C 2.241 176.832 174.600 -0.015 0.000 1.031 89 S CA 0.647 58.850 58.200 0.006 0.000 0.993 89 S CB -0.485 62.719 63.200 0.006 0.000 0.859 89 S HN 0.481 nan 8.310 nan 0.000 0.453 90 R N 0.708 121.221 120.500 0.021 0.000 2.082 90 R HA -0.022 4.319 4.340 0.001 0.000 0.234 90 R C 2.339 178.648 176.300 0.015 0.000 1.136 90 R CA 1.903 58.007 56.100 0.007 0.000 0.935 90 R CB -1.052 29.256 30.300 0.013 0.000 0.842 90 R HN 0.536 nan 8.270 nan 0.000 0.430 91 I N 1.035 121.630 120.570 0.042 0.000 2.163 91 I HA -0.324 3.846 4.170 0.001 0.000 0.243 91 I C 2.437 178.592 176.117 0.063 0.000 1.085 91 I CA 1.258 62.587 61.300 0.047 0.000 1.347 91 I CB -0.337 37.704 38.000 0.069 0.000 1.044 91 I HN 0.168 nan 8.210 nan 0.000 0.408 92 L N 0.122 121.407 121.223 0.104 0.000 2.083 92 L HA -0.182 4.159 4.340 0.001 0.000 0.209 92 L C 2.667 179.620 176.870 0.137 0.000 1.083 92 L CA 1.360 56.316 54.840 0.193 0.000 0.752 92 L CB -0.486 41.657 42.059 0.139 0.000 0.899 92 L HN 0.153 nan 8.230 nan 0.000 0.433 93 R N -0.708 119.799 120.500 0.012 0.000 2.189 93 R HA -0.109 4.232 4.340 0.001 0.000 0.218 93 R C 2.261 178.548 176.300 -0.022 0.000 1.074 93 R CA 0.752 56.835 56.100 -0.027 0.000 0.991 93 R CB -0.048 30.209 30.300 -0.070 0.000 0.883 93 R HN 0.469 nan 8.270 nan 0.000 0.457 94 Q N 0.001 119.787 119.800 -0.024 0.000 2.137 94 Q HA -0.107 4.234 4.340 0.001 0.000 0.198 94 Q C 1.485 177.428 176.000 -0.095 0.000 0.960 94 Q CA 1.123 56.899 55.803 -0.045 0.000 0.847 94 Q CB 0.278 28.994 28.738 -0.037 0.000 0.915 94 Q HN 0.404 nan 8.270 nan 0.000 0.448 95 E N -0.546 119.564 120.200 -0.151 0.000 2.230 95 E HA -0.017 4.333 4.350 0.001 0.000 0.192 95 E C -0.432 175.805 176.600 -0.606 0.000 0.987 95 E CA 0.356 56.517 56.400 -0.399 0.000 0.841 95 E CB 0.365 29.738 29.700 -0.545 0.000 0.783 95 E HN 0.121 nan 8.360 nan 0.000 0.481 96 F N 0.924 120.847 119.950 -0.046 0.000 2.366 96 F HA 0.215 4.743 4.527 0.001 0.000 0.366 96 F C 0.915 176.649 175.800 -0.111 0.000 1.096 96 F CA -0.846 57.117 58.000 -0.063 0.000 1.060 96 F CB 1.008 39.915 39.000 -0.154 0.000 1.282 96 F HN -0.201 nan 8.300 nan 0.000 0.450 97 N N 1.988 120.763 118.700 0.125 0.000 2.061 97 N HA -0.274 4.467 4.740 0.001 0.000 0.193 97 N C 2.250 177.805 175.510 0.075 0.000 1.030 97 N CA 1.881 54.980 53.050 0.082 0.000 0.856 97 N CB -0.187 38.354 38.487 0.090 0.000 1.023 97 N HN 0.644 nan 8.380 nan 0.000 0.424 98 H N -0.483 118.635 119.070 0.081 0.000 2.543 98 H HA -0.025 4.531 4.556 