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 2vof_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSXAESELXH IHSLAEHYLQ YVLQVPAFEX APSQACRVLQ RVAFSVQKEV DATA SEQUENCE EKNLKSYLDD FHVESIDTAR IIFNQVXEKE FEDGIINWGR IVTIFAFGGV DATA SEQUENCE LLKKLKQEXX XXXXSAYKQV SSFVAEFIXN NTGEWIRQNG GWEDGFIKKF DATA SEQUENCE EP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.978 3.960 0.031 0.000 0.244 -1 G C 0.000 174.917 174.900 0.028 0.000 0.946 -1 G CA 0.000 45.115 45.100 0.026 0.000 0.502 3 E N 1.490 121.723 120.200 0.054 0.000 2.051 3 E HA -0.162 4.207 4.350 0.031 0.000 0.192 3 E C 2.209 178.858 176.600 0.083 0.000 0.991 3 E CA 2.002 58.437 56.400 0.058 0.000 0.799 3 E CB -0.162 29.565 29.700 0.045 0.000 0.748 3 E HN 0.747 nan 8.360 nan 0.000 0.449 4 S N 1.035 116.790 115.700 0.091 0.000 2.368 4 S HA -0.191 4.297 4.470 0.031 0.000 0.225 4 S C 1.859 176.569 174.600 0.184 0.000 1.030 4 S CA 1.050 59.322 58.200 0.119 0.000 0.999 4 S CB -0.317 62.949 63.200 0.111 0.000 0.844 4 S HN 0.219 nan 8.310 nan 0.000 0.459 5 E N 0.878 121.186 120.200 0.181 0.000 2.051 5 E HA -0.025 4.344 4.350 0.031 0.000 0.192 5 E C 0.972 177.713 176.600 0.235 0.000 0.991 5 E CA 0.636 57.176 56.400 0.232 0.000 0.799 5 E CB -0.291 29.512 29.700 0.172 0.000 0.748 5 E HN 0.415 nan 8.360 nan 0.000 0.449 9 I N 1.445 122.142 120.570 0.212 0.000 2.208 9 I HA -0.304 3.884 4.170 0.031 0.000 0.245 9 I C 2.414 178.628 176.117 0.161 0.000 1.097 9 I CA 1.985 63.369 61.300 0.141 0.000 1.363 9 I CB -0.427 37.724 38.000 0.252 0.000 1.051 9 I HN 0.458 nan 8.210 nan 0.000 0.413 10 H N 0.147 119.244 119.070 0.045 0.000 2.353 10 H HA -0.151 4.419 4.556 0.024 0.000 0.300 10 H C 2.468 177.762 175.328 -0.057 0.000 1.090 10 H CA 1.475 57.516 56.048 -0.012 0.000 1.327 10 H CB 0.354 30.100 29.762 -0.027 0.000 1.383 10 H HN 0.238 nan 8.280 nan 0.000 0.508 11 S N 0.588 116.239 115.700 -0.081 0.000 2.359 11 S HA -0.145 4.343 4.470 0.031 0.000 0.224 11 S C 2.327 176.808 174.600 -0.198 0.000 1.035 11 S CA 1.088 59.152 58.200 -0.228 0.000 1.018 11 S CB -0.251 62.923 63.200 -0.043 0.000 0.876 11 S HN 0.313 nan 8.310 nan 0.000 0.448 12 L N 1.068 122.254 121.223 -0.060 0.000 2.046 12 L HA -0.170 4.189 4.340 0.031 0.000 0.208 12 L C 2.777 179.665 176.870 0.029 0.000 1.077 12 L CA 1.279 56.052 54.840 -0.111 0.000 0.747 12 L CB -0.682 41.119 42.059 -0.430 0.000 0.896 12 L HN 0.324 nan 8.230 nan 0.000 0.432 13 A N -0.166 122.793 122.820 0.230 0.000 1.883 13 A HA -0.244 4.094 4.320 0.031 0.000 0.217 13 A C 2.167 179.832 177.584 0.136 0.000 1.186 13 A CA 1.859 54.102 52.037 0.344 0.000 0.624 13 A CB -0.505 18.637 19.000 0.238 0.000 0.822 13 A HN 0.459 nan 8.150 nan 0.000 0.444 14 E N -1.048 119.090 120.200 -0.103 0.000 2.058 14 E HA -0.209 4.160 4.350 0.031 0.000 0.194 14 E C 2.030 178.659 176.600 0.048 0.000 0.997 14 E CA 1.376 57.690 56.400 -0.143 0.000 0.801 14 E CB -0.316 29.137 29.700 -0.412 0.000 0.746 14 E HN 0.705 nan 8.360 nan 0.000 0.450 15 H N -0.936 118.187 119.070 0.088 0.000 2.423 15 H HA -0.127 4.445 4.556 0.027 0.000 0.297 15 H C 1.901 177.291 175.328 0.102 0.000 1.075 15 H CA 1.168 57.257 56.048 0.070 0.000 1.342 15 H CB -0.417 29.350 29.762 0.009 0.000 1.395 15 H HN 0.274 nan 8.280 nan 0.000 0.530 16 Y N 1.505 121.883 120.300 0.130 0.000 2.163 16 Y HA -0.146 4.421 4.550 0.029 0.000 0.288 16 Y C 2.431 178.463 175.900 0.220 0.000 1.136 16 Y CA 1.081 59.260 58.100 0.132 0.000 1.147 16 Y CB -0.578 37.919 38.460 0.061 0.000 0.987 16 Y HN 0.011 nan 8.280 nan 0.000 0.509 17 L N -0.193 121.096 121.223 0.110 0.000 2.141 17 L HA -0.238 4.120 4.340 0.031 0.000 0.209 17 L C 2.429 179.323 176.870 0.041 0.000 1.094 17 L CA 1.402 56.280 54.840 0.064 0.000 0.763 17 L CB -0.620 41.556 42.059 0.195 0.000 0.908 17 L HN 0.294 nan 8.230 nan 0.000 0.437 18 Q N -0.937 118.917 119.800 0.091 0.000 2.096 18 Q HA -0.272 4.086 4.340 0.031 0.000 0.204 18 Q C 2.107 178.067 176.000 -0.068 0.000 0.982 18 Q CA 2.050 57.829 55.803 -0.040 0.000 0.850 18 Q CB -0.333 28.410 28.738 0.008 0.000 0.901 18 Q HN 0.452 nan 8.270 nan 0.000 0.422 19 Y N 0.753 120.945 120.300 -0.181 0.000 2.181 19 Y HA -0.231 4.338 4.550 0.031 0.000 0.288 19 Y C 2.035 177.729 175.900 -0.343 0.000 1.146 19 Y CA 1.150 59.091 58.100 -0.264 0.000 1.164 19 Y CB -0.213 38.078 38.460 -0.281 0.000 0.982 19 Y HN -0.147 nan 8.280 nan 0.000 0.515 20 V N 0.573 120.253 119.914 -0.390 0.000 2.392 20 V HA -0.322 3.817 4.120 0.031 0.000 0.249 20 V C 2.301 178.257 176.094 -0.230 