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 1ux2_1_H DATA FIRST_RESID -1 DATA SEQUENCE VEFDRADILY NIRQTSRPDV IPTQRDRPVA VSVSLKFINI LEVNEITNEV DATA SEQUENCE DVVFWQQTTW SDRTLAWNSS HSPDQVSVPI SSLWVPDLAA YNAISKPEVL DATA SEQUENCE TPQLARVVSD GEVLYMPSIR QRFScDVSGV DTESGATcRI KIGSWTHHSR DATA SEQUENCE EISVDPTTEN SDDSEYFSQY SRFEILDVTQ KKNSVTYSCC PEAYEDVEVS DATA SEQUENCE LNFRKKG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 -1 V C 0.000 176.067 176.094 -0.044 0.000 1.182 -1 V CA 0.000 62.309 62.300 0.015 0.000 1.235 -1 V CB 0.000 31.839 31.823 0.026 0.000 1.184 0 E N 3.707 123.861 120.200 -0.076 0.000 2.014 0 E HA 0.103 4.453 4.350 -0.000 0.000 0.190 0 E C -0.182 176.185 176.600 -0.389 0.000 0.980 0 E CA 1.171 57.389 56.400 -0.303 0.000 0.807 0 E CB 0.244 29.678 29.700 -0.443 0.000 0.770 0 E HN 0.548 nan 8.360 nan 0.000 0.451 1 F N 2.217 122.202 119.950 0.059 0.000 2.388 1 F HA 0.208 4.735 4.527 -0.000 0.000 0.358 1 F C -0.060 175.729 175.800 -0.017 0.000 1.122 1 F CA -1.426 56.576 58.000 0.003 0.000 1.056 1 F CB 0.950 39.930 39.000 -0.034 0.000 1.155 1 F HN 0.007 nan 8.300 nan 0.000 0.461 2 D N 1.630 122.105 120.400 0.125 0.000 2.411 2 D HA 0.209 4.849 4.640 -0.000 0.000 0.251 2 D C 1.099 177.404 176.300 0.009 0.000 1.201 2 D CA -0.585 53.450 54.000 0.058 0.000 0.996 2 D CB 0.670 41.487 40.800 0.028 0.000 1.101 2 D HN 0.444 nan 8.370 nan 0.000 0.504 3 R N -0.195 120.296 120.500 -0.015 0.000 2.105 3 R HA -0.120 4.220 4.340 -0.000 0.000 0.239 3 R C 2.110 178.367 176.300 -0.072 0.000 1.135 3 R CA 1.549 57.611 56.100 -0.064 0.000 0.967 3 R CB -0.601 29.679 30.300 -0.033 0.000 0.861 3 R HN 0.604 nan 8.270 nan 0.000 0.442 4 A N 1.533 124.332 122.820 -0.035 0.000 1.908 4 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 4 A C 1.545 179.124 177.584 -0.009 0.000 1.181 4 A CA 1.932 53.954 52.037 -0.025 0.000 0.627 4 A CB -0.370 18.613 19.000 -0.028 0.000 0.818 4 A HN 0.183 nan 8.150 nan 0.000 0.445 5 D N -0.160 120.238 120.400 -0.003 0.000 2.123 5 D HA -0.067 4.573 4.640 -0.000 0.000 0.200 5 D C 1.889 178.143 176.300 -0.076 0.000 0.976 5 D CA 1.067 55.090 54.000 0.039 0.000 0.831 5 D CB -0.333 40.558 40.800 0.151 0.000 0.974 5 D HN 0.536 nan 8.370 nan 0.000 0.469 6 I N 0.467 120.892 120.570 -0.242 0.000 2.179 6 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 6 I C 2.388 178.290 176.117 -0.359 0.000 1.088 6 I CA 0.719 61.697 61.300 -0.537 0.000 1.357 6 I CB -0.148 37.324 38.000 -0.881 0.000 1.051 6 I HN -0.049 nan 8.210 nan 0.000 0.409 7 L N -0.675 120.422 121.223 -0.210 0.000 2.056 7 L HA -0.250 4.090 4.340 -0.000 0.000 0.207 7 L C 2.653 179.498 176.870 -0.042 0.000 1.078 7 L CA 1.427 56.198 54.840 -0.116 0.000 0.749 7 L CB -0.702 41.315 42.059 -0.069 0.000 0.901 7 L HN 0.219 nan 8.230 nan 0.000 0.433 8 Y N 1.296 121.524 120.300 -0.120 0.000 2.097 8 Y HA -0.314 4.236 