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 3jvx_1_A DATA FIRST_RESID -3 DATA SEQUENCE HHHHMRVSFM VAMDENRVIG KDNNLPWRLP SELQYVKKTT MGHPLIMGRK DATA SEQUENCE NYEAIGRPLP GRRNIIVTRN EGYHVEGCEV AHSVEEVFEL CKNEEEIFIF DATA SEQUENCE GGAQIYDLFL PYVDKLYITK IHHAFEGDTF FPEMDMTNWK EVFVEKGLTD DATA SEQUENCE EKNPYTYYYH VYEKQQ 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 -3 H HA 0.000 nan 4.556 nan 0.000 0.296 -3 H C 0.000 175.123 175.328 -0.342 0.000 0.993 -3 H CA 0.000 55.852 56.048 -0.327 0.000 1.023 -3 H CB 0.000 29.610 29.762 -0.253 0.000 1.292 -2 H N 0.803 119.886 119.070 0.023 0.000 2.462 -2 H HA 0.023 4.578 4.556 -0.001 0.000 0.292 -2 H C 0.187 175.303 175.328 -0.352 0.000 1.049 -2 H CA 1.032 57.038 56.048 -0.071 0.000 1.334 -2 H CB 0.003 29.809 29.762 0.073 0.000 1.404 -2 H HN 0.476 nan 8.280 nan 0.000 0.544 -1 H N -2.247 116.650 119.070 -0.289 0.000 2.505 -1 H HA 0.227 4.782 4.556 -0.002 0.000 0.355 -1 H C 0.084 175.122 175.328 -0.483 0.000 1.179 -1 H CA -0.395 55.319 56.048 -0.557 0.000 1.343 -1 H CB 0.794 30.004 29.762 -0.919 0.000 1.501 -1 H HN 0.275 nan 8.280 nan 0.000 0.569 0 H N 0.702 119.701 119.070 -0.118 0.000 3.058 0 H HA 0.096 4.651 4.556 -0.002 0.000 0.258 0 H C 0.648 175.936 175.328 -0.066 0.000 1.015 0 H CA -0.354 55.626 56.048 -0.114 0.000 1.210 0 H CB 0.454 30.181 29.762 -0.058 0.000 1.481 0 H HN 0.572 nan 8.280 nan 0.000 0.492 1 M N 1.472 121.113 119.600 0.068 0.000 2.243 1 M HA 0.187 4.666 4.480 -0.001 0.000 0.341 1 M C 0.234 176.559 176.300 0.042 0.000 1.130 1 M CA -0.201 55.127 55.300 0.048 0.000 1.162 1 M CB 0.560 33.184 32.600 0.040 0.000 1.497 1 M HN 0.099 nan 8.290 nan 0.000 0.456 2 R N 2.091 122.594 120.500 0.004 0.000 2.401 2 R HA 0.428 4.767 4.340 -0.001 0.000 0.299 2 R C -1.486 174.816 176.300 0.003 0.000 1.064 2 R CA -0.372 55.727 56.100 -0.002 0.000 1.000 2 R CB 0.424 30.702 30.300 -0.038 0.000 0.973 2 R HN 0.677 nan 8.270 nan 0.000 0.438 3 V N 4.732 124.703 119.914 0.094 0.000 2.334 3 V HA 0.190 4.309 4.120 -0.001 0.000 0.267 3 V C -0.303 175.916 176.094 0.209 0.000 1.040 3 V CA -0.288 62.111 62.300 0.165 0.000 0.866 3 V CB 1.117 33.125 31.823 0.307 0.000 1.019 3 V HN 0.791 nan 8.190 nan 0.000 0.468 4 S N 4.989 120.759 115.700 0.118 0.000 2.525 4 S HA 0.701 5.170 4.470 -0.001 0.000 0.290 4 S C -0.569 174.401 174.600 0.616 0.000 1.152 4 S CA -0.389 57.974 58.200 0.272 0.000 1.072 4 S CB 0.995 64.171 63.200 -0.039 0.000 1.027 4 S HN 0.418 nan 8.310 nan 0.000 0.500 5 F N 2.410 122.629 119.950 0.448 0.000 2.394 5 F HA 0.562 5.088 4.527 -0.001 0.000 0.340 5 F C 0.198 176.339 175.800 0.568 0.000 1.105 5 F CA -1.450 56.851 58.000 0.502 0.000 1.124 5 F CB 1.309 40.572 39.000 0.438 0.000 1.145 5 F HN 0.369 nan 8.300 nan 0.000 0.505 6 M N 5.295 125.305 119.600 0.684 0.000 2.134 6 M HA 0.658 5.137 4.480 -0.001 0.000 0.310 6 M C -1.958 174.542 176.300 0.334 0.000 0.966 6 M CA -0.535 55.080 55.300 0.525 0.000 0.922 6 M CB 1.248 34.142 32.600 0.490 0.000 1.537 6 M HN 0.313 nan 8.290 nan 0.000 0.424 7 V N 3.963 123.992 119.914 0.191 0.000 3.048 7 V HA 0.973 5.092 4.120 -0.001 0.000 0.303 7 V C -1.784 174.329 176.094 0.031 0.000 1.214 7 V CA -0.247 62.049 62.300 -0.006 0.000 0.984 7 V CB 2.277 33.798 31.823 -0.503 0.000 1.054 7 V HN 1.050 nan 8.190 nan 0.000 0.430 8 A N 7.598 130.469 122.820 0.084 0.000 2.330 8 A HA 0.965 5.284 4.320 -0.001 0.000 0.313 8 A C -0.607 177.094 177.584 0.194 0.000 1.124 8 A CA -0.445 51.676 52.037 0.140 0.000 0.774 8 A CB 1.337 20.489 19.000 0.254 0.000 1.198 8 A HN 1.508 nan 8.150 nan 0.000 0.465 9 M N 1.668 121.286 119.600 0.030 0.000 2.631 9 M HA 0.716 5.196 4.480 -0.001 0.000 0.288 9 M C -1.263 175.011 176.300 -0.044 0.000 1.260 9 M CA -0.782 54.570 55.300 0.087 0.000 0.842 9 M CB 1.988 34.628 32.600 0.067 0.000 1.743 9 M HN 0.628 nan 8.290 nan 0.000 0.461 10 D N 0.645 121.086 120.400 0.067 0.000 2.539 10 D HA 0.141 4.780 4.640 -0.001 0.000 0.280 10 D C 0.589 176.937 176.300 0.080 0.000 1.208 10 D CA 0.079 54.133 54.000 0.091 0.000 1.088 10 D CB 0.227 41.242 40.800 0.359 0.000 1.149 10 D HN 0.900 nan 8.370 nan 0.000 0.596 11 E N -1.006 119.223 120.200 0.049 0.000 2.409 11 E HA -0.135 4.214 4.350 -0.001 0.000 0.198 11 E C 0.120 176.739 176.600 0.032 0.000 1.024 11 E CA 0.826 57.216 56.400 -0.016 0.000 0.861 11 E CB -0.611 29.043 29.700 -0.078 0.000 0.788 11 E HN 0.451 nan 8.360 nan 0.000 0.521 12 N N 0.360 119.126 118.700 0.110 0.000 2.282 12 N HA 0.268 5.007 4.740 -0.001 0.000 0.240 12 N C -0.760 174.924 175.510 0.290 0.000 1.182 12 N CA -0.325 52.827 53.050 0.169 0.000 0.874 12 N CB 0.604 39.209 38.487 0.195 0.000 1.126 12 N HN 0.038 nan 8.380 nan 0.000 0.516 13 R N -1.273 119.373 120.500 0.245 0.000 3.963 13 R HA -0.131 4.208 4.340 -0.001 0.000 0.394 13 R C -0.644 175.861 176.300 0.341 0.000 1.131 13 R CA 0.224 56.511 56.100 0.313 0.000 1.059 13 R CB -2.389 28.119 30.300 0.346 0.000 1.614 13 R HN 0.039 nan 8.270 nan 0.000 0.546 14 V N 2.602 122.648 119.914 0.221 0.000 2.585 14 V HA 0.012 4.131 4.120 -0.001 0.000 0.296 14 V C 1.863 178.032 176.094 0.125 0.000 1.035 14 V CA 1.219 63.487 62.300 -0.054 0.000 1.084 14 V CB 0.861 32.658 31.823 -0.043 0.000 0.953 14 V HN 0.380 nan 8.190 nan 0.000 0.483 15 I N 1.773 122.339 120.570 -0.007 0.000 4.403 15 I HA 0.643 4.812 4.170 -0.001 0.000 0.331 15 I C 0.703 176.658 176.117 -0.271 0.000 1.327 15 I CA 0.199 61.511 61.300 0.019 0.000 1.175 15 I CB 0.836 38.917 38.000 0.134 0.000 1.165 15 I HN 0.606 nan 8.210 nan 0.000 0.413 16 G N 1.512 110.139 108.800 -0.288 0.000 2.704 16 G HA2 0.539 4.498 3.960 -0.001 0.000 0.293 16 G HA3 0.539 4.498 3.960 -0.001 0.000 0.293 16 G C -2.002 172.735 174.900 -0.272 0.000 1.421 16 G CA -0.629 44.283 45.100 -0.313 0.000 0.870 16 G HN 0.098 nan 8.290 nan 0.000 0.492 