0.000 1.059 20 V CA 2.061 64.177 62.300 -0.306 0.000 1.051 20 V CB -0.732 30.994 31.823 -0.162 0.000 0.658 20 V HN 0.434 nan 8.190 nan 0.000 0.455 21 L N -0.431 120.679 121.223 -0.188 0.000 2.552 21 L HA 0.023 4.382 4.340 0.031 0.000 0.227 21 L C 1.081 177.841 176.870 -0.183 0.000 1.146 21 L CA 0.296 55.046 54.840 -0.150 0.000 0.858 21 L CB -0.354 41.626 42.059 -0.132 0.000 0.969 21 L HN 0.356 nan 8.230 nan 0.000 0.451 22 Q N -0.124 119.519 119.800 -0.263 0.000 2.453 22 Q HA -0.176 4.183 4.340 0.031 0.000 0.294 22 Q C -0.663 175.241 176.000 -0.161 0.000 1.295 22 Q CA 0.523 56.175 55.803 -0.252 0.000 0.853 22 Q CB -2.122 26.469 28.738 -0.245 0.000 1.193 22 Q HN 0.263 nan 8.270 nan 0.000 0.461 23 V N 1.787 121.614 119.914 -0.146 0.000 2.459 23 V HA 0.437 4.575 4.120 0.031 0.000 0.295 23 V C -1.271 174.769 176.094 -0.090 0.000 1.029 23 V CA -1.291 60.940 62.300 -0.116 0.000 0.874 23 V CB 1.645 33.385 31.823 -0.138 0.000 0.985 23 V HN 0.124 nan 8.190 nan 0.000 0.438 24 P HA 0.469 nan 4.420 nan 0.000 0.272 24 P C -0.806 176.484 177.300 -0.016 0.000 1.223 24 P CA -0.189 62.889 63.100 -0.036 0.000 0.784 24 P CB 1.208 32.892 31.700 -0.026 0.000 0.923 25 A N 2.181 125.002 122.820 0.001 0.000 2.365 25 A HA 0.556 4.894 4.320 0.031 0.000 0.318 25 A C -1.016 176.609 177.584 0.068 0.000 1.091 25 A CA -0.725 51.339 52.037 0.044 0.000 0.763 25 A CB 0.723 19.755 19.000 0.052 0.000 1.248 25 A HN 0.524 nan 8.150 nan 0.000 0.442 26 F N 2.179 122.114 119.950 -0.025 0.000 2.427 26 F HA 0.387 4.931 4.527 0.028 0.000 0.352 26 F C 0.953 176.738 175.800 -0.024 0.000 1.100 26 F CA 0.664 58.649 58.000 -0.024 0.000 1.191 26 F CB 0.237 39.225 39.000 -0.020 0.000 1.128 26 F HN 0.947 nan 8.300 nan 0.000 0.533 30 P HA 0.322 nan 4.420 nan 0.000 0.270 30 P C 0.551 177.790 177.300 -0.101 0.000 1.242 30 P CA 0.424 63.420 63.100 -0.173 0.000 0.768 30 P CB 0.951 32.559 31.700 -0.154 0.000 0.820 31 S N 2.204 117.857 115.700 -0.078 0.000 2.608 31 S HA 0.027 4.515 4.470 0.031 0.000 0.261 31 S C 1.185 175.786 174.600 0.002 0.000 1.314 31 S CA -0.472 57.719 58.200 -0.016 0.000 0.992 31 S CB 1.209 64.426 63.200 0.028 0.000 0.935 31 S HN 0.467 nan 8.310 nan 0.000 0.564 32 Q N 0.540 120.361 119.800 0.035 0.000 2.172 32 Q HA -0.041 4.318 4.340 0.031 0.000 0.200 32 Q C 2.406 178.456 176.000 0.084 0.000 0.964 32 Q CA 1.571 57.397 55.803 0.038 0.000 0.855 32 Q CB -0.899 27.862 28.738 0.037 0.000 0.918 32 Q HN 0.930 nan 8.270 nan 0.000 0.444 33 A N -0.067 122.848 122.820 0.157 0.000 1.933 33 A HA -0.198 4.141 4.320 0.031 0.000 0.218 33 A C 2.514 180.186 177.584 0.148 0.000 1.175 33 A CA 1.499 53.703 52.037 0.279 0.000 0.628 33 A CB -0.949 18.233 19.000 0.303 0.000 0.814 33 A HN 0.512 nan 8.150 nan 0.000 0.444 34 C N -1.305 118.012 119.300 0.029 0.000 2.429 34 C HA -0.083 4.395 4.460 0.031 0.000 0.277 34 C C 2.846 177.807 174.990 -0.048 0.000 1.262 34 C CA 1.217 60.212 59.018 -0.038 0.000 1.733 34 C CB -1.314 26.386 27.740 -0.066 0.000 2.010 34 C HN 0.628 nan 8.230 nan 0.000 0.483 35 R N 0.272 120.746 120.500 -0.043 0.000 2.075 35 R HA -0.111 4.248 4.340 0.031 0.000 0.232 35 R C 2.273 178.536 176.300 -0.063 0.000 1.126 35 R CA 1.674 57.728 56.100 -0.077 0.000 0.963 35 R CB -0.455 29.807 30.300 -0.064 0.000 0.858 35 R HN 0.570 nan 8.270 nan 0.000 0.435 36 V N 0.341 120.250 119.914 -0.009 0.000 2.591 36 V HA -0.110 4.029 4.120 0.031 0.000 0.249 36 V C 1.858 177.939 176.094 -0.020 0.000 1.053 36 V CA 1.385 63.658 62.300 -0.045 0.000 1.068 36 V CB -0.238 31.513 31.823 -0.121 0.000 0.689 36 V HN 0.236 nan 8.190 nan 0.000 0.462 37 L N 0.773 122.066 121.223 0.118 0.000 2.046 37 L HA -0.139 4.219 4.340 0.031 0.000 0.208 37 L C 2.620 179.451 176.870 -0.065 0.000 1.077 37 L CA 2.739 57.602 54.840 0.038 0.000 0.747 37 L CB -0.999 40.942 42.059 -0.197 0.000 0.896 37 L HN 0.596 nan 8.230 nan 0.000 0.432 38 Q N -0.420 119.352 119.800 -0.046 0.000 2.062 38 Q HA -0.328 4.030 4.340 0.031 0.000 0.209 38 Q C 2.482 178.468 176.000 -0.023 0.000 0.996 38 Q CA 2.508 58.257 55.803 -0.091 0.000 0.859 38 Q CB -0.284 28.176 28.738 -0.464 0.000 0.920 38 Q HN 0.553 nan 8.270 nan 0.000 0.415 39 R N -0.614 119.845 120.500 -0.068 0.000 2.082 39 R HA -0.154 4.205 4.340 0.031 0.000 0.234 39 R C 2.138 178.465 176.300 0.046 0.000 1.136 39 R CA 1.959 58.063 56.100 0.006 0.000 0.935 39 R CB -0.293 29.985 30.300 -0.038 0.000 0.842 39 R HN 0.244 nan 8.270 nan 0.000 0.430 40 V N 0.858 120.731 119.914 -0.068 0.000 2.379 40 V HA -0.097 4.041 4.120 