4.550 -0.000 0.000 0.282 8 Y C 2.509 178.353 175.900 -0.094 0.000 1.152 8 Y CA 1.889 59.937 58.100 -0.086 0.000 1.136 8 Y CB -0.320 38.100 38.460 -0.067 0.000 0.975 8 Y HN 0.237 nan 8.280 nan 0.000 0.498 9 N N 0.590 119.206 118.700 -0.139 0.000 2.104 9 N HA -0.214 4.526 4.740 -0.000 0.000 0.190 9 N C 2.024 177.406 175.510 -0.213 0.000 1.024 9 N CA 2.028 54.939 53.050 -0.232 0.000 0.853 9 N CB -0.602 37.761 38.487 -0.206 0.000 1.008 9 N HN 0.470 nan 8.380 nan 0.000 0.424 10 I N 0.736 121.203 120.570 -0.173 0.000 2.179 10 I HA -0.218 3.952 4.170 -0.000 0.000 0.242 10 I C 2.639 178.693 176.117 -0.105 0.000 1.088 10 I CA 0.944 62.178 61.300 -0.109 0.000 1.357 10 I CB -0.136 37.812 38.000 -0.087 0.000 1.051 10 I HN 0.103 nan 8.210 nan 0.000 0.409 11 R N 0.360 120.781 120.500 -0.132 0.000 2.092 11 R HA -0.147 4.193 4.340 -0.000 0.000 0.231 11 R C 2.217 178.424 176.300 -0.155 0.000 1.119 11 R CA 1.104 57.135 56.100 -0.115 0.000 0.970 11 R CB 0.023 30.267 30.300 -0.094 0.000 0.864 11 R HN 0.380 nan 8.270 nan 0.000 0.440 12 Q N -0.913 118.725 119.800 -0.270 0.000 2.297 12 Q HA -0.054 4.286 4.340 -0.000 0.000 0.204 12 Q C 1.528 177.430 176.000 -0.164 0.000 0.962 12 Q CA 1.764 57.401 55.803 -0.276 0.000 0.879 12 Q CB 0.478 28.918 28.738 -0.497 0.000 0.947 12 Q HN 0.489 nan 8.270 nan 0.000 0.462 13 T N -5.095 109.381 114.554 -0.130 0.000 2.986 13 T HA 0.163 4.513 4.350 -0.000 0.000 0.264 13 T C 0.777 175.455 174.700 -0.036 0.000 0.964 13 T CA -0.050 62.004 62.100 -0.076 0.000 0.895 13 T CB 0.268 69.091 68.868 -0.075 0.000 1.163 13 T HN -0.011 nan 8.240 nan 0.000 0.517 14 S N 1.562 117.246 115.700 -0.027 0.000 2.531 14 S HA 0.391 4.861 4.470 -0.000 0.000 0.279 14 S C -0.124 174.492 174.600 0.026 0.000 1.305 14 S CA -0.562 57.648 58.200 0.018 0.000 1.058 14 S CB 0.146 63.366 63.200 0.034 0.000 0.899 14 S HN 0.447 nan 8.310 nan 0.000 0.493 15 R N 5.063 125.592 120.500 0.048 0.000 2.332 15 R HA 0.308 4.647 4.340 -0.000 0.000 0.306 15 R C -1.998 174.370 176.300 0.113 0.000 1.117 15 R CA -1.820 54.312 56.100 0.054 0.000 1.108 15 R CB 1.008 31.326 30.300 0.030 0.000 1.126 15 R HN 0.481 nan 8.270 nan 0.000 0.548 16 P HA -0.086 nan 4.420 nan 0.000 0.230 16 P C -0.139 177.308 177.300 0.245 0.000 1.158 16 P CA 0.930 64.137 63.100 0.177 0.000 0.769 16 P CB 0.390 32.141 31.700 0.086 0.000 0.807 17 D N -1.103 119.412 120.400 0.193 0.000 2.340 17 D HA 0.069 4.709 4.640 -0.000 0.000 0.217 17 D C 0.030 176.475 176.300 0.242 0.000 1.081 17 D CA 0.295 54.425 54.000 0.216 0.000 0.842 17 D CB 0.674 41.545 40.800 0.119 0.000 0.934 17 D HN 0.058 nan 8.370 nan 0.000 0.511 18 V N 2.302 122.327 119.914 0.184 0.000 2.334 18 V HA 0.234 4.354 4.120 -0.000 0.000 0.281 18 V C 0.434 176.283 176.094 -0.409 0.000 1.016 18 V CA -1.013 61.270 62.300 -0.028 0.000 0.832 18 V CB 2.138 33.935 31.823 -0.043 0.000 0.999 18 V HN 