0.001 0.000 0.286 98 H C 1.693 177.035 175.328 0.023 0.000 1.037 98 H CA 0.737 56.812 56.048 0.044 0.000 1.250 98 H CB -0.424 29.361 29.762 0.038 0.000 1.373 98 H HN 0.338 nan 8.280 nan 0.000 0.580 99 L N 0.022 120.990 121.223 -0.424 0.000 2.307 99 L HA 0.045 4.385 4.340 0.001 0.000 0.211 99 L C 2.741 179.517 176.870 -0.158 0.000 1.099 99 L CA 0.537 55.180 54.840 -0.328 0.000 0.816 99 L CB -0.077 41.763 42.059 -0.364 0.000 0.952 99 L HN 0.145 nan 8.230 nan 0.000 0.455 100 K N -0.029 120.312 120.400 -0.098 0.000 2.211 100 K HA -0.072 4.249 4.320 0.001 0.000 0.201 100 K C 1.982 178.566 176.600 -0.027 0.000 1.052 100 K CA 1.515 57.767 56.287 -0.058 0.000 0.973 100 K CB 0.271 32.748 32.500 -0.038 0.000 0.766 100 K HN 0.318 nan 8.250 nan 0.000 0.466 101 T N -1.825 112.725 114.554 -0.006 0.000 3.031 101 T HA 0.136 4.486 4.350 0.001 0.000 0.254 101 T C 1.631 176.344 174.700 0.022 0.000 1.060 101 T CA 0.152 62.259 62.100 0.013 0.000 1.135 101 T CB 0.195 69.080 68.868 0.028 0.000 0.896 101 T HN -0.091 nan 8.240 nan 0.000 0.472 102 K N 0.706 121.123 120.400 0.029 0.000 2.426 102 K HA 0.402 4.723 4.320 0.001 0.000 0.193 102 K C 0.134 176.768 176.600 0.057 0.000 1.028 102 K CA 0.152 56.464 56.287 0.042 0.000 1.047 102 K CB 0.065 32.602 32.500 0.063 0.000 0.821 102 K HN 0.455 nan 8.250 nan 0.000 0.513 103 L N 0.904 122.148 121.223 0.035 0.000 2.445 103 L HA 0.256 4.597 4.340 0.001 0.000 0.262 103 L C -1.767 175.111 176.870 0.013 0.000 0.974 103 L CA -1.553 53.322 54.840 0.058 0.000 0.822 103 L CB 2.715 44.769 42.059 -0.009 0.000 1.339 103 L HN -0.225 nan 8.230 nan 0.000 0.409 104 P HA -0.029 nan 4.420 nan 0.000 0.222 104 P C 0.204 177.473 177.300 -0.051 0.000 1.153 104 P CA 0.892 63.992 63.100 0.000 0.000 0.798 104 P CB 0.329 32.046 31.700 0.028 0.000 0.796 105 T N -4.202 110.294 114.554 -0.095 0.000 2.843 105 T HA 0.355 4.705 4.350 0.001 0.000 0.302 105 T C 0.277 174.846 174.700 -0.219 0.000 1.232 105 T CA -0.799 61.219 62.100 -0.136 0.000 1.009 105 T CB 1.384 70.183 68.868 -0.114 0.000 1.254 105 T HN -0.153 nan 8.240 nan 0.000 0.504 106 L N -0.414 120.606 121.223 -0.339 0.000 2.162 106 L HA 0.522 4.862 4.340 0.001 0.000 0.205 106 L C 0.234 176.733 176.870 -0.618 0.000 1.086 106 L CA 0.600 55.072 54.840 -0.613 0.000 0.778 106 L CB -0.544 40.938 42.059 -0.962 0.000 0.928 106 L HN 0.774 nan 8.230 nan 0.000 0.446 107 W N -0.856 120.394 121.300 -0.082 0.000 2.901 107 W HA 0.548 5.208 4.660 0.001 0.000 0.436 107 