17 K N 1.209 121.465 120.400 -0.241 0.000 2.581 17 K HA 0.370 4.689 4.320 -0.001 0.000 0.249 17 K C -0.940 175.584 176.600 -0.127 0.000 0.966 17 K CA -0.546 55.645 56.287 -0.160 0.000 0.811 17 K CB 1.284 33.703 32.500 -0.136 0.000 1.223 17 K HN 0.497 nan 8.250 nan 0.000 0.438 18 D N 3.218 123.567 120.400 -0.085 0.000 2.686 18 D HA -0.214 4.425 4.640 -0.001 0.000 0.235 18 D C -0.185 176.069 176.300 -0.077 0.000 1.160 18 D CA 1.361 55.322 54.000 -0.064 0.000 0.645 18 D CB -0.893 39.877 40.800 -0.050 0.000 1.039 18 D HN 0.930 nan 8.370 nan 0.000 0.423 19 N N -0.394 118.254 118.700 -0.086 0.000 2.714 19 N HA -0.234 4.506 4.740 -0.001 0.000 0.250 19 N C -0.705 174.733 175.510 -0.119 0.000 1.117 19 N CA 1.470 54.466 53.050 -0.090 0.000 0.719 19 N CB -0.367 38.083 38.487 -0.062 0.000 1.081 19 N HN 0.598 nan 8.380 nan 0.000 0.557 20 N N -0.817 117.788 118.700 -0.159 0.000 2.902 20 N HA 0.502 5.241 4.740 -0.001 0.000 0.268 20 N C -1.121 174.201 175.510 -0.314 0.000 1.450 20 N CA -0.550 52.378 53.050 -0.203 0.000 0.819 20 N CB 0.676 39.062 38.487 -0.169 0.000 1.540 20 N HN 0.081 nan 8.380 nan 0.000 0.545 21 L N 1.856 122.839 121.223 -0.401 0.000 2.349 21 L HA 0.374 4.713 4.340 -0.001 0.000 0.275 21 L C -1.278 175.162 176.870 -0.716 0.000 1.115 21 L CA -1.312 53.109 54.840 -0.698 0.000 0.820 21 L CB 0.884 42.492 42.059 -0.752 0.000 1.135 21 L HN 0.518 nan 8.230 nan 0.000 0.445 22 P HA -0.015 nan 4.420 nan 0.000 0.236 22 P C -1.032 175.978 177.300 -0.484 0.000 1.177 22 P CA 0.488 63.218 63.100 -0.617 0.000 0.773 22 P CB 0.107 31.471 31.700 -0.561 0.000 0.878 23 W N -1.464 119.562 121.300 -0.458 0.000 3.029 23 W HA 0.631 5.291 4.660 -0.000 0.000 0.339 23 W C -0.887 175.560 176.519 -0.120 0.000 1.198 23 W CA -1.361 55.804 57.345 -0.300 0.000 1.148 23 W CB 0.956 30.063 29.460 -0.589 0.000 1.451 23 W HN -0.489 nan 8.180 nan 0.000 0.564 24 R N 2.427 123.105 120.500 0.297 0.000 2.388 24 R HA 0.546 4.885 4.340 -0.001 0.000 0.314 24 R C -1.698 174.735 176.300 0.222 0.000 0.959 24 R CA -0.669 55.541 56.100 0.184 0.000 0.851 24 R CB 0.664 31.021 30.300 0.095 0.000 1.168 24 R HN 0.852 nan 8.270 nan 0.000 0.472 25 L N 7.735 129.078 121.223 0.199 0.000 2.433 25 L HA 0.369 4.708 4.340 -0.001 0.000 0.256 25 L C -1.548 175.371 176.870 0.082 0.000 1.063 25 L CA -1.751 53.133 54.840 0.074 0.000 0.922 25 L CB 2.051 44.017 42.059 -0.154 0.000 1.238 25 L HN 0.425 nan 8.230 nan 0.000 0.466 26 P HA -0.200 nan 4.420 nan 0.000 0.216 26 P C 1.589 178.962 177.300 0.121 0.000 1.150 26 P CA 1.136 64.290 63.100 0.089 0.000 0.837 26 P CB 0.463 32.205 31.700 0.069 0.000 0.786 27 S N -0.689 115.100 115.700 0.149 0.000 2.383 27 S HA -0.152 4.317 4.470 -0.001 0.000 0.227 27 S C 2.093 176.882 174.600 0.315 0.000 1.026 27 S CA 0.909 59.241 58.200 0.219 0.000 0.981 27 S CB -0.750 62.606 63.200 0.260 0.000 0.818 27 S HN 0.018 nan 8.310 nan 0.000 0.472 28 E N 0.537 120.906 120.200 0.281 0.000 2.106 28 E HA -0.078 4.272 4.350 -0.001 0.000 0.192 28 E C 1.990 178.793 176.600 0.337 0.000 0.984 28 E CA 0.822 57.439 56.400 0.361 0.000 0.806 28 E CB -0.266 29.467 29.700 0.054 0.000 0.750 28 E HN 0.445 nan 8.360 nan 0.000 0.458 29 L N 1.233 122.589 121.223 0.220 0.000 2.083 29 L HA -0.215 4.125 4.340 -0.001 0.000 0.209 29 L C 2.527 179.491 176.870 0.156 0.000 1.083 29 L CA 1.274 56.223 54.840 0.182 0.000 0.752 29 L CB -0.422 41.713 42.059 0.126 0.000 0.899 29 L HN 0.048 nan 8.230 nan 0.000 0.433 30 Q N -1.687 118.205 119.800 0.154 0.000 2.119 30 Q HA -0.228 4.111 4.340 -0.001 0.000 0.201 30 Q C 2.161 178.215 176.000 0.091 0.000 0.972 30 Q CA 1.546 57.412 55.803 0.104 0.000 0.847 30 Q CB -0.884 27.915 28.738 0.103 0.000 0.903 30 Q HN 0.594 nan 8.270 nan 0.000 0.433 31 Y N 1.063 121.375 120.300 0.021 0.000 2.165 31 Y HA -0.227 4.323 4.550 -0.001 0.000 0.286 31 Y C 2.066 177.916 175.900 -0.084 0.000 1.155 31 Y CA 1.297 59.340 58.100 -0.096 0.000 1.164 31 Y CB -0.117 38.187 38.460 -0.260 0.000 0.978 31 Y HN -0.107 nan 8.280 nan 0.000 0.513 32 V N 1.114 121.082 119.914 0.090 0.000 2.295 32 V HA -0.333 3.787 4.120 -0.001 0.000 0.246 32 V C 2.441 178.442 176.094 -0.154 0.000 1.049 32 V CA 2.390 64.690 62.300 -0.001 0.000 1.024 32 V CB -0.819 31.138 31.823 0.223 0.000 0.648 32 V HN 0.405 nan 8.190 nan 0.000 0.447 33 K N 0.941 121.292 120.400 -0.082 0.000 2.032 33 K HA -0.276 4.043 4.320 -0.001 0.000 0.209 33 K C 2.289 178.779 176.600 -0.184 0.000 1.048 33 K CA 2.248 58.465 56.287 -0.118 0.000 0.927 33 K CB -0.307 32.161 32.500 -0.054 0.000 0.712 33 K HN 0.485 nan 8.250 nan 0.000 0.441 34 K N -0.299 119.985 120.400 -0.192 0.000 2.097 34 K HA -0.106 4.213 4.320 -0.001 0.000 0.206 34 K C 1.515 177.942 176.600 -0.288 0.000 1.049 34 K CA 1.924 58.087 56.287 -0.207 0.000 0.933 34 K CB -0.097 32.295 32.500 -0.179 0.000 0.717 34 K HN 0.136 nan 8.250 nan 0.000 0.442 35 T N 0.228 114.505 114.554 -0.461 0.000 2.942 35 T HA -0.076 4.273 4.350 -0.001 0.000 0.265 35 T C 1.824 176.178 174.700 -0.577 0.000 1.062 35 T CA 1.621 63.392 62.100 -0.548 0.000 1.139 35 T CB -0.119 68.251 68.868 -0.830 0.000 0.883 35 T HN 0.581 nan 8.240 nan 0.000 0.468 36 T N -0.754 113.415 114.554 -0.641 0.000 3.051 36 T HA 0.262 4.611 4.350 -0.001 0.000 0.255 36 T C 0.853 175.428 174.700 -0.208 0.000 1.085 36 T CA -0.240 61.426 62.100 -0.724 0.000 1.109 36 T CB -0.404 68.009 68.868 -0.758 0.000 0.921 36 T HN 0.043 nan 8.240 nan 0.000 0.488 37 M N 2.744 122.237 119.600 -0.179 0.000 2.286 37 M HA 0.348 4.827 4.480 -0.001 0.000 0.365 37 M C 1.427 177.660 176.300 -0.111 0.000 1.443 37 M CA 0.549 55.776 55.300 -0.121 0.000 0.951 37 M CB -0.897 31.633 32.600 -0.116 0.000 1.961 37 M HN 0.674 nan 8.290 nan 0.000 0.468 38 G N 2.877 111.587 108.800 -0.150 0.000 2.159 38 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.256 