0.031 0.000 0.245 40 V C 2.477 178.535 176.094 -0.060 0.000 1.044 40 V CA 1.728 63.933 62.300 -0.158 0.000 1.036 40 V CB -0.577 30.938 31.823 -0.513 0.000 0.664 40 V HN 0.579 nan 8.190 nan 0.000 0.453 41 A N -0.611 122.182 122.820 -0.045 0.000 1.930 41 A HA -0.195 4.143 4.320 0.031 0.000 0.217 41 A C 2.093 179.813 177.584 0.228 0.000 1.175 41 A CA 1.689 53.702 52.037 -0.041 0.000 0.627 41 A CB -0.667 18.036 19.000 -0.495 0.000 0.815 41 A HN 0.477 nan 8.150 nan 0.000 0.443 42 F N 1.675 121.797 119.950 0.286 0.000 2.186 42 F HA -0.152 4.393 4.527 0.030 0.000 0.299 42 F C 2.807 178.734 175.800 0.212 0.000 1.090 42 F CA 1.639 59.863 58.000 0.374 0.000 1.307 42 F CB -0.224 39.052 39.000 0.460 0.000 1.019 42 F HN 0.339 nan 8.300 nan 0.000 0.489 43 S N -0.833 114.960 115.700 0.155 0.000 2.383 43 S HA -0.138 4.351 4.470 0.031 0.000 0.227 43 S C 2.078 176.674 174.600 -0.006 0.000 1.026 43 S CA 1.382 59.608 58.200 0.043 0.000 0.981 43 S CB -1.153 62.086 63.200 0.066 0.000 0.818 43 S HN 0.147 nan 8.310 nan 0.000 0.472 44 V N 2.311 122.239 119.914 0.024 0.000 2.343 44 V HA -0.201 3.938 4.120 0.031 0.000 0.247 44 V C 2.964 179.074 176.094 0.027 0.000 1.051 44 V CA 2.236 64.557 62.300 0.034 0.000 1.036 44 V CB -1.044 30.817 31.823 0.062 0.000 0.654 44 V HN 0.660 nan 8.190 nan 0.000 0.451 45 Q N 0.714 120.524 119.800 0.016 0.000 2.096 45 Q HA -0.254 4.104 4.340 0.031 0.000 0.204 45 Q C 2.356 178.285 176.000 -0.119 0.000 0.982 45 Q CA 2.734 58.534 55.803 -0.005 0.000 0.850 45 Q CB -0.276 28.475 28.738 0.022 0.000 0.901 45 Q HN 0.641 nan 8.270 nan 0.000 0.422 46 K N 1.087 121.328 120.400 -0.264 0.000 2.057 46 K HA -0.220 4.118 4.320 0.031 0.000 0.207 46 K C 1.610 178.168 176.600 -0.069 0.000 1.049 46 K CA 1.662 57.824 56.287 -0.208 0.000 0.931 46 K CB -0.960 31.400 32.500 -0.232 0.000 0.714 46 K HN 0.655 nan 8.250 nan 0.000 0.440 47 E N 0.141 120.319 120.200 -0.036 0.000 2.077 47 E HA -0.130 4.238 4.350 0.031 0.000 0.193 47 E C 1.993 178.608 176.600 0.025 0.000 0.989 47 E CA 1.315 57.717 56.400 0.003 0.000 0.800 47 E CB -0.140 29.568 29.700 0.013 0.000 0.746 47 E HN 0.250 nan 8.360 nan 0.000 0.452 48 V N 1.335 121.274 119.914 0.042 0.000 2.295 48 V HA -0.250 3.888 4.120 0.031 0.000 0.246 48 V C 2.075 178.224 176.094 0.090 0.000 1.049 48 V CA 2.278 64.629 62.300 0.084 0.000 1.024 48 V CB -0.537 31.375 31.823 0.148 0.000 0.648 48 V HN 0.314 nan 8.190 nan 0.000 0.447 49 E N 0.075 120.311 120.200 0.061 0.000 2.265 49 E HA -0.182 4.186 4.350 0.031 0.000 0.196 49 E C 2.355 178.984 176.600 0.049 0.000 0.996 49 E CA 1.514 57.948 56.400 0.056 0.000 0.832 49 E CB -0.170 29.541 29.700 0.018 0.000 0.756 49 E HN 0.724 nan 8.360 nan 0.000 0.491 50 K N 0.966 121.388 120.400 0.036 0.000 2.063 50 K HA -0.010 4.328 4.320 0.031 0.000 0.204 50 K C 1.722 178.351 176.600 0.049 0.000 1.039 50 K CA 1.107 57.415 56.287 0.034 0.000 0.957 50 K CB -0.774 31.739 32.500 0.021 0.000 0.764 50 K HN -0.049 nan 8.250 nan 0.000 0.447 51 N N 0.529 119.261 118.700 0.053 0.000 2.166 51 N HA -0.016 4.743 4.740 0.031 0.000 0.186 51 N C 1.241 176.814 175.510 0.105 0.000 1.019 51 N CA 1.129 54.217 53.050 0.063 0.000 0.856 51 N CB -0.017 38.500 38.487 0.049 0.000 0.993 51 N HN 0.357 nan 8.380 nan 0.000 0.426 52 L N 0.577 121.877 121.223 0.128 0.000 2.791 52 L HA 0.210 4.569 4.340 0.031 0.000 0.239 52 L C 1.801 178.799 176.870 0.213 0.000 1.203 52 L CA -0.106 54.865 54.840 0.219 0.000 1.002 52 L CB 0.137 42.302 42.059 0.177 0.000 1.295 52 L HN 0.060 nan 8.230 nan 0.000 0.504 53 K N 0.686 121.161 120.400 0.125 0.000 2.113 53 K HA -0.231 4.108 4.320 0.031 0.000 0.208 53 K C 2.235 178.864 176.600 0.048 0.000 1.047 53 K CA 2.000 58.334 56.287 0.079 0.000 0.928 53 K CB 0.107 32.633 32.500 0.043 0.000 0.716 53 K HN 0.444 nan 8.250 nan 0.000 0.446 54 S N -0.716 114.994 115.700 0.017 0.000 2.387 54 S HA -0.139 4.349 4.470 0.031 0.000 0.226 54 S C 1.913 176.413 174.600 -0.167 0.000 1.026 54 S CA 0.716 58.855 58.200 -0.101 0.000 0.972 54 S CB -0.599 62.492 63.200 -0.181 0.000 0.814 54 S HN 0.375 nan 8.310 nan 0.000 0.477 55 Y N 1.925 122.182 120.300 -0.073 0.000 2.163 55 Y HA 0.152 4.721 4.550 0.031 0.000 0.288 55 Y C 2.395 178.153 175.900 -0.237 0.000 1.136 55 Y CA 1.077 59.082 58.100 -0.159 0.000 1.147 55 Y CB -0.442 37.992 38.460 -0.043 0.000 0.987 55 Y HN 0.177 nan 8.280 nan 0.000 0.509 56 L N -0.471 120.847 121.223 0.159 0.000 2.093 56 L HA -0.206 4.153 4.340 0.031 0.000 0.208 56 L C 1.619 178.526 176.870 0.063 0.000 