W C 0.500 176.936 176.519 -0.137 0.000 1.613 107 W CA -0.211 57.081 57.345 -0.090 0.000 1.538 107 W CB -0.006 29.358 29.460 -0.161 0.000 1.983 107 W HN -0.066 nan 8.180 nan 0.000 0.692 108 T N -2.355 112.304 114.554 0.175 0.000 2.807 108 T HA 0.243 4.593 4.350 0.001 0.000 0.277 108 T C 0.109 174.800 174.700 -0.014 0.000 1.006 108 T CA -0.649 61.464 62.100 0.022 0.000 1.006 108 T CB 0.991 69.866 68.868 0.011 0.000 1.274 108 T HN 0.509 nan 8.240 nan 0.000 0.569 109 N N -0.263 118.415 118.700 -0.037 0.000 2.398 109 N HA 0.165 4.905 4.740 0.001 0.000 0.188 109 N C 0.378 175.851 175.510 -0.061 0.000 1.122 109 N CA -0.231 52.785 53.050 -0.057 0.000 0.866 109 N CB 0.149 38.609 38.487 -0.046 0.000 0.970 109 N HN 0.690 nan 8.380 nan 0.000 0.462 110 S N -0.527 115.150 115.700 -0.039 0.000 2.689 110 S HA 0.808 5.279 4.470 0.001 0.000 0.306 110 S C -0.245 174.355 174.600 -0.001 0.000 1.104 110 S CA -0.493 57.695 58.200 -0.019 0.000 0.973 110 S CB 1.602 64.812 63.200 0.016 0.000 1.121 110 S HN 0.509 nan 8.310 nan 0.000 0.523 111 C N -0.545 118.774 119.300 0.031 0.000 3.312 111 C HA 0.832 5.292 4.460 0.001 0.000 0.332 111 C C -1.279 173.791 174.990 0.134 0.000 1.340 111 C CA -1.233 57.848 59.018 0.105 0.000 1.265 111 C CB 0.019 27.797 27.740 0.064 0.000 1.563 111 C HN 1.012 nan 8.230 nan 0.000 0.471 112 F N 1.573 121.527 119.950 0.007 0.000 2.458 112 F HA 0.882 5.410 4.527 0.001 0.000 0.336 112 F C -0.696 175.086 175.800 -0.029 0.000 1.114 112 F CA -0.970 57.013 58.000 -0.029 0.000 0.987 112 F CB 0.866 39.820 39.000 -0.075 0.000 1.130 112 F HN 0.650 nan 8.300 nan 0.000 0.458 113 I N 5.168 125.376 120.570 -0.603 0.000 2.512 113 I HA 0.300 4.470 4.170 0.001 0.000 0.287 113 I C -0.986 174.878 176.117 -0.421 0.000 1.069 113 I CA -0.613 60.501 61.300 -0.310 0.000 1.056 113 I CB 2.016 39.941 38.000 -0.125 0.000 1.229 113 I HN 0.551 nan 8.210 nan 0.000 0.429 114 S N 4.149 119.776 115.700 -0.121 0.000 2.672 114 S HA 0.488 4.958 4.470 0.001 0.000 0.291 114 S C -0.207 174.475 174.600 0.138 0.000 1.145 114 S CA -0.519 57.672 58.200 -0.014 0.000 1.013 114 S CB 1.171 64.429 63.200 0.096 0.000 1.017 114 S HN 0.694 nan 8.310 nan 0.000 0.487 115 T N 1.822 116.413 114.554 0.062 0.000 2.926 115 T HA 0.603 4.954 4.350 0.001 0.000 0.307 115 T C -0.002 174.677 174.700 -0.034 0.000 1.059 115 T CA -0.480 61.577 62.100 -0.073 0.000 1.122 115 T CB 0.687 69.489 68.868 -0.110 0.000 0.972 115 T HN 0.449 nan 8.240 nan 0.000 0.545 116 V N 