38 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.256 38 G C -0.040 174.620 174.900 -0.399 0.000 0.977 38 G CA 0.196 45.139 45.100 -0.261 0.000 0.652 38 G HN 0.882 nan 8.290 nan 0.000 0.531 39 H N -0.170 118.918 119.070 0.029 0.000 2.768 39 H HA 0.419 4.974 4.556 -0.001 0.000 0.371 39 H C -2.635 172.737 175.328 0.074 0.000 1.151 39 H CA -1.858 54.251 56.048 0.102 0.000 1.165 39 H CB 2.068 32.009 29.762 0.299 0.000 1.722 39 H HN 0.014 nan 8.280 nan 0.000 0.543 40 P HA -0.012 nan 4.420 nan 0.000 0.268 40 P C -0.491 176.865 177.300 0.093 0.000 1.204 40 P CA -0.270 62.884 63.100 0.090 0.000 0.768 40 P CB 0.564 32.303 31.700 0.066 0.000 0.842 41 L N 5.063 126.274 121.223 -0.019 0.000 2.272 41 L HA 0.327 4.666 4.340 -0.001 0.000 0.289 41 L C -0.254 176.587 176.870 -0.048 0.000 1.032 41 L CA -0.192 54.595 54.840 -0.089 0.000 0.810 41 L CB 0.563 42.430 42.059 -0.319 0.000 1.205 41 L HN 0.247 nan 8.230 nan 0.000 0.422 42 I N 5.146 125.701 120.570 -0.026 0.000 2.312 42 I HA 0.425 4.594 4.170 -0.001 0.000 0.290 42 I C -0.044 176.051 176.117 -0.036 0.000 1.008 42 I CA -0.363 60.881 61.300 -0.093 0.000 1.226 42 I CB 0.895 38.720 38.000 -0.291 0.000 1.371 42 I HN 0.552 nan 8.210 nan 0.000 0.468 43 M N 4.206 123.802 119.600 -0.007 0.000 2.395 43 M HA 0.517 4.996 4.480 -0.001 0.000 0.307 43 M C 0.494 176.792 176.300 -0.004 0.000 1.091 43 M CA -0.516 54.810 55.300 0.043 0.000 0.919 43 M CB 2.482 35.184 32.600 0.170 0.000 1.662 43 M HN 0.666 nan 8.290 nan 0.000 0.440 44 G N 1.189 109.965 108.800 -0.040 0.000 2.554 44 G HA2 0.086 4.045 3.960 -0.001 0.000 0.238 44 G HA3 0.086 4.045 3.960 -0.001 0.000 0.238 44 G C 0.722 175.610 174.900 -0.019 0.000 1.259 44 G CA -0.292 44.780 45.100 -0.047 0.000 0.843 44 G HN 0.861 nan 8.290 nan 0.000 0.582 45 R N 0.991 121.447 120.500 -0.073 0.000 2.091 45 R HA -0.096 4.244 4.340 -0.001 0.000 0.238 45 R C 2.272 178.577 176.300 0.009 0.000 1.136 45 R CA 1.676 57.721 56.100 -0.092 0.000 0.959 45 R CB -0.321 29.807 30.300 -0.287 0.000 0.856 45 R HN 0.647 nan 8.270 nan 0.000 0.437 46 K N 0.169 120.556 120.400 -0.022 0.000 2.026 46 K HA -0.157 4.162 4.320 -0.001 0.000 0.208 46 K C 1.939 178.532 176.600 -0.012 0.000 1.048 46 K CA 1.520 57.798 56.287 -0.015 0.000 0.929 46 K CB -0.344 32.137 32.500 -0.033 0.000 0.713 46 K HN 0.143 nan 8.250 nan 0.000 0.439 47 N N 1.007 119.698 118.700 -0.016 0.000 2.036 47 N HA -0.249 4.490 4.740 -0.001 0.000 0.195 47 N C 1.741 177.265 175.510 0.022 0.000 1.037 47 N CA 1.565 54.603 53.050 -0.021 0.000 0.855 47 N CB -0.507 37.960 38.487 -0.033 0.000 1.033 47 N HN 0.211 nan 8.380 nan 0.000 0.423 48 Y N 1.228 121.531 120.300 0.005 0.000 2.165 48 Y HA -0.147 4.402 4.550 -0.002 0.000 0.286 48 Y C 2.035 177.959 175.900 0.039 0.000 1.155 48 Y CA 2.057 60.179 58.100 0.037 0.000 1.164 48 Y CB -0.306 38.184 38.460 0.050 0.000 0.978 48 Y HN 0.268 nan 8.280 nan 0.000 0.513 49 E N -0.324 119.859 120.200 -0.029 0.000 2.150 49 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 49 E C 2.341 178.848 176.600 -0.155 0.000 0.985 49 E CA 0.718 57.076 56.400 -0.069 0.000 0.814 49 E CB -0.261 29.491 29.700 0.087 0.000 0.752 49 E HN 0.585 nan 8.360 nan 0.000 0.466 50 A N 1.257 123.998 122.820 -0.130 0.000 1.933 50 A HA -0.159 4.160 4.320 -0.001 0.000 0.218 50 A C 2.144 179.629 177.584 -0.165 0.000 1.175 50 A CA 0.973 52.934 52.037 -0.127 0.000 0.628 50 A CB -0.492 18.443 19.000 -0.109 0.000 0.814 50 A HN 0.116 nan 8.150 nan 0.000 0.444 51 I N -1.333 119.104 120.570 -0.222 0.000 2.202 51 I HA -0.076 4.093 4.170 -0.001 0.000 0.242 51 I C 2.155 178.101 176.117 -0.286 0.000 1.091 51 I CA 1.372 62.538 61.300 -0.224 0.000 1.368 51 I CB -0.419 37.463 38.000 -0.196 0.000 1.058 51 I HN 0.508 nan 8.210 nan 0.000 0.410 52 G N 1.278 109.776 108.800 -0.503 0.000 2.199 52 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.254 52 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.254 52 G C 0.420 175.172 174.900 -0.247 0.000 0.982 52 G CA 0.313 45.202 45.100 -0.352 0.000 0.632 52 G HN 0.574 nan 8.290 nan 0.000 0.529 53 R N -0.848 119.504 120.500 -0.246 0.000 2.668 53 R HA 0.619 4.958 4.340 -0.001 0.000 0.272 53 R C -3.458 172.918 176.300 0.126 0.000 1.019 53 R CA -2.098 54.002 56.100 0.000 0.000 0.894 53 R CB 1.148 31.442 30.300 -0.011 0.000 1.228 53 R HN 0.036 nan 8.270 nan 0.000 0.460 54 P HA 0.038 nan 4.420 nan 0.000 0.264 54 P C -0.597 176.750 177.300 0.079 0.000 1.193 54 P CA -0.046 63.165 63.100 0.184 0.000 0.763 54 P CB 0.481 32.240 31.700 0.099 0.000 0.810 55 L N 6.116 127.369 121.223 0.050 0.000 2.319 55 L HA 0.304 4.643 4.340 -0.001 0.000 0.280 55 L C -1.679 175.170 176.870 -0.035 0.000 1.099 55 L CA -1.987 52.844 54.840 -0.014 0.000 0.828 55 L CB 0.353 42.370 42.059 -0.069 0.000 1.150 55 L HN 0.238 nan 8.230 nan 0.000 0.442 56 P HA 0.103 nan 4.420 nan 0.000 0.272 56 P C 0.697 177.964 177.300 -0.054 0.000 1.223 56 P CA 0.204 63.283 63.100 -0.035 0.000 0.784 56 P CB 1.197 32.881 31.700 -0.028 0.000 0.923 57 G N 1.317 110.087 108.800 -0.051 0.000 2.159 57 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.256 57 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.256 57 G C 0.132 174.988 174.900 -0.073 0.000 0.977 57 G CA -0.079 44.984 45.100 -0.062 0.000 0.652 57 G HN 0.670 nan 8.290 nan 0.000 0.531 58 R N -0.765 119.693 120.500 -0.070 0.000 2.725 58 R HA 0.552 4.891 4.340 -0.001 0.000 0.277 58 R C 0.078 176.347 176.300 -0.052 0.000 0.987 58 R CA -1.023 55.036 56.100 -0.069 0.000 0.901 58 R CB 1.218 31.455 30.300 -0.104 0.000 1.207 58 R HN 0.168 nan 8.270 nan 0.000 0.463 59 R N 1.700 122.180 120.500 -0.035 0.000 2.446 59 R HA 0.050 4.390 4.340 -0.001 0.000 0.314 59 R C -0.628 175.647 176.300 -0.043 0.000 1.003 59 R CA 0.151 56.233 56.100 -0.029 