1.085 56 L CA 1.145 56.114 54.840 0.215 0.000 0.755 56 L CB -0.463 41.730 42.059 0.223 0.000 0.904 56 L HN 0.152 nan 8.230 nan 0.000 0.435 57 D N -0.119 120.271 120.400 -0.016 0.000 2.309 57 D HA -0.154 4.505 4.640 0.031 0.000 0.212 57 D C 1.646 177.870 176.300 -0.126 0.000 0.968 57 D CA 0.856 54.813 54.000 -0.073 0.000 0.882 57 D CB -0.122 40.647 40.800 -0.053 0.000 0.918 57 D HN 0.294 nan 8.370 nan 0.000 0.503 58 D N -0.515 119.778 120.400 -0.180 0.000 2.234 58 D HA -0.054 4.605 4.640 0.031 0.000 0.205 58 D C 0.341 176.573 176.300 -0.113 0.000 0.962 58 D CA 0.271 54.158 54.000 -0.189 0.000 0.855 58 D CB 0.029 40.637 40.800 -0.321 0.000 0.951 58 D HN 0.144 nan 8.370 nan 0.000 0.500 59 F N 0.925 120.900 119.950 0.042 0.000 2.429 59 F HA 0.166 4.712 4.527 0.032 0.000 0.348 59 F C 1.174 176.932 175.800 -0.070 0.000 1.109 59 F CA -0.101 57.933 58.000 0.056 0.000 1.232 59 F CB 0.517 39.553 39.000 0.060 0.000 1.157 59 F HN -0.089 nan 8.300 nan 0.000 0.564 60 H N 2.730 121.949 119.070 0.249 0.000 2.786 60 H HA 0.283 4.858 4.556 0.031 0.000 0.284 60 H C -0.780 174.616 175.328 0.114 0.000 1.104 60 H CA -0.390 55.743 56.048 0.141 0.000 1.339 60 H CB 1.357 31.177 29.762 0.096 0.000 1.427 60 H HN 0.284 nan 8.280 nan 0.000 0.497 61 V N 3.158 123.159 119.914 0.144 0.000 2.071 61 V HA 0.039 4.177 4.120 0.031 0.000 0.254 61 V C 1.399 177.540 176.094 0.078 0.000 1.456 61 V CA 0.517 62.867 62.300 0.083 0.000 1.383 61 V CB -0.125 31.715 31.823 0.029 0.000 1.433 61 V HN 0.869 nan 8.190 nan 0.000 0.499 62 E N 2.030 122.286 120.200 0.092 0.000 2.502 62 E HA 0.227 4.596 4.350 0.031 0.000 0.194 62 E C 0.884 177.516 176.600 0.052 0.000 1.062 62 E CA 0.718 57.164 56.400 0.075 0.000 0.867 62 E CB 0.207 29.954 29.700 0.079 0.000 0.888 62 E HN 0.841 nan 8.360 nan 0.000 0.510 63 S N -2.490 113.238 115.700 0.046 0.000 2.588 63 S HA 0.537 5.025 4.470 0.031 0.000 0.269 63 S C 0.615 175.239 174.600 0.041 0.000 1.157 63 S CA -0.251 57.972 58.200 0.039 0.000 0.824 63 S CB 0.714 63.933 63.200 0.032 0.000 1.126 63 S HN 0.089 nan 8.310 nan 0.000 0.464 64 I N 1.022 121.622 120.570 0.050 0.000 2.286 64 I HA -0.123 4.065 4.170 0.031 0.000 0.248 64 I C 1.807 177.957 176.117 0.056 0.000 1.115 64 I CA 1.300 62.649 61.300 0.083 0.000 1.392 64 I CB -0.373 37.683 38.000 0.093 0.000 1.065 64 I HN 0.651 nan 8.210 nan 0.000 0.418 65 D N 0.494 120.907 120.400 0.023 0.000 2.104 65 D HA -0.163 4.495 4.640 0.031 0.000 0.194 65 D C 2.272 178.549 176.300 -0.039 0.000 0.994 65 D CA 1.712 55.705 54.000 -0.012 0.000 0.830 65 D CB -0.406 40.393 40.800 -0.002 0.000 0.959 65 D HN 0.254 nan 8.370 nan 0.000 0.452 66 T N 0.483 115.027 114.554 -0.018 0.000 2.746 66 T HA -0.125 4.244 4.350 0.031 0.000 0.267 66 T C 1.986 176.638 174.700 -0.081 0.000 1.039 66 T CA 1.550 63.630 62.100 -0.033 0.000 1.142 66 T CB -0.343 68.527 68.868 0.004 0.000 0.866 66 T HN 0.205 nan 8.240 nan 0.000 0.444 67 A N 1.647 124.436 122.820 -0.052 0.000 1.908 67 A HA -0.135 4.204 4.320 0.031 0.000 0.218 67 A C 2.310 179.779 177.584 -0.192 0.000 1.181 67 A CA 1.783 53.788 52.037 -0.054 0.000 0.627 67 A CB -0.623 18.431 19.000 0.091 0.000 0.818 67 A HN 0.397 nan 8.150 nan 0.000 0.445 68 R N -0.478 119.808 120.500 -0.356 0.000 2.091 68 R HA -0.111 4.247 4.340 0.031 0.000 0.238 68 R C 1.977 178.057 176.300 -0.368 0.000 1.136 68 R CA 1.837 57.475 56.100 -0.770 0.000 0.959 68 R CB -0.373 29.617 30.300 -0.517 0.000 0.856 68 R HN 0.586 nan 8.270 nan 0.000 0.437 69 I N 0.325 120.776 120.570 -0.197 0.000 2.202 69 I HA -0.277 3.911 4.170 0.031 0.000 0.242 69 I C 2.242 178.301 176.117 -0.097 0.000 1.091 69 I CA 1.121 62.353 61.300 -0.114 0.000 1.368 69 I CB -0.162 37.794 38.000 -0.073 0.000 1.058 69 I HN 0.194 nan 8.210 nan 0.000 0.410 70 I N 0.167 120.659 120.570 -0.129 0.000 2.163 70 I HA -0.359 3.829 4.170 0.031 0.000 0.243 70 I C 2.532 178.670 176.117 0.035 0.000 1.085 70 I CA 1.726 62.941 61.300 -0.142 0.000 1.347 70 I CB -0.445 37.340 38.000 -0.359 0.000 1.044 70 I HN 0.165 nan 8.210 nan 0.000 0.408 71 F N 2.331 122.220 119.950 -0.103 0.000 2.069 71 F HA -0.291 4.254 4.527 0.030 0.000 0.298 71 F C 2.382 178.110 175.800 -0.120 0.000 1.113 71 F CA 1.916 59.915 58.000 -0.001 0.000 1.214 71 F CB -0.459 38.449 39.000 -0.153 0.000 0.978 71 F HN 0.080 nan 8.300 nan 0.000 0.474 72 N N 0.448 119.103 118.700 -0.075 0.000 2.069 72 N HA -0.205 4.554 4.740 0.031 0.000 0.191 72 N C 1.869 177.286 175.510 -0.156 0.000 1.031 72 N CA 1.795 54.769 53.050 -0.127 0.000 