1.190 121.053 119.914 -0.086 0.000 2.971 116 V HA 0.878 4.999 4.120 0.001 0.000 0.309 116 V C 0.468 176.522 176.094 -0.066 0.000 1.130 116 V CA -0.734 61.544 62.300 -0.038 0.000 0.964 116 V CB 2.103 33.925 31.823 -0.003 0.000 1.029 116 V HN 1.368 nan 8.190 nan 0.000 0.427 117 G N 0.779 109.553 108.800 -0.044 0.000 2.725 117 G HA2 0.560 4.520 3.960 0.001 0.000 0.288 117 G HA3 0.560 4.520 3.960 0.001 0.000 0.288 117 G C 0.707 175.579 174.900 -0.046 0.000 1.399 117 G CA 0.065 45.137 45.100 -0.045 0.000 0.859 117 G HN 1.014 nan 8.290 nan 0.000 0.479 118 G N -0.749 108.018 108.800 -0.056 0.000 2.448 118 G HA2 0.359 4.320 3.960 0.001 0.000 0.219 118 G HA3 0.359 4.320 3.960 0.001 0.000 0.219 118 G C 0.753 175.624 174.900 -0.049 0.000 1.127 118 G CA 1.743 46.805 45.100 -0.063 0.000 0.766 118 G HN 1.239 nan 8.290 nan 0.000 0.552 119 A N 0.314 123.109 122.820 -0.043 0.000 2.374 119 A HA 0.756 5.076 4.320 0.001 0.000 0.317 119 A C -2.292 175.280 177.584 -0.020 0.000 1.094 119 A CA -1.419 50.597 52.037 -0.034 0.000 0.765 119 A CB 1.634 20.607 19.000 -0.045 0.000 1.268 119 A HN 0.107 nan 8.150 nan 0.000 0.438 120 P HA 0.142 nan 4.420 nan 0.000 0.272 120 P C 0.906 178.210 177.300 0.006 0.000 1.240 120 P CA -0.491 62.609 63.100 0.000 0.000 0.791 120 P CB 0.727 32.430 31.700 0.005 0.000 0.978 121 L N 1.875 123.105 121.223 0.012 0.000 1.971 121 L HA -0.261 4.079 4.340 0.001 0.000 0.215 121 L C 2.365 179.250 176.870 0.024 0.000 1.072 121 L CA 2.473 57.324 54.840 0.018 0.000 0.758 121 L CB -1.297 40.775 42.059 0.021 0.000 0.889 121 L HN 0.521 nan 8.230 nan 0.000 0.433 122 N N -0.718 117.996 118.700 0.024 0.000 2.137 122 N HA -0.196 4.545 4.740 0.001 0.000 0.190 122 N C 1.690 177.222 175.510 0.037 0.000 1.017 122 N CA 2.203 55.270 53.050 0.029 0.000 0.859 122 N CB -0.982 37.519 38.487 0.024 0.000 1.002 122 N HN 0.375 nan 8.380 nan 0.000 0.428 123 V N 1.447 121.381 119.914 0.033 0.000 2.237 123 V HA -0.186 3.935 4.120 0.001 0.000 0.245 123 V C 2.823 178.959 176.094 0.069 0.000 1.046 123 V CA 1.435 63.761 62.300 0.043 0.000 1.007 123 V CB -0.541 31.296 31.823 0.022 0.000 0.638 123 V HN 0.144 nan 8.190 nan 0.000 0.445 124 V N 0.055 119.995 119.914 0.044 0.000 2.392 124 V HA -0.318 3.803 4.120 0.001 0.000 0.249 124 V C 2.400 178.564 176.094 0.117 0.000 1.059 124 V CA 2.390 64.725 62.300 0.059 0.000 1.051 124 V CB -0.790 31.041 31.823 0.013 0.000 0.658 124 V HN 0.568 nan 8.190 nan 0.000 0.455 125 K N -0.686 119.762 120.400 