0.000 1.018 59 R CB 0.061 30.355 30.300 -0.011 0.000 0.945 59 R HN 0.382 nan 8.270 nan 0.000 0.419 60 N N 3.531 122.201 118.700 -0.051 0.000 2.420 60 N HA 0.235 4.974 4.740 -0.001 0.000 0.249 60 N C -0.791 174.667 175.510 -0.087 0.000 1.033 60 N CA -0.076 52.936 53.050 -0.063 0.000 0.944 60 N CB 0.923 39.384 38.487 -0.044 0.000 1.113 60 N HN 0.376 nan 8.380 nan 0.000 0.502 61 I N 3.358 123.881 120.570 -0.078 0.000 2.382 61 I HA 0.383 4.552 4.170 -0.001 0.000 0.286 61 I C -0.336 175.722 176.117 -0.099 0.000 1.002 61 I CA -0.623 60.625 61.300 -0.087 0.000 1.135 61 I CB 1.105 39.069 38.000 -0.061 0.000 1.288 61 I HN 0.262 nan 8.210 nan 0.000 0.448 62 I N 6.743 127.231 120.570 -0.136 0.000 2.336 62 I HA 0.328 4.497 4.170 -0.001 0.000 0.292 62 I C -0.297 175.730 176.117 -0.150 0.000 0.991 62 I CA -0.896 60.324 61.300 -0.134 0.000 1.227 62 I CB 1.664 39.562 38.000 -0.170 0.000 1.366 62 I HN 0.173 nan 8.210 nan 0.000 0.466 63 V N 4.987 124.829 119.914 -0.119 0.000 2.370 63 V HA 0.510 4.629 4.120 -0.001 0.000 0.279 63 V C 0.128 176.125 176.094 -0.162 0.000 1.029 63 V CA -0.160 62.069 62.300 -0.119 0.000 0.870 63 V CB 1.214 33.033 31.823 -0.007 0.000 0.984 63 V HN 0.853 nan 8.190 nan 0.000 0.451 64 T N 4.122 118.563 114.554 -0.187 0.000 2.894 64 T HA 0.401 4.750 4.350 -0.001 0.000 0.309 64 T C 0.512 175.226 174.700 0.023 0.000 1.208 64 T CA -0.640 61.359 62.100 -0.169 0.000 1.016 64 T CB 1.813 70.445 68.868 -0.392 0.000 1.192 64 T HN 0.618 nan 8.240 nan 0.000 0.491 65 R N 1.495 122.002 120.500 0.011 0.000 2.297 65 R HA 0.173 4.513 4.340 -0.001 0.000 0.197 65 R C 0.710 177.035 176.300 0.042 0.000 0.943 65 R CA 0.006 56.133 56.100 0.045 0.000 1.038 65 R CB -0.035 30.262 30.300 -0.006 0.000 0.957 65 R HN 0.539 nan 8.270 nan 0.000 0.484 66 N N 1.790 120.523 118.700 0.055 0.000 2.399 66 N HA -0.050 4.689 4.740 -0.001 0.000 0.259 66 N C 0.603 176.163 175.510 0.084 0.000 1.160 66 N CA -0.196 52.889 53.050 0.057 0.000 0.946 66 N CB 0.655 39.181 38.487 0.066 0.000 1.156 66 N HN 0.022 nan 8.380 nan 0.000 0.489 67 E N 2.440 122.592 120.200 -0.080 0.000 2.347 67 E HA -0.055 4.294 4.350 -0.001 0.000 0.196 67 E C 1.287 177.862 176.600 -0.041 0.000 1.008 67 E CA 0.346 56.606 56.400 -0.233 0.000 0.852 67 E CB 0.220 29.768 29.700 -0.253 0.000 0.783 67 E HN 0.758 nan 8.360 nan 0.000 0.505 68 G N -0.089 108.737 108.800 0.044 0.000 3.337 68 G HA2 -0.054 3.905 3.960 -0.001 0.000 0.246 68 G HA3 -0.054 3.905 3.960 -0.001 0.000 0.246 68 G C -0.055 174.881 174.900 0.059 0.000 1.131 68 G CA -0.438 44.730 45.100 0.113 0.000 0.773 68 G HN 0.101 nan 8.290 nan 0.000 0.544 69 Y N 1.980 122.183 120.300 -0.162 0.000 2.402 69 Y HA 0.446 4.995 4.550 -0.001 0.000 0.333 69 Y C -0.231 175.378 175.900 -0.484 0.000 1.076 69 Y CA -0.307 57.693 58.100 -0.167 0.000 1.299 69 Y CB 0.352 38.768 38.460 -0.074 0.000 1.197 69 Y HN 0.276 nan 8.280 nan 0.000 0.517 70 H N 2.766 121.577 119.070 -0.433 0.000 2.865 70 H HA 0.645 5.200 4.556 -0.001 0.000 0.362 70 H C -1.387 173.688 175.328 -0.420 0.000 1.114 70 H CA -0.900 54.969 56.048 -0.297 0.000 1.208 70 H CB 1.701 31.377 29.762 -0.144 0.000 1.727 70 H HN 0.411 nan 8.280 nan 0.000 0.534 71 V N 1.873 121.677 119.914 -0.184 0.000 2.638 71 V HA 0.148 4.267 4.120 -0.001 0.000 0.306 71 V C -0.036 176.015 176.094 -0.072 0.000 1.052 71 V CA -0.957 61.250 62.300 -0.155 0.000 0.885 71 V CB 1.928 33.625 31.823 -0.210 0.000 0.999 71 V HN 0.800 nan 8.190 nan 0.000 0.424 72 E N 2.927 123.106 120.200 -0.034 0.000 2.417 72 E HA 0.339 4.688 4.350 -0.001 0.000 0.261 72 E C 1.189 177.783 176.600 -0.011 0.000 1.000 72 E CA 1.133 57.523 56.400 -0.017 0.000 0.919 72 E CB 0.458 30.153 29.700 -0.008 0.000 0.955 72 E HN 1.158 nan 8.360 nan 0.000 0.455 73 G N 3.080 111.870 108.800 -0.016 0.000 2.159 73 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.256 73 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.256 73 G C -0.097 174.783 174.900 -0.034 0.000 0.977 73 G CA 0.034 45.126 45.100 -0.014 0.000 0.652 73 G HN 0.607 nan 8.290 nan 0.000 0.531 74 C N -0.156 119.105 119.300 -0.066 0.000 2.889 74 C HA 0.758 5.217 4.460 -0.001 0.000 0.307 74 C C 0.183 175.120 174.990 -0.088 0.000 1.251 74 C CA -0.985 57.965 59.018 -0.115 0.000 1.593 74 C CB 1.950 29.538 27.740 -0.253 0.000 2.104 74 C HN 0.526 nan 8.230 nan 0.000 0.476 75 E N 0.412 120.558 120.200 -0.089 0.000 2.202 75 E HA 0.627 4.976 4.350 -0.001 0.000 0.272 75 E C -1.297 175.242 176.600 -0.101 0.000 0.951 75 E CA -0.453 55.906 56.400 -0.068 0.000 0.813 75 E CB 1.773 31.445 29.700 -0.046 0.000 1.151 75 E HN 0.393 nan 8.360 nan 0.000 0.398 76 V N 1.784 121.634 119.914 -0.106 0.000 2.448 76 V HA 0.665 4.784 4.120 -0.001 0.000 0.295 76 V C -0.366 175.540 176.094 -0.314 0.000 1.025 76 V CA -0.591 61.594 62.300 -0.192 0.000 0.859 76 V CB 1.338 33.068 31.823 -0.156 0.000 0.988 76 V HN 0.779 nan 8.190 nan 0.000 0.431 77 A N 2.593 125.187 122.820 -0.378 0.000 2.380 77 A HA 0.822 5.141 4.320 -0.001 0.000 0.315 77 A C -0.334 176.932 177.584 -0.530 0.000 1.101 77 A CA -0.477 51.343 52.037 -0.363 0.000 0.771 77 A CB 1.023 19.939 19.000 -0.140 0.000 1.287 77 A HN 1.003 nan 8.150 nan 0.000 0.436 78 H N -0.060 118.982 119.070 -0.047 0.000 2.923 78 H HA 0.392 4.948 4.556 -0.001 0.000 0.268 78 H C 0.119 175.402 175.328 -0.075 0.000 1.148 78 H CA 0.646 56.658 56.048 -0.060 0.000 1.146 78 H CB 0.645 30.375 29.762 -0.053 0.000 1.607 78 H HN 0.721 nan 8.280 nan 0.000 0.566 79 S N -1.677 114.007 115.700 -0.025 0.000 2.587 79 S HA 0.174 4.644 4.470 -0.001 0.000 0.269 79 S C 0.596 175.065 174.600 -0.219 0.000 1.154 79 S CA -0.609 57.525 58.200 -0.110 0.000 0.824 79 S CB 1.041 64.192 63.200 -0.082 0.000 1.118 79 S HN -0.129 nan 8.310 nan 0.000 0.462 80 V N 1.601 121.257 119.914 -0.430 0.000 2.282 80 