0.852 72 N CB -0.688 37.779 38.487 -0.033 0.000 1.018 72 N HN 0.533 nan 8.380 nan 0.000 0.423 73 Q N 0.230 119.966 119.800 -0.106 0.000 2.079 73 Q HA 0.004 4.362 4.340 0.031 0.000 0.200 73 Q C 0.690 176.616 176.000 -0.123 0.000 0.974 73 Q CA 0.533 56.289 55.803 -0.078 0.000 0.840 73 Q CB 0.042 28.758 28.738 -0.036 0.000 0.898 73 Q HN 0.121 nan 8.270 nan 0.000 0.430 77 K N 2.163 122.538 120.400 -0.041 0.000 2.026 77 K HA -0.129 4.209 4.320 0.031 0.000 0.208 77 K C 1.828 178.372 176.600 -0.093 0.000 1.048 77 K CA 2.340 58.588 56.287 -0.066 0.000 0.929 77 K CB -0.269 32.170 32.500 -0.100 0.000 0.713 77 K HN 0.242 nan 8.250 nan 0.000 0.439 78 E N -1.116 119.000 120.200 -0.141 0.000 2.085 78 E HA -0.177 4.192 4.350 0.031 0.000 0.194 78 E C 0.928 177.319 176.600 -0.349 0.000 0.994 78 E CA 1.394 57.623 56.400 -0.284 0.000 0.801 78 E CB -0.119 29.347 29.700 -0.389 0.000 0.743 78 E HN 0.435 nan 8.360 nan 0.000 0.453 79 F N 0.696 120.607 119.950 -0.064 0.000 2.693 79 F HA 0.129 4.676 4.527 0.033 0.000 0.303 79 F C 1.785 177.559 175.800 -0.044 0.000 1.097 79 F CA 0.267 58.244 58.000 -0.038 0.000 1.330 79 F CB 0.248 39.270 39.000 0.037 0.000 1.067 79 F HN 0.125 nan 8.300 nan 0.000 0.565 80 E N 0.547 120.787 120.200 0.066 0.000 2.204 80 E HA -0.248 4.120 4.350 0.031 0.000 0.195 80 E C 1.133 177.738 176.600 0.008 0.000 0.990 80 E CA 1.690 58.109 56.400 0.032 0.000 0.821 80 E CB -0.525 29.175 29.700 0.001 0.000 0.750 80 E HN 0.440 nan 8.360 nan 0.000 0.477 81 D N 0.137 120.526 120.400 -0.018 0.000 2.363 81 D HA 0.020 4.679 4.640 0.031 0.000 0.220 81 D C 1.447 177.737 176.300 -0.017 0.000 0.994 81 D CA 0.798 54.780 54.000 -0.029 0.000 0.890 81 D CB 0.044 40.811 40.800 -0.056 0.000 0.906 81 D HN 0.392 nan 8.370 nan 0.000 0.530 82 G N 0.192 108.997 108.800 0.008 0.000 2.162 82 G HA2 -0.284 3.695 3.960 0.031 0.000 0.260 82 G HA3 -0.284 3.695 3.960 0.031 0.000 0.260 82 G C 0.162 175.057 174.900 -0.007 0.000 0.976 82 G CA 0.256 45.363 45.100 0.011 0.000 0.655 82 G HN 0.454 nan 8.290 nan 0.000 0.533 83 I N 0.793 121.342 120.570 -0.034 0.000 2.440 83 I HA 0.564 4.752 4.170 0.031 0.000 0.294 83 I C 0.606 176.645 176.117 -0.131 0.000 0.995 83 I CA -0.661 60.589 61.300 -0.083 0.000 1.306 83 I CB 1.186 39.126 38.000 -0.100 0.000 1.407 83 I HN -0.001 nan 8.210 nan 0.000 0.501 84 I N 5.504 125.899 120.570 -0.291 0.000 2.582 84 I HA 0.409 4.598 4.170 0.031 0.000 0.292 84 I C -0.886 174.701 176.117 -0.883 0.000 1.066 84 I CA -0.574 60.364 61.300 -0.603 0.000 1.053 84 I CB 2.051 39.450 38.000 -1.001 0.000 1.241 84 I HN 0.696 nan 8.210 nan 0.000 0.421 85 N N 2.023 120.238 118.700 -0.810 0.000 2.934 85 N HA 0.304 5.062 4.740 0.031 0.000 0.253 85 N C -0.528 174.724 175.510 -0.429 0.000 1.466 85 N CA -0.969 51.676 53.050 -0.676 0.000 0.858 85 N CB 0.541 38.936 38.487 -0.152 0.000 1.459 85 N HN 0.575 nan 8.380 nan 0.000 0.532 86 W N -0.663 120.678 121.300 0.068 0.000 2.402 86 W HA 0.157 4.832 4.660 0.025 0.000 0.286 86 W C 2.194 178.974 176.519 0.434 0.000 1.221 86 W CA 0.805 58.352 57.345 0.336 0.000 1.257 86 W CB -0.168 29.551 29.460 0.432 0.000 1.120 86 W HN 0.815 nan 8.180 nan 0.000 0.551 87 G N 0.593 109.720 108.800 0.544 0.000 2.418 87 G HA2 -0.244 3.735 3.960 0.031 0.000 0.217 87 G HA3 -0.244 3.735 3.960 0.031 0.000 0.217 87 G C 1.505 176.568 174.900 0.271 0.000 1.158 87 G CA 0.807 46.165 45.100 0.430 0.000 0.771 87 G HN 0.186 nan 8.290 nan 0.000 0.545 88 R N -0.194 120.394 120.500 0.146 0.000 2.075 88 R HA 0.071 4.429 4.340 0.031 0.000 0.232 88 R C 2.592 179.082 176.300 0.317 0.000 1.126 88 R CA 1.040 57.188 56.100 0.079 0.000 0.963 88 R CB -0.403 29.814 30.300 -0.137 0.000 0.858 88 R HN 0.374 nan 8.270 nan 0.000 0.435 89 I N 0.342 121.122 120.570 0.350 0.000 2.208 89 I HA -0.276 3.912 4.170 0.031 0.000 0.245 89 I C 2.247 178.696 176.117 0.553 0.000 1.097 89 I CA 1.147 62.713 61.300 0.442 0.000 1.363 89 I CB -0.242 38.047 38.000 0.482 0.000 1.051 89 I HN -0.022 nan 8.210 nan 0.000 0.413 90 V N 0.973 121.227 119.914 0.567 0.000 2.332 90 V HA -0.307 3.832 4.120 0.031 0.000 0.248 90 V C 2.689 178.994 176.094 0.351 0.000 1.055 90 V CA 2.551 65.135 62.300 0.473 0.000 1.038 90 V CB -1.258 30.741 31.823 0.294 0.000 0.651 90 V HN 0.663 nan 8.190 nan 0.000 0.450 91 T N -1.557 113.160 114.554 0.272 0.000 2.929 91 T HA -0.104 4.265 4.350 0.031 0.000 0.271 91 T C 1.727 176.582 174.700 0.259 0.000 1.085 91 T CA 1.462 63.687 62.100 0.208 0.000 1.125 91 T CB -0.504 68.420 68.868 0.094 0.000 0.874 