0.079 0.000 2.097 125 K HA -0.199 4.121 4.320 0.001 0.000 0.205 125 K C 2.348 178.995 176.600 0.078 0.000 1.050 125 K CA 1.218 57.548 56.287 0.072 0.000 0.938 125 K CB -0.058 32.470 32.500 0.046 0.000 0.718 125 K HN 0.375 nan 8.250 nan 0.000 0.442 126 Q N -0.180 119.670 119.800 0.083 0.000 1.990 126 Q HA -0.209 4.132 4.340 0.001 0.000 0.200 126 Q C 1.967 178.019 176.000 0.087 0.000 0.980 126 Q CA 1.703 57.548 55.803 0.070 0.000 0.832 126 Q CB -0.630 28.147 28.738 0.065 0.000 0.897 126 Q HN 0.461 nan 8.270 nan 0.000 0.427 127 Y N 1.223 121.527 120.300 0.006 0.000 2.132 127 Y HA -0.276 4.275 4.550 0.001 0.000 0.280 127 Y C 2.046 177.948 175.900 0.004 0.000 1.193 127 Y CA 1.704 59.808 58.100 0.006 0.000 1.157 127 Y CB -0.377 38.088 38.460 0.009 0.000 0.966 127 Y HN 0.063 nan 8.280 nan 0.000 0.511 128 I N 0.639 121.289 120.570 0.132 0.000 2.202 128 I HA -0.282 3.888 4.170 0.001 0.000 0.242 128 I C 2.460 178.543 176.117 -0.058 0.000 1.091 128 I CA 1.927 63.247 61.300 0.033 0.000 1.368 128 I CB -0.580 37.486 38.000 0.109 0.000 1.058 128 I HN 0.418 nan 8.210 nan 0.000 0.410 129 E N 0.476 120.660 120.200 -0.025 0.000 2.338 129 E HA -0.183 4.167 4.350 0.001 0.000 0.197 129 E C 1.198 177.759 176.600 -0.066 0.000 1.007 129 E CA 0.864 57.244 56.400 -0.034 0.000 0.849 129 E CB -0.323 29.370 29.700 -0.011 0.000 0.774 129 E HN 0.401 nan 8.360 nan 0.000 0.506 130 N N 0.801 119.436 118.700 -0.107 0.000 2.449 130 N HA -0.041 4.699 4.740 0.001 0.000 0.191 130 N C 0.366 175.774 175.510 -0.170 0.000 1.161 130 N CA 0.338 53.312 53.050 -0.126 0.000 0.863 130 N CB 0.297 38.703 38.487 -0.136 0.000 0.980 130 N HN 0.153 nan 8.380 nan 0.000 0.458 131 Q N 0.490 120.181 119.800 -0.181 0.000 2.259 131 Q HA 0.110 4.451 4.340 0.001 0.000 0.228 131 Q C -0.720 175.221 176.000 -0.098 0.000 0.909 131 Q CA 0.303 56.003 55.803 -0.171 0.000 0.948 131 Q CB -0.102 28.531 28.738 -0.175 0.000 1.041 131 Q HN 0.139 nan 8.270 nan 0.000 0.445 132 Q N -0.002 119.750 119.800 -0.079 0.000 3.122 132 Q HA 0.438 4.778 4.340 0.001 0.000 0.282 132 Q C -0.995 174.977 176.000 -0.047 0.000 0.947 132 Q CA -0.409 55.363 55.803 -0.053 0.000 0.812 132 Q CB 0.840 29.554 28.738 -0.040 0.000 1.333 132 Q HN 0.113 nan 8.270 nan 0.000 0.430 133 N N 0.000 118.671 118.700 -0.049 0.000 1.763 133 N HA 0.000 4.740 4.740 0.001 0.000 0.220 133 N CA 0.000 53.027 53.050 -0.039 0.000 0.885 133 N CB 0.000 38.462 38.487 -0.041 0.000 1.341 133 N HN 0.000 nan 8.380 nan 0.000 0.667