V HA -0.165 3.954 4.120 -0.001 0.000 0.249 80 V C 2.632 178.260 176.094 -0.777 0.000 1.057 80 V CA 2.348 64.159 62.300 -0.815 0.000 1.032 80 V CB -0.925 30.281 31.823 -1.028 0.000 0.645 80 V HN 0.897 nan 8.190 nan 0.000 0.447 81 E N -0.299 119.640 120.200 -0.435 0.000 2.106 81 E HA -0.239 4.110 4.350 -0.001 0.000 0.192 81 E C 2.205 178.762 176.600 -0.071 0.000 0.984 81 E CA 1.222 57.504 56.400 -0.196 0.000 0.806 81 E CB -0.170 29.493 29.700 -0.061 0.000 0.750 81 E HN 0.746 nan 8.360 nan 0.000 0.458 82 E N 0.696 120.850 120.200 -0.077 0.000 2.106 82 E HA -0.116 4.233 4.350 -0.001 0.000 0.192 82 E C 2.139 178.740 176.600 0.002 0.000 0.984 82 E CA 0.673 57.066 56.400 -0.011 0.000 0.806 82 E CB 0.270 29.974 29.700 0.006 0.000 0.750 82 E HN -0.019 nan 8.360 nan 0.000 0.458 83 V N 0.801 120.693 119.914 -0.036 0.000 2.287 83 V HA -0.267 3.852 4.120 -0.001 0.000 0.248 83 V C 2.089 178.282 176.094 0.165 0.000 1.053 83 V CA 1.865 64.186 62.300 0.034 0.000 1.027 83 V CB -0.659 31.213 31.823 0.081 0.000 0.646 83 V HN 0.364 nan 8.190 nan 0.000 0.447 84 F N 0.089 120.052 119.950 0.023 0.000 2.134 84 F HA -0.229 4.297 4.527 -0.002 0.000 0.299 84 F C 2.634 178.442 175.800 0.014 0.000 1.097 84 F CA 1.385 59.384 58.000 -0.001 0.000 1.264 84 F CB -0.167 38.805 39.000 -0.047 0.000 1.001 84 F HN 0.221 nan 8.300 nan 0.000 0.479 85 E N 1.379 121.699 120.200 0.201 0.000 2.038 85 E HA -0.208 4.142 4.350 -0.001 0.000 0.195 85 E C 2.023 178.680 176.600 0.096 0.000 1.000 85 E CA 1.377 57.849 56.400 0.119 0.000 0.803 85 E CB -0.559 29.189 29.700 0.081 0.000 0.750 85 E HN 0.368 nan 8.360 nan 0.000 0.448 86 L N -0.539 120.735 121.223 0.084 0.000 2.191 86 L HA -0.165 4.174 4.340 -0.001 0.000 0.212 86 L C 1.696 178.609 176.870 0.072 0.000 1.103 86 L CA 0.835 55.712 54.840 0.062 0.000 0.769 86 L CB -0.095 41.988 42.059 0.040 0.000 0.908 86 L HN 0.316 nan 8.230 nan 0.000 0.438 87 C N -0.655 118.708 119.300 0.104 0.000 2.778 87 C HA 0.061 4.520 4.460 -0.001 0.000 0.294 87 C C 2.268 177.317 174.990 0.098 0.000 1.331 87 C CA -0.767 58.312 59.018 0.101 0.000 1.741 87 C CB -0.850 26.964 27.740 0.125 0.000 2.106 87 C HN 0.486 nan 8.230 nan 0.000 0.603 88 K N 1.422 121.879 120.400 0.096 0.000 2.152 88 K HA -0.151 4.168 4.320 -0.001 0.000 0.206 88 K C 0.836 177.494 176.600 0.097 0.000 1.048 88 K CA 1.907 58.248 56.287 0.089 0.000 0.933 88 K CB -0.393 32.159 32.500 0.087 0.000 0.721 88 K HN 0.549 nan 8.250 nan 0.000 0.447 89 N N 0.733 119.482 118.700 0.081 0.000 2.268 89 N HA 0.035 4.774 4.740 -0.001 0.000 0.204 89 N C -0.669 174.880 175.510 0.065 0.000 1.124 89 N CA -0.280 52.813 53.050 0.072 0.000 0.838 89 N CB 0.423 38.942 38.487 0.054 0.000 0.994 89 N HN 0.181 nan 8.380 nan 0.000 0.489 90 E N 0.948 121.192 120.200 0.072 0.000 2.366 90 E HA 0.035 4.384 4.350 -0.001 0.000 0.266 90 E C 0.560 177.207 176.600 0.079 0.000 1.051 90 E CA 0.159 56.607 56.400 0.080 0.000 0.884 90 E CB 1.040 30.792 29.700 0.087 0.000 1.006 90 E HN 0.316 nan 8.360 nan 0.000 0.417 91 E N 1.272 121.532 120.200 0.100 0.000 2.046 91 E HA -0.095 4.255 4.350 -0.001 0.000 0.190 91 E C 0.377 176.995 176.600 0.030 0.000 0.982 91 E CA 0.886 57.335 56.400 0.082 0.000 0.800 91 E CB 0.371 30.150 29.700 0.131 0.000 0.756 91 E HN 0.414 nan 8.360 nan 0.000 0.449 92 E N 0.326 120.536 120.200 0.017 0.000 2.335 92 E HA 0.343 4.692 4.350 -0.001 0.000 0.280 92 E C -1.514 174.973 176.600 -0.189 0.000 0.918 92 E CA -0.472 55.816 56.400 -0.188 0.000 0.765 92 E CB 1.591 31.015 29.700 -0.460 0.000 1.218 92 E HN 0.148 nan 8.360 nan 0.000 0.425 93 I N -0.138 120.290 120.570 -0.237 0.000 2.646 93 I HA 0.602 4.771 4.170 -0.001 0.000 0.299 93 I C -1.356 174.571 176.117 -0.318 0.000 1.036 93 I CA -0.974 60.238 61.300 -0.147 0.000 1.074 93 I CB 1.418 39.409 38.000 -0.014 0.000 1.258 93 I HN 0.325 nan 8.210 nan 0.000 0.430 94 F N 5.682 125.643 119.950 0.018 0.000 2.388 94 F HA 0.483 5.009 4.527 -0.002 0.000 0.358 94 F C 0.092 175.929 175.800 0.062 0.000 1.122 94 F CA -0.812 57.229 58.000 0.069 0.000 1.056 94 F CB 1.453 40.468 39.000 0.026 0.000 1.155 94 F HN 0.225 nan 8.300 nan 0.000 0.461 95 I N 4.575 125.282 120.570 0.228 0.000 2.436 95 I HA -0.035 4.134 4.170 -0.001 0.000 0.289 95 I C 0.354 176.600 176.117 0.215 0.000 1.083 95 I CA 0.194 61.498 61.300 0.007 0.000 1.372 95 I CB -0.086 37.770 38.000 -0.239 0.000 1.408 95 I HN 0.613 nan 8.210 nan 0.000 0.516 96 F N 4.800 124.695 119.950 -0.091 0.000 2.678 96 F HA 0.472 4.998 4.527 -0.001 0.000 0.305 96 F C 1.103 176.792 175.800 -0.185 0.000 1.090 96 F CA 0.192 58.184 58.000 -0.014 0.000 1.272 96 F CB 0.291 39.288 39.000 -0.005 0.000 1.060 96 F HN 0.698 nan 8.300 nan 0.000 0.576 97 G N 0.176 108.578 108.800 -0.663 0.000 2.631 97 G HA2 0.116 4.075 3.960 -0.001 0.000 0.504 97 G HA3 0.116 4.075 3.960 -0.001 0.000 0.504 97 G C 0.340 174.964 174.900 -0.460 0.000 1.306 97 G CA -0.658 43.819 45.100 -1.038 0.000 0.897 97 G HN 0.619 nan 8.290 nan 0.000 0.520 98 G N -1.191 107.412 108.800 -0.328 0.000 2.783 98 G HA2 0.667 4.626 3.960 -0.001 0.000 0.182 98 G HA3 0.667 4.626 3.960 -0.001 0.000 0.182 98 G C 1.728 176.474 174.900 -0.256 0.000 1.516 98 G CA 1.605 46.531 45.100 -0.290 0.000 1.079 98 G HN 2.020 nan 8.290 nan 0.000 0.573 99 A N -1.041 121.810 122.820 0.052 0.000 1.902 99 A HA -0.079 4.240 4.320 -0.001 0.000 0.217 99 A C 2.327 179.981 177.584 0.116 0.000 1.181 99 A CA 2.119 54.280 52.037 0.207 0.000 0.623 99 A CB -0.649 18.468 19.000 0.195 0.000 0.818 99 A HN 0.622 nan 8.150 nan 0.000 0.443 100 Q N -1.182 118.642 119.800 0.040 0.000 2.084 100 Q HA -0.145 4.195 4.340 -0.001 0.000 0.202 100 Q C 1.917 177.938 176.000 0.036 0.000 0.978 100 Q CA 1.360 57.182 55.803 0.032 0.000 0.844 100 Q CB -0.286 28.456 28.738 0.006 0.000 0.898 100 Q HN 0.600 nan 8.270 