91 T HN 0.437 nan 8.240 nan 0.000 0.494 92 I N -0.091 120.647 120.570 0.279 0.000 2.163 92 I HA -0.041 4.148 4.170 0.031 0.000 0.240 92 I C 2.284 178.558 176.117 0.262 0.000 1.081 92 I CA 1.478 62.923 61.300 0.241 0.000 1.353 92 I CB -0.547 37.537 38.000 0.140 0.000 1.054 92 I HN 0.140 nan 8.210 nan 0.000 0.407 93 F N 1.197 121.277 119.950 0.217 0.000 2.095 93 F HA -0.246 4.296 4.527 0.026 0.000 0.298 93 F C 2.728 178.608 175.800 0.134 0.000 1.104 93 F CA 1.485 59.538 58.000 0.087 0.000 1.232 93 F CB -0.736 38.143 39.000 -0.203 0.000 0.987 93 F HN 0.008 nan 8.300 nan 0.000 0.475 94 A N -0.366 122.637 122.820 0.305 0.000 1.908 94 A HA -0.252 4.086 4.320 0.031 0.000 0.218 94 A C 2.048 179.870 177.584 0.398 0.000 1.181 94 A CA 1.643 53.875 52.037 0.325 0.000 0.627 94 A CB -1.281 17.860 19.000 0.234 0.000 0.818 94 A HN 0.399 nan 8.150 nan 0.000 0.445 95 F N 0.968 121.057 119.950 0.232 0.000 2.259 95 F HA 0.083 4.628 4.527 0.030 0.000 0.298 95 F C 2.336 178.315 175.800 0.298 0.000 1.088 95 F CA 0.909 59.044 58.000 0.224 0.000 1.358 95 F CB -0.713 38.385 39.000 0.163 0.000 1.040 95 F HN 0.208 nan 8.300 nan 0.000 0.505 96 G N -0.323 108.687 108.800 0.349 0.000 2.440 96 G HA2 -0.238 3.740 3.960 0.031 0.000 0.218 96 G HA3 -0.238 3.740 3.960 0.031 0.000 0.218 96 G C 1.979 176.938 174.900 0.099 0.000 1.154 96 G CA 0.756 45.941 45.100 0.141 0.000 0.767 96 G HN 0.567 nan 8.290 nan 0.000 0.552 97 G N 0.328 109.289 108.800 0.269 0.000 2.418 97 G HA2 -0.118 3.860 3.960 0.031 0.000 0.217 97 G HA3 -0.118 3.860 3.960 0.031 0.000 0.217 97 G C 1.786 176.754 174.900 0.114 0.000 1.158 97 G CA 1.142 46.389 45.100 0.246 0.000 0.771 97 G HN 0.320 nan 8.290 nan 0.000 0.545 98 V N 0.992 120.950 119.914 0.073 0.000 2.287 98 V HA -0.175 3.964 4.120 0.031 0.000 0.248 98 V C 2.918 178.954 176.094 -0.097 0.000 1.053 98 V CA 1.663 63.953 62.300 -0.017 0.000 1.027 98 V CB -0.454 31.346 31.823 -0.039 0.000 0.646 98 V HN 0.348 nan 8.190 nan 0.000 0.447 99 L N -1.069 120.029 121.223 -0.208 0.000 2.093 99 L HA -0.140 4.218 4.340 0.031 0.000 0.208 99 L C 2.417 179.253 176.870 -0.057 0.000 1.085 99 L CA 1.135 55.873 54.840 -0.170 0.000 0.755 99 L CB -0.454 41.484 42.059 -0.202 0.000 0.904 99 L HN 0.319 nan 8.230 nan 0.000 0.435 100 L N 0.083 121.285 121.223 -0.035 0.000 2.012 100 L HA -0.267 4.092 4.340 0.031 0.000 0.210 100 L C 2.755 179.626 176.870 0.002 0.000 1.073 100 L CA 1.694 56.526 54.840 -0.013 0.000 0.748 100 L CB -0.260 41.799 42.059 -0.000 0.000 0.891 100 L HN 0.300 nan 8.230 nan 0.000 0.431 101 K N -0.212 120.193 120.400 0.008 0.000 2.044 101 K HA -0.233 4.105 4.320 0.031 0.000 0.210 101 K C 2.062 178.667 176.600 0.008 0.000 1.049 101 K CA 1.558 57.853 56.287 0.013 0.000 0.927 101 K CB -0.123 32.393 32.500 0.027 0.000 0.713 101 K HN 0.389 nan 8.250 nan 0.000 0.443 102 K N 0.893 121.294 120.400 0.002 0.000 2.026 102 K HA -0.098 4.240 4.320 0.031 0.000 0.208 102 K C 2.299 178.907 176.600 0.013 0.000 1.048 102 K CA 0.978 57.269 56.287 0.007 0.000 0.929 102 K CB -0.235 32.268 32.500 0.004 0.000 0.713 102 K HN 0.089 nan 8.250 nan 0.000 0.439 103 L N 1.602 122.832 121.223 0.011 0.000 1.990 103 L HA -0.305 4.053 4.340 0.031 0.000 0.213 103 L C 2.986 179.869 176.870 0.021 0.000 1.072 103 L CA 2.204 57.056 54.840 0.021 0.000 0.755 103 L CB -0.765 41.307 42.059 0.022 0.000 0.889 103 L HN 0.270 nan 8.230 nan 0.000 0.432 104 K N -0.409 120.000 120.400 0.015 0.000 2.074 104 K HA -0.261 4.078 4.320 0.031 0.000 0.209 104 K C 2.049 178.657 176.600 0.013 0.000 1.048 104 K CA 2.308 58.602 56.287 0.012 0.000 0.926 104 K CB -1.632 30.870 32.500 0.004 0.000 0.713 104 K HN 0.564 nan 8.250 nan 0.000 0.444 105 Q N 0.728 120.537 119.800 0.015 0.000 2.096 105 Q HA 0.128 4.487 4.340 0.031 0.000 0.197 105 Q C 1.472 177.489 176.000 0.028 0.000 0.964 105 Q CA 1.314 57.127 55.803 0.017 0.000 0.838 105 Q CB 0.009 28.755 28.738 0.013 0.000 0.906 105 Q HN 0.886 nan 8.270 nan 0.000 0.444 114 A N 4.172 127.020 122.820 0.046 0.000 1.908 114 A HA -0.017 4.322 4.320 0.031 0.000 0.218 114 A C 1.640 179.223 177.584 -0.002 0.000 1.181 114 A CA 2.036 54.086 52.037 0.022 0.000 0.627 114 A CB -1.175 17.843 19.000 0.030 0.000 0.818 114 A HN 1.384 nan 8.150 nan 0.000 0.445 115 Y N 0.836 121.095 120.300 -0.069 0.000 2.097 115 Y HA -0.271 4.297 4.550 0.030 0.000 0.282 115 Y C 2.319 178.163 175.900 -0.093 0.000 1.152 115 Y CA 2.541 60.590 58.100 -0.085 0.000 1.136 115 Y CB -0.409 38.013 38.460 -0.064 0.000 0.975 115 Y HN 0.322 