nan 0.000 0.426 101 I N -0.479 120.079 120.570 -0.020 0.000 2.353 101 I HA -0.221 3.949 4.170 -0.001 0.000 0.248 101 I C 1.648 177.821 176.117 0.093 0.000 1.119 101 I CA 1.186 62.502 61.300 0.027 0.000 1.417 101 I CB -0.367 37.591 38.000 -0.070 0.000 1.078 101 I HN 0.144 nan 8.210 nan 0.000 0.421 102 Y N 0.714 121.034 120.300 0.034 0.000 2.181 102 Y HA -0.240 4.309 4.550 -0.001 0.000 0.288 102 Y C 2.412 178.424 175.900 0.187 0.000 1.146 102 Y CA 1.161 59.242 58.100 -0.032 0.000 1.164 102 Y CB -1.009 37.454 38.460 0.005 0.000 0.982 102 Y HN 0.204 nan 8.280 nan 0.000 0.515 103 D N -0.094 120.463 120.400 0.262 0.000 2.104 103 D HA -0.188 4.451 4.640 -0.001 0.000 0.194 103 D C 2.457 178.864 176.300 0.179 0.000 0.994 103 D CA 0.967 55.071 54.000 0.174 0.000 0.830 103 D CB -0.612 40.243 40.800 0.093 0.000 0.959 103 D HN 0.255 nan 8.370 nan 0.000 0.452 104 L N -0.470 120.837 121.223 0.141 0.000 2.013 104 L HA -0.212 4.127 4.340 -0.001 0.000 0.212 104 L C 1.942 178.830 176.870 0.030 0.000 1.073 104 L CA 1.338 56.182 54.840 0.008 0.000 0.753 104 L CB -0.226 41.760 42.059 -0.122 0.000 0.890 104 L HN 0.022 nan 8.230 nan 0.000 0.432 105 F N -1.791 118.362 119.950 0.339 0.000 2.765 105 F HA -0.025 4.501 4.527 -0.002 0.000 0.302 105 F C 1.756 177.973 175.800 0.696 0.000 1.111 105 F CA -0.255 58.080 58.000 0.559 0.000 1.359 105 F CB 0.062 39.365 39.000 0.506 0.000 1.097 105 F HN -0.018 nan 8.300 nan 0.000 0.577 106 L N 1.876 123.494 121.223 0.657 0.000 2.042 106 L HA -0.104 4.235 4.340 -0.001 0.000 0.210 106 L C -0.644 176.315 176.870 0.148 0.000 1.076 106 L CA 2.157 57.223 54.840 0.378 0.000 0.749 106 L CB -1.629 40.565 42.059 0.224 0.000 0.893 106 L HN -0.078 nan 8.230 nan 0.000 0.432 107 P HA -0.128 nan 4.420 nan 0.000 0.228 107 P C 0.297 177.449 177.300 -0.246 0.000 1.151 107 P CA 1.426 64.385 63.100 -0.235 0.000 0.770 107 P CB -0.090 31.298 31.700 -0.521 0.000 0.786 108 Y N -2.819 117.680 120.300 0.333 0.000 2.445 108 Y HA 0.202 4.751 4.550 -0.001 0.000 0.247 108 Y C 1.093 177.167 175.900 0.290 0.000 1.129 108 Y CA -0.570 57.752 58.100 0.370 0.000 1.251 108 Y CB -0.166 38.568 38.460 0.456 0.000 1.176 108 Y HN -0.293 nan 8.280 nan 0.000 0.522 109 V N 2.525 122.628 119.914 0.315 0.000 2.585 109 V HA -0.035 4.084 4.120 -0.001 0.000 0.296 109 V C 0.377 176.639 176.094 0.279 0.000 1.035 109 V CA 0.863 63.270 62.300 0.178 0.000 1.084 109 V CB 0.809 32.370 31.823 -0.437 0.000 0.953 109 V HN 0.348 nan 8.190 nan 0.000 0.483 110 D N 4.730 125.263 120.400 0.220 0.000 2.422 110 D HA 0.187 4.827 4.640 -0.001 0.000 0.218 110 D C 0.379 176.692 176.300 0.021 0.000 1.047 110 D CA 0.419 54.433 54.000 0.023 0.000 0.885 110 D CB 0.769 41.573 40.800 0.007 0.000 1.035 110 D HN 0.544 nan 8.370 nan 0.000 0.502 111 K N 0.663 121.253 120.400 0.316 0.000 2.525 111 K HA 0.366 4.685 4.320 -0.001 0.000 0.254 111 K C -2.046 174.855 176.600 0.502 0.000 0.934 111 K CA -0.692 55.828 56.287 0.388 0.000 0.802 111 K CB 2.169 34.797 32.500 0.213 0.000 1.295 111 K HN -0.163 nan 8.250 nan 0.000 0.433 112 L N 4.795 126.319 121.223 0.501 0.000 2.342 112 L HA 0.455 4.794 4.340 -0.001 0.000 0.276 112 L C -1.874 175.226 176.870 0.383 0.000 0.997 112 L CA -0.286 54.808 54.840 0.425 0.000 0.838 112 L CB 0.793 42.976 42.059 0.207 0.000 1.224 112 L HN 0.534 nan 8.230 nan 0.000 0.416 113 Y N 6.329 126.890 120.300 0.436 0.000 2.504 113 Y HA 0.507 5.057 4.550 -0.001 0.000 0.339 113 Y C 0.022 176.145 175.900 0.372 0.000 0.974 113 Y CA -0.460 57.905 58.100 0.441 0.000 1.232 113 Y CB 0.939 39.681 38.460 0.472 0.000 1.108 113 Y HN 0.492 nan 8.280 nan 0.000 0.509 114 I N 2.937 123.783 120.570 0.459 0.000 2.418 114 I HA 0.400 4.569 4.170 -0.001 0.000 0.287 114 I C -0.608 175.722 176.117 0.355 0.000 1.008 114 I CA -0.287 61.183 61.300 0.283 0.000 1.104 114 I CB 1.047 39.108 38.000 0.102 0.000 1.264 114 I HN 0.417 nan 8.210 nan 0.000 0.438 115 T N 7.105 121.825 114.554 0.277 0.000 2.780 115 T HA 0.318 4.667 4.350 -0.001 0.000 0.294 115 T C -0.395 174.401 174.700 0.160 0.000 0.949 115 T CA -0.457 61.788 62.100 0.243 0.000 1.074 115 T CB 0.565 69.546 68.868 0.187 0.000 0.910 115 T HN 0.455 nan 8.240 nan 0.000 0.501 116 K N 3.454 124.013 120.400 0.265 0.000 2.293 116 K HA 0.472 4.791 4.320 -0.001 0.000 0.267 116 K C -0.541 176.239 176.600 0.300 0.000 1.010 116 K CA -0.442 55.980 56.287 0.226 0.000 0.875 116 K CB 1.356 34.009 32.500 0.255 0.000 1.106 116 K HN 0.529 nan 8.250 nan 0.000 0.450 117 I N 3.171 123.806 120.570 0.108 0.000 2.331 117 I HA 0.113 4.282 4.170 -0.001 0.000 0.292 117 I C 0.478 176.748 176.117 0.254 0.000 0.998 117 I CA -0.557 60.800 61.300 0.095 0.000 1.267 117 I CB 0.763 38.538 38.000 -0.375 0.000 1.386 117 I HN 0.529 nan 8.210 nan 0.000 0.476 118 H N 6.369 125.501 119.070 0.103 0.000 2.799 118 H HA 0.228 4.783 4.556 -0.002 0.000 0.225 118 H C -0.507 174.876 175.328 0.092 0.000 1.904 118 H CA -0.043 56.064 56.048 0.098 0.000 1.344 118 H CB -0.176 29.668 29.762 0.137 0.000 1.744 118 H HN 0.489 nan 8.280 nan 0.000 0.542 119 H N 0.528 119.564 119.070 -0.057 0.000 3.094 119 H HA 0.334 4.889 4.556 -0.001 0.000 0.346 119 H C -1.606 173.531 175.328 -0.319 0.000 1.238 119 H CA -0.623 55.252 56.048 -0.290 0.000 1.209 119 H CB 2.034 31.400 29.762 -0.661 0.000 1.911 119 H HN 0.405 nan 8.280 nan 0.000 0.540 120 A N 4.937 127.348 122.820 -0.682 0.000 2.412 120 A HA 0.467 4.786 4.320 -0.001 0.000 0.334 120 A C -1.007 176.381 177.584 -0.327 0.000 1.419 120 A CA -0.483 51.357 52.037 -0.328 0.000 0.930 120 A CB -0.720 18.147 19.000 -0.222 0.000 1.149 120 A HN 0.341 nan 8.150 nan 0.000 0.515 121 F N 1.048 121.059 119.950 0.103 0.000 2.380 121 F HA 0.281 4.808 4.527 -0.001 0.000 0.325 121 F C 1.073 176.924 175.800 0.084 0.000 1.136 121 F CA -0.123 57.979 58.000 0.170 0.000 1.171 121 F CB 0.801 39.940 39.000 0.232 0.000 1.230 121 F HN 0.451 nan 8.300 nan 0.000 0.554 122 E N 1.138 121.497 120.200 0.264 0.000 2.338 122 E HA 0.489 4.839 4.350 -0.001 0.000 0.272 122 E C 0.219 176.884 176.600 0.107 0.000 1.029 122 E CA -0.054 56.437 56.400 0.152 0.000 0.872 122 E CB 1.155 30.924 29.700 0.116 0.000 1.015 122 E HN 0.816 nan 8.360 nan 0.000 0.417 123 G N 1.351 110.167 108.800 0.027 0.000 2.559 123 G HA2 0.314 4.273 3.960 -0.001 0.000 0.291 123 G HA3 0.314 4.273 3.960 -0.001 0.000 0.291 123 G C -0.759 174.041 174.900 -0.166 0.000 1.424 123 G CA -0.592 44.441 45.100 -0.111 0.000 0.786 123 G HN 0.450 nan 8.290 nan 0.000 0.485 124 D N -2.049 118.211 120.400 -0.233 0.000 2.514 124 D HA 0.227 4.867 4.640 -0.001 0.000 0.225 124 D C 0.525 176.750 176.300 -0.125 0.000 1.159 124 D CA 0.198 54.145 54.000 -0.089 0.000 0.823 124 D CB 0.993 41.790 40.800 -0.005 0.000 1.097 124 D HN 0.375 nan 8.370 nan 0.000 0.519 125 T N 0.188 114.511 114.554 -0.385 0.000 2.841 125 T HA 0.597 4.947 4.350 -0.001 0.000 0.283 125 T C -1.196 173.270 174.700 -0.390 0.000 1.000 125 T CA -0.458 61.525 62.100 -0.196 0.000 0.977 125 T CB 1.273 70.087 68.868 -0.091 0.000 0.979 125 T HN -0.067 nan 8.240 nan 0.000 0.446 126 F N 1.467 121.484 119.950 0.111 0.000 2.565 126 F HA 0.576 5.102 4.527 -0.002 0.000 0.313 126 F C -0.309 175.610 175.800 0.199 0.000 1.091 126 F CA -1.436 56.651 58.000 0.144 0.000 0.915 126 F CB 1.338 40.394 39.000 0.094 0.000 1.208 126 F HN 0.509 nan 8.300 nan 0.000 0.453 127 F N 6.019 126.113 119.950 0.240 0.000 2.456 127 F HA 0.421 4.947 4.527 -0.002 0.000 0.358 127 F C -2.007 173.873 175.800 0.134 0.000 1.095 127 F CA -2.695 55.385 58.000 0.132 0.000 1.216 127 F CB 0.383 39.390 39.000 0.012 0.000 1.125 127 F HN 0.179 nan 8.300 nan 0.000 0.549 128 P HA -0.045 nan 4.420 nan 0.000 0.267 128 P C -0.765 176.306 177.300 -0.383 0.000 1.200 128 P CA 0.061 62.937 63.100 -0.373 0.000 0.772 128 P CB 0.452 31.953 31.700 -0.331 0.000 0.855 129 E N 2.284 122.377 120.200 -0.178 0.000 2.413 129 E HA 0.135 4.484 4.350 -0.001 0.000 0.263 129 E C 0.113 176.610 176.600 -0.171 0.000 1.015 129 E CA 0.611 56.934 56.400 -0.130 0.000 0.916 129 E CB 0.280 29.923 29.700 -0.094 0.000 0.947 129 E HN 0.461 nan 8.360 nan 0.000 0.440 130 M N 1.736 121.237 119.600 -0.164 0.000 2.386 130 M HA 0.141 4.620 4.480 -0.001 0.000 0.293 130 M C -0.721 175.457 176.300 -0.203 0.000 1.120 130 M CA -0.985 54.188 55.300 -0.212 0.000 0.909 130 M CB 2.231 34.648 32.600 -0.306 0.000 1.661 130 M HN 0.224 nan 8.290 nan 0.000 0.452 131 D N 3.158 123.460 120.400 -0.162 0.000 2.325 131 D HA 0.212 4.852 4.640 -0.001 0.000 0.251 131 D C 0.276 176.480 176.300 -0.161 0.000 1.196 131 D CA -0.046 53.885 54.000 -0.115 0.000 0.866 131 D CB 0.922 41.697 40.800 -0.043 0.000 1.101 131 D HN 0.450 nan 8.370 nan 0.000 0.476 132 M N 2.227 121.724 119.600 -0.172 0.000 2.494 132 M HA 0.058 4.537 4.480 -0.001 0.000 0.232 132 M C 0.290 176.658 176.300 0.113 0.000 1.137 132 M CA 0.067 55.251 55.300 -0.192 0.000 1.012 132 M CB -0.965 31.460 32.600 -0.292 0.000 1.567 132 M HN 0.231 nan 8.290 nan 0.000 0.486 133 T N 2.925 117.546 114.554 0.112 0.000 2.908 133 T HA 0.024 4.373 4.350 -0.001 0.000 0.301 133 T C 1.030 175.878 174.700 0.246 0.000 1.019 133 T CA 0.254 62.438 62.100 0.141 0.000 1.152 133 T CB 0.089 69.007 68.868 0.084 0.000 0.966 133 T HN 0.406 nan 8.240 nan 0.000 0.540 134 N N 0.351 119.154 118.700 0.172 0.000 2.776 134 N HA -0.141 4.598 4.740 -0.001 0.000 0.250 134 N C -1.127 174.413 175.510 0.049 0.000 1.112 134 N CA 0.872 53.978 53.050 0.095 0.000 0.733 134 N CB -1.044 37.460 38.487 0.028 0.000 1.097 134 N HN 0.673 nan 8.380 nan 0.000 0.558 135 W N 1.078 122.396 121.300 0.030 0.000 2.761 135 W HA 0.522 5.180 4.660 -0.002 0.000 0.340 135 W C 0.368 176.959 176.519 0.119 0.000 1.072 135 W CA -0.432 56.953 57.345 0.067 0.000 1.215 135 W CB 1.147 30.632 29.460 0.041 0.000 1.420 135 W HN -0.260 nan 8.180 nan 0.000 0.519 136 K N 1.520 122.136 120.400 0.359 0.000 2.378 136 K HA 0.221 4.540 4.320 -0.001 0.000 0.252 136 K C -0.782 176.002 176.600 0.308 0.000 0.931 136 K CA -1.104 55.350 56.287 0.278 0.000 0.794 136 K CB 2.512 35.092 32.500 0.134 0.000 1.181 136 K HN 0.462 nan 8.250 nan 0.000 0.425 137 E N 2.305 122.639 120.200 0.222 0.000 2.299 137 E HA 0.016 4.365 4.350 -0.001 0.000 0.272 137 E C 0.495 177.084 176.600 -0.019 0.000 1.043 137 E CA -0.176 56.171 56.400 -0.088 0.000 0.895 137 E CB 0.651 30.242 29.700 -0.181 0.000 1.011 137 E HN 0.470 nan 8.360 nan 0.000 0.432 138 V N 2.830 122.737 119.914 -0.012 0.000 3.605 138 V HA 0.407 4.526 4.120 -0.001 0.000 0.284 138 V C -0.212 175.970 176.094 0.146 0.000 1.386 138 V CA -0.275 62.060 62.300 0.059 0.000 1.053 138 V CB -0.153 31.709 31.823 0.065 0.000 0.857 138 V HN 0.492 nan 8.190 nan 0.000 0.436 139 F N -0.085 119.817 119.950 -0.079 0.000 2.635 139 F HA 0.769 5.296 4.527 -0.000 0.000 0.314 139 F C -1.518 174.238 175.800 -0.073 0.000 1.119 139 F CA -0.782 57.194 58.000 -0.041 0.000 1.000 139 F CB 2.028 41.034 39.000 0.009 0.000 1.278 139 F HN -0.098 nan 8.300 nan 0.000 0.446 140 V N 5.413 124.797 119.914 -0.883 0.000 2.851 140 V HA 0.711 4.830 4.120 -0.001 0.000 0.307 140 V C -1.807 173.773 176.094 -0.856 0.000 1.129 140 V CA -0.064 61.790 62.300 -0.743 0.000 0.932 140 V CB 2.056 33.630 31.823 -0.414 0.000 1.024 140 V HN 0.937 nan 8.190 nan 0.000 0.426 141 E N 3.912 123.790 120.200 -0.538 0.000 2.354 141 E HA 0.353 4.702 4.350 -0.001 0.000 0.283 141 E C -1.446 175.004 176.600 -0.251 0.000 0.938 141 E CA -0.805 55.414 56.400 -0.301 0.000 0.777 141 E CB 2.078 31.673 29.700 -0.175 0.000 1.222 141 E HN 0.740 nan 8.360 nan 0.000 0.423 142 K N 1.721 121.891 120.400 -0.383 0.000 2.412 142 K HA 0.269 4.588 