nan 8.280 nan 0.000 0.498 116 K N -0.062 120.197 120.400 -0.235 0.000 2.032 116 K HA -0.284 4.055 4.320 0.031 0.000 0.209 116 K C 2.408 178.853 176.600 -0.259 0.000 1.048 116 K CA 2.299 58.404 56.287 -0.302 0.000 0.927 116 K CB -0.478 31.988 32.500 -0.056 0.000 0.712 116 K HN 0.534 nan 8.250 nan 0.000 0.441 117 Q N 0.356 120.047 119.800 -0.182 0.000 2.079 117 Q HA -0.043 4.315 4.340 0.031 0.000 0.200 117 Q C 2.214 177.953 176.000 -0.436 0.000 0.974 117 Q CA 1.835 57.538 55.803 -0.166 0.000 0.840 117 Q CB -0.896 27.822 28.738 -0.033 0.000 0.898 117 Q HN 0.277 nan 8.270 nan 0.000 0.430 118 V N 1.849 121.404 119.914 -0.599 0.000 2.295 118 V HA -0.278 3.861 4.120 0.031 0.000 0.246 118 V C 2.903 178.429 176.094 -0.945 0.000 1.049 118 V CA 2.311 63.901 62.300 -1.182 0.000 1.024 118 V CB -0.739 30.678 31.823 -0.677 0.000 0.648 118 V HN 0.882 nan 8.190 nan 0.000 0.447 119 S N -0.296 115.074 115.700 -0.550 0.000 2.383 119 S HA -0.248 4.240 4.470 0.031 0.000 0.229 119 S C 2.166 176.650 174.600 -0.192 0.000 1.030 119 S CA 1.959 59.966 58.200 -0.322 0.000 1.002 119 S CB -0.632 62.339 63.200 -0.381 0.000 0.829 119 S HN 0.537 nan 8.310 nan 0.000 0.467 120 S N 1.822 117.359 115.700 -0.271 0.000 2.345 120 S HA -0.059 4.430 4.470 0.031 0.000 0.220 120 S C 1.734 176.231 174.600 -0.172 0.000 1.031 120 S CA 1.256 59.291 58.200 -0.275 0.000 0.996 120 S CB -0.872 62.203 63.200 -0.207 0.000 0.882 120 S HN 0.803 nan 8.310 nan 0.000 0.445 121 F N 0.726 120.564 119.950 -0.185 0.000 2.325 121 F HA 0.152 4.698 4.527 0.031 0.000 0.299 121 F C 1.891 177.554 175.800 -0.228 0.000 1.090 121 F CA 0.500 58.390 58.000 -0.184 0.000 1.392 121 F CB -0.559 38.324 39.000 -0.194 0.000 1.053 121 F HN 0.023 nan 8.300 nan 0.000 0.521 122 V N 1.621 121.365 119.914 -0.284 0.000 2.307 122 V HA -0.261 3.877 4.120 0.031 0.000 0.245 122 V C 3.015 179.119 176.094 0.016 0.000 1.045 122 V CA 1.895 64.087 62.300 -0.180 0.000 1.024 122 V CB -1.273 30.373 31.823 -0.294 0.000 0.651 122 V HN 0.539 nan 8.190 nan 0.000 0.449 123 A N -0.346 122.457 122.820 -0.027 0.000 1.877 123 A HA -0.258 4.080 4.320 0.031 0.000 0.216 123 A C 2.151 179.759 177.584 0.040 0.000 1.186 123 A CA 1.995 54.043 52.037 0.019 0.000 0.620 123 A CB -0.521 18.476 19.000 -0.005 0.000 0.822 123 A HN 0.633 nan 8.150 nan 0.000 0.443 124 E N -1.425 118.797 120.200 0.037 0.000 2.058 124 E HA -0.198 4.170 4.350 0.031 0.000 0.194 124 E C 1.788 178.439 176.600 0.086 0.000 0.997 124 E CA 1.404 57.834 56.400 0.050 0.000 0.801 124 E CB -0.304 29.432 29.700 0.060 0.000 0.746 124 E HN 0.682 nan 8.360 nan 0.000 0.450 125 F N 1.612 121.611 119.950 0.082 0.000 2.102 125 F HA -0.094 4.452 4.527 0.031 0.000 0.298 125 F C 1.232 177.006 175.800 -0.043 0.000 1.105 125 F CA 0.889 58.933 58.000 0.072 0.000 1.239 125 F CB 0.007 39.180 39.000 0.289 0.000 0.991 125 F HN -0.171 nan 8.300 nan 0.000 0.474 129 N N 0.448 118.857 118.700 -0.485 0.000 2.294 129 N HA 0.052 4.810 4.740 0.031 0.000 0.186 129 N C 0.830 176.107 175.510 -0.389 0.000 1.107 129 N CA 1.452 54.161 53.050 -0.568 0.000 0.884 129 N CB 0.940 38.749 38.487 -1.129 0.000 1.030 129 N HN 0.286 nan 8.380 nan 0.000 0.482 130 T N -4.388 110.000 114.554 -0.276 0.000 3.130 130 T HA 0.190 4.558 4.350 0.031 0.000 0.288 130 T C 1.677 176.371 174.700 -0.011 0.000 0.936 130 T CA 0.249 62.265 62.100 -0.141 0.000 0.897 130 T CB 0.228 68.995 68.868 -0.169 0.000 1.178 130 T HN -0.018 nan 8.240 nan 0.000 0.543 131 G N 1.872 110.660 108.800 -0.019 0.000 2.440 131 G HA2 -0.202 3.776 3.960 0.031 0.000 0.218 131 G HA3 -0.202 3.776 3.960 0.031 0.000 0.218 131 G C 1.381 176.293 174.900 0.021 0.000 1.154 131 G CA 1.194 46.312 45.100 0.030 0.000 0.767 131 G HN 0.538 nan 8.290 nan 0.000 0.552 132 E N -0.327 119.880 120.200 0.012 0.000 2.106 132 E HA -0.107 4.262 4.350 0.031 0.000 0.192 132 E C 1.985 178.582 176.600 -0.004 0.000 0.984 132 E CA 0.890 57.291 56.400 0.001 0.000 0.806 132 E CB -0.493 29.205 29.700 -0.003 0.000 0.750 132 E HN 0.569 nan 8.360 nan 0.000 0.458 133 W N 0.600 121.805 121.300 -0.160 0.000 2.338 133 W HA -0.149 4.528 4.660 0.029 0.000 0.304 133 W C 1.807 178.151 176.519 -0.293 0.000 1.212 133 W CA 1.946 59.162 57.345 -0.214 0.000 1.264 133 W CB -0.236 29.078 29.460 -0.244 0.000 1.142 133 W HN 0.077 nan 8.180 nan 0.000 0.512 134 I N 0.800 121.366 120.570 -0.007 0.000 2.163 134 I HA -0.377 3.812 4.170 0.031 0.000 0.243 134 I C 2.914 178.884 176.117 -0.244 0.000 1.085 134 I CA 2.110 63.271 61.300 -0.231 0.000 