4.320 -0.001 0.000 0.281 142 K C 0.138 176.302 176.600 -0.726 0.000 1.027 142 K CA 0.253 56.002 56.287 -0.897 0.000 0.989 142 K CB 0.628 32.658 32.500 -0.784 0.000 0.935 142 K HN 0.583 nan 8.250 nan 0.000 0.475 143 G N 3.084 111.174 108.800 -1.184 0.000 2.572 143 G HA2 0.119 4.078 3.960 -0.001 0.000 0.261 143 G HA3 0.119 4.078 3.960 -0.001 0.000 0.261 143 G C -0.550 173.818 174.900 -0.887 0.000 1.197 143 G CA -0.753 43.583 45.100 -1.273 0.000 0.870 143 G HN 0.586 nan 8.290 nan 0.000 0.548 144 L N 1.295 122.286 121.223 -0.386 0.000 2.433 144 L HA 0.266 4.605 4.340 -0.001 0.000 0.275 144 L C -0.173 176.648 176.870 -0.081 0.000 1.128 144 L CA 0.376 55.125 54.840 -0.153 0.000 0.875 144 L CB 0.329 42.406 42.059 0.030 0.000 1.171 144 L HN 0.347 nan 8.230 nan 0.000 0.463 145 T N 5.053 119.534 114.554 -0.123 0.000 2.772 145 T HA 0.498 4.847 4.350 -0.001 0.000 0.288 145 T C -0.431 174.253 174.700 -0.027 0.000 0.994 145 T CA -0.594 61.487 62.100 -0.032 0.000 0.951 145 T CB 1.316 70.134 68.868 -0.084 0.000 0.933 145 T HN 0.761 nan 8.240 nan 0.000 0.447 146 D N 1.311 121.710 120.400 -0.002 0.000 2.921 146 D HA 0.222 4.861 4.640 -0.001 0.000 0.329 146 D C 0.798 177.085 176.300 -0.022 0.000 1.293 146 D CA -0.742 53.250 54.000 -0.013 0.000 0.964 146 D CB 0.363 41.162 40.800 -0.001 0.000 1.435 146 D HN 0.270 nan 8.370 nan 0.000 0.548 147 E N -0.677 119.511 120.200 -0.020 0.000 2.118 147 E HA -0.126 4.223 4.350 -0.001 0.000 0.195 147 E C 1.355 177.939 176.600 -0.026 0.000 0.992 147 E CA 1.007 57.391 56.400 -0.027 0.000 0.804 147 E CB 0.112 29.802 29.700 -0.017 0.000 0.741 147 E HN 0.243 nan 8.360 nan 0.000 0.458 148 K N 0.162 120.559 120.400 -0.005 0.000 2.365 148 K HA 0.065 4.384 4.320 -0.001 0.000 0.197 148 K C 0.248 176.855 176.600 0.012 0.000 1.042 148 K CA 0.368 56.659 56.287 0.007 0.000 0.987 148 K CB 0.295 32.809 32.500 0.024 0.000 0.779 148 K HN 0.076 nan 8.250 nan 0.000 0.484 149 N N 1.823 120.530 118.700 0.013 0.000 2.762 149 N HA 0.129 4.868 4.740 -0.001 0.000 0.252 149 N C -2.497 173.002 175.510 -0.018 0.000 1.269 149 N CA -0.991 52.084 53.050 0.042 0.000 0.799 149 N CB 1.798 40.376 38.487 0.151 0.000 1.173 149 N HN -0.068 nan 8.380 nan 0.000 0.516 150 P HA 0.124 nan 4.420 nan 0.000 0.257 150 P C -0.798 176.165 177.300 -0.562 0.000 1.325 150 P CA 0.297 63.161 63.100 -0.393 0.000 0.850 150 P CB -0.046 31.349 31.700 -0.508 0.000 1.324 151 Y N -1.409 118.924 120.300 0.055 0.000 2.598 151 Y HA 0.473 5.022 4.550 -0.002 0.000 0.340 151 Y C 0.987 176.979 175.900 0.152 0.000 1.038 151 Y CA -1.013 57.127 58.100 0.066 0.000 1.100 151 Y CB 0.603 39.080 38.460 0.028 0.000 1.281 151 Y HN -0.426 nan 8.280 nan 0.000 0.488 152 T N 2.845 117.554 114.554 0.258 0.000 2.817 152 T HA 0.471 4.820 4.350 -0.001 0.000 0.293 152 T C -1.251 173.497 174.700 0.080 0.000 0.964 152 T CA -0.355 61.771 62.100 0.044 0.000 1.085 152 T CB -0.350 68.514 68.868 -0.008 0.000 0.921 152 T HN 0.553 nan 8.240 nan 0.000 0.502 153 Y N 0.478 120.567 120.300 -0.351 0.000 2.609 153 Y HA 0.702 5.252 4.550 -0.001 0.000 0.336 153 Y C -2.092 173.462 175.900 -0.576 0.000 1.129 153 Y CA -1.813 56.090 58.100 -0.328 0.000 1.040 153 Y CB 1.119 39.407 38.460 -0.287 0.000 1.310 153 Y HN 0.464 nan 8.280 nan 0.000 0.460 154 Y N 0.916 121.025 120.300 -0.318 0.000 2.425 154 Y HA 0.496 5.046 4.550 -0.001 0.000 0.344 154 Y C -1.138 174.536 175.900 -0.378 0.000 0.969 154 Y CA -1.446 56.385 58.100 -0.449 0.000 1.052 154 Y CB 1.748 40.020 38.460 -0.314 0.000 1.215 154 Y HN 0.620 nan 8.280 nan 0.000 0.451 155 Y N 3.236 123.447 120.300 -0.148 0.000 2.359 155 Y HA 0.317 4.866 4.550 -0.001 0.000 0.334 155 Y C 0.309 176.101 175.900 -0.180 0.000 1.058 155 Y CA -0.067 57.968 58.100 -0.108 0.000 1.244 155 Y CB 0.503 38.837 38.460 -0.210 0.000 1.187 155 Y HN 0.469 nan 8.280 nan 0.000 0.510 156 H N 2.088 121.333 119.070 0.291 0.000 2.637 156 H HA 0.564 5.119 4.556 -0.002 0.000 0.363 156 H C -1.232 174.198 175.328 0.170 0.000 1.131 156 H CA -0.897 55.228 56.048 0.128 0.000 1.183 156 H CB 2.287 32.095 29.762 0.076 0.000 1.637 156 H HN 0.354 nan 8.280 nan 0.000 0.531 157 V N 3.823 123.803 119.914 0.110 0.000 2.483 157 V HA 0.251 4.370 4.120 -0.001 0.000 0.297 157 V C -1.053 174.959 176.094 -0.137 0.000 1.027 157 V CA -0.813 61.496 62.300 0.016 0.000 0.855 157 V CB 1.036 32.841 31.823 -0.030 0.000 0.995 157 V HN 0.597 nan 8.190 nan 0.000 0.424 158 Y N 1.833 122.239 120.300 0.176 0.000 2.409 158 Y HA 0.621 5.169 4.550 -0.002 0.000 0.339 158 Y C 0.411 176.538 175.900 0.378 0.000 1.033 158 Y CA -0.744 57.537 58.100 0.301 0.000 1.094 158 Y CB 1.897 40.571 38.460 0.357 0.000 1.210 158 Y HN 0.560 nan 8.280 nan 0.000 0.456 159 E N 2.048 122.485 120.200 0.395 0.000 2.187 159 E HA 0.249 4.598 4.350 -0.001 0.000 0.268 159 E C -1.135 175.263 176.600 -0.336 0.000 0.896 159 E CA -1.215 55.218 56.400 0.054 0.000 0.766 159 E CB 2.229 31.922 29.700 -0.013 0.000 1.142 159 E HN 0.416 nan 8.360 nan 0.000 0.408 160 K N 2.323 122.074 120.400 -1.083 0.000 2.412 160 K HA -0.020 4.299 4.320 -0.001 0.000 0.281 160 K C 0.818 177.053 176.600 -0.609 0.000 1.027 160 K CA 0.080 55.493 56.287 -1.456 0.000 0.989 160 K CB 0.631 32.247 32.500 -1.473 0.000 0.935 160 K HN 0.421 nan 8.250 nan 0.000 0.475 161 Q N 1.808 121.341 119.800 -0.445 0.000 2.123 161 Q HA -0.058 4.281 4.340 -0.001 0.000 0.196 161 Q C 0.513 176.403 176.000 -0.184 0.000 0.958 161 Q CA 1.199 56.869 55.803 -0.221 0.000 0.841 161 Q CB 0.043 28.708 28.738 -0.121 0.000 0.915 161 Q HN 0.608 nan 8.270 nan 0.000 0.455 162 Q N 0.000 119.685 119.800 -0.192 0.000 2.315 162 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 162 Q CA 0.000 55.728 55.803 -0.125 0.000 1.022 162 Q CB 0.000 28.695 28.738 -0.071 0.000 1.108 162 Q HN 0.000 nan 8.270 nan 0.000 0.481