1.347 134 I CB -1.282 36.577 38.000 -0.236 0.000 1.044 134 I HN 0.088 nan 8.210 nan 0.000 0.408 135 R N 0.683 121.095 120.500 -0.148 0.000 2.083 135 R HA -0.208 4.150 4.340 0.031 0.000 0.237 135 R C 1.957 178.159 176.300 -0.163 0.000 1.137 135 R CA 2.001 58.039 56.100 -0.104 0.000 0.951 135 R CB -1.639 28.630 30.300 -0.051 0.000 0.851 135 R HN 0.532 nan 8.270 nan 0.000 0.434 136 Q N 0.186 119.832 119.800 -0.256 0.000 2.436 136 Q HA 0.063 4.421 4.340 0.031 0.000 0.209 136 Q C 0.455 176.210 176.000 -0.409 0.000 0.965 136 Q CA 0.768 56.392 55.803 -0.300 0.000 0.910 136 Q CB 0.406 28.950 28.738 -0.323 0.000 0.980 136 Q HN 0.556 nan 8.270 nan 0.000 0.491 137 N N -0.809 117.556 118.700 -0.559 0.000 2.401 137 N HA 0.129 4.888 4.740 0.031 0.000 0.264 137 N C 0.058 175.493 175.510 -0.125 0.000 1.238 137 N CA 0.583 53.298 53.050 -0.558 0.000 0.889 137 N CB 1.640 39.301 38.487 -1.377 0.000 1.196 137 N HN 0.305 nan 8.380 nan 0.000 0.511 138 G N 0.363 109.118 108.800 -0.075 0.000 2.175 138 G HA2 -0.211 3.768 3.960 0.031 0.000 0.244 138 G HA3 -0.211 3.768 3.960 0.031 0.000 0.244 138 G C 0.590 175.538 174.900 0.079 0.000 0.982 138 G CA 0.278 45.394 45.100 0.026 0.000 0.641 138 G HN 0.743 nan 8.290 nan 0.000 0.527 139 G N -1.423 107.422 108.800 0.074 0.000 2.692 139 G HA2 -0.179 3.800 3.960 0.031 0.000 0.248 139 G HA3 -0.179 3.800 3.960 0.031 0.000 0.248 139 G C 0.746 175.676 174.900 0.051 0.000 1.340 139 G CA 0.683 45.800 45.100 0.027 0.000 0.896 139 G HN 0.979 nan 8.290 nan 0.000 0.570 140 W N -0.604 120.778 121.300 0.137 0.000 2.443 140 W HA 0.212 4.884 4.660 0.021 0.000 0.296 140 W C 2.502 179.099 176.519 0.131 0.000 1.202 140 W CA 1.016 58.394 57.345 0.055 0.000 1.312 140 W CB 0.074 29.436 29.460 -0.163 0.000 1.120 140 W HN 0.467 nan 8.180 nan 0.000 0.536 141 E N -0.117 120.303 120.200 0.367 0.000 2.465 141 E HA -0.032 4.337 4.350 0.031 0.000 0.191 141 E C 0.464 177.158 176.600 0.155 0.000 1.053 141 E CA 0.746 57.302 56.400 0.260 0.000 0.869 141 E CB 0.211 30.059 29.700 0.247 0.000 0.977 141 E HN 0.333 nan 8.360 nan 0.000 0.483 142 D N -0.555 119.922 120.400 0.128 0.000 3.045 142 D HA 0.046 4.705 4.640 0.031 0.000 0.196 142 D C 1.783 178.094 176.300 0.019 0.000 1.520 142 D CA 1.124 55.163 54.000 0.064 0.000 1.466 142 D CB -0.437 40.401 40.800 0.063 0.000 1.152 142 D HN 0.043 nan 8.370 nan 0.000 0.254 143 G N 0.540 109.366 108.800 0.042 0.000 2.446 143 G HA2 -0.238 3.741 3.960 0.031 0.000 0.217 143 G HA3 -0.238 3.741 3.960 0.031 0.000 0.217 143 G C 1.715 176.451 174.900 -0.273 0.000 1.168 143 G CA 0.988 46.109 45.100 0.035 0.000 0.771 143 G HN 0.339 nan 8.290 nan 0.000 0.551 144 F N 2.173 121.695 119.950 -0.715 0.000 2.075 144 F HA -0.118 4.429 4.527 0.033 0.000 0.297 144 F C 2.599 178.134 175.800 -0.442 0.000 1.113 144 F CA 1.956 59.268 58.000 -1.148 0.000 1.218 144 F CB -0.118 38.398 39.000 -0.806 0.000 0.984 144 F HN 0.231 nan 8.300 nan 0.000 0.472 145 I N -1.078 119.342 120.570 -0.250 0.000 2.394 145 I HA -0.216 3.973 4.170 0.031 0.000 0.251 145 I C 1.987 177.961 176.117 -0.238 0.000 1.136 145 I CA 1.476 62.626 61.300 -0.250 0.000 1.425 145 I CB -0.723 37.251 38.000 -0.043 0.000 1.079 145 I HN 0.099 nan 8.210 nan 0.000 0.425 146 K N 1.340 121.617 120.400 -0.205 0.000 2.148 146 K HA -0.165 4.173 4.320 0.031 0.000 0.204 146 K C 2.135 178.589 176.600 -0.243 0.000 1.050 146 K CA 1.413 57.602 56.287 -0.164 0.000 0.942 146 K CB -0.128 32.312 32.500 -0.100 0.000 0.724 146 K HN 0.198 nan 8.250 nan 0.000 0.446 147 K N 0.814 120.964 120.400 -0.417 0.000 2.057 147 K HA -0.095 4.244 4.320 0.031 0.000 0.207 147 K C 0.991 177.160 176.600 -0.718 0.000 1.049 147 K CA 1.514 57.445 56.287 -0.593 0.000 0.931 147 K CB -0.068 31.905 32.500 -0.879 0.000 0.714 147 K HN 0.060 nan 8.250 nan 0.000 0.440 148 F N 0.734 120.485 119.950 -0.332 0.000 2.641 148 F HA 0.318 4.863 4.527 0.029 0.000 0.302 148 F C -0.322 175.362 175.800 -0.193 0.000 1.098 148 F CA -0.527 57.312 58.000 -0.268 0.000 1.318 148 F CB 0.565 39.322 39.000 -0.405 0.000 1.035 148 F HN -0.119 nan 8.300 nan 0.000 0.551 149 E N 0.635 120.796 120.200 -0.066 0.000 2.248 149 E HA 0.676 5.045 4.350 0.031 0.000 0.267 149 E C -2.481 174.093 176.600 -0.043 0.000 0.877 149 E CA -1.595 54.780 56.400 -0.041 0.000 0.759 149 E CB 2.611 32.279 29.700 -0.053 0.000 1.182 149 E HN -0.044 nan 8.360 nan 0.000 0.418 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.088 63.100 -0.019 0.000 0.800 150 P CB 0.000 31.694 31.700 -0.010 0.000 0.726