0.030 nan 8.190 nan 0.000 0.439 19 I N 8.176 128.378 120.570 -0.613 0.000 2.668 19 I HA 0.167 4.337 4.170 -0.000 0.000 0.285 19 I C -1.502 174.114 176.117 -0.835 0.000 1.168 19 I CA -1.224 59.307 61.300 -1.282 0.000 1.424 19 I CB 1.400 38.895 38.000 -0.842 0.000 1.377 19 I HN 0.485 nan 8.210 nan 0.000 0.560 20 P HA 0.102 nan 4.420 nan 0.000 0.218 20 P C -0.448 176.669 177.300 -0.305 0.000 1.793 20 P CA -0.357 62.498 63.100 -0.410 0.000 0.941 20 P CB -0.916 30.636 31.700 -0.248 0.000 1.919 21 T N -1.644 112.728 114.554 -0.305 0.000 2.903 21 T HA 0.154 4.504 4.350 -0.000 0.000 0.314 21 T C -0.007 174.621 174.700 -0.120 0.000 1.078 21 T CA -0.329 61.655 62.100 -0.193 0.000 1.114 21 T CB 1.085 69.851 68.868 -0.171 0.000 0.987 21 T HN 0.219 nan 8.240 nan 0.000 0.548 22 Q N 0.433 120.184 119.800 -0.083 0.000 2.289 22 Q HA 0.269 4.608 4.340 -0.000 0.000 0.270 22 Q C -0.413 175.563 176.000 -0.040 0.000 1.038 22 Q CA -0.822 54.949 55.803 -0.054 0.000 0.812 22 Q CB 1.303 30.016 28.738 -0.041 0.000 1.300 22 Q HN 0.831 nan 8.270 nan 0.000 0.427 23 R N 2.340 122.821 120.500 -0.031 0.000 3.610 23 R HA -0.255 4.085 4.340 -0.000 0.000 0.274 23 R C -0.557 175.730 176.300 -0.021 0.000 1.123 23 R CA 1.009 57.095 56.100 -0.022 0.000 0.747 23 R CB -1.407 28.883 30.300 -0.017 0.000 1.149 23 R HN 0.943 nan 8.270 nan 0.000 0.471 24 D N -0.647 119.736 120.400 -0.028 0.000 2.955 24 D HA -0.199 4.441 4.640 -0.000 0.000 0.226 24 D C -0.304 175.985 176.300 -0.018 0.000 1.178 24 D CA 1.668 55.654 54.000 -0.023 0.000 0.808 24 D CB -0.124 40.669 40.800 -0.012 0.000 1.099 24 D HN 0.455 nan 8.370 nan 0.000 0.421 25 R N 0.327 120.813 120.500 -0.024 0.000 2.500 25 R HA 0.501 4.841 4.340 -0.000 0.000 0.277 25 R C -2.128 174.154 176.300 -0.031 0.000 1.026 25 R CA -1.518 54.571 56.100 -0.018 0.000 1.058 25 R CB 0.497 30.788 30.300 -0.014 0.000 1.078 25 R HN 0.086 nan 8.270 nan 0.000 0.509 26 P HA 0.020 nan 4.420 nan 0.000 0.272 26 P C -0.308 176.972 177.300 -0.035 0.000 1.223 26 P CA -0.254 62.827 63.100 -0.032 0.000 0.784 26 P CB 0.581 32.281 31.700 0.000 0.000 0.923 27 V N 2.046 121.919 119.914 -0.069 0.000 2.479 27 V HA 0.184 4.304 4.120 -0.000 0.000 0.281 27 V C 1.098 177.225 176.094 0.055 0.000 1.031 27 V CA -0.132 62.152 62.300 -0.027 0.000 1.038 27 V CB -0.092 31.666 31.823 -0.108 0.000 0.981 27 V HN 0.681 nan 8.190 nan 0.000 0.478 28 A N 6.152 129.028 122.820 0.093 0.000 2.376 28 A HA 0.547 4.867 4.320 -0.000 0.000 0.298 28 A C -0.226 177.470 177.584 0.186 0.000 1.271 28 A CA -0.263 51.841 52.037 0.112 0.000 0.926 28 A CB 0.001 19.054 19.000 0.088 0.000 1.141 28 A HN 0.664 nan 8.150 nan 0.000 0.539 29 V N 3.288 123.310 119.914 0.180 0.000 2.370 29 V HA 0.297 4.417 4.120 -0.000 0.000 0.279 29 V C 0.505 176.706 176.094 0.178 0.000 1.029 29 V CA -0.246 62.194 62.300 0.234 0.000 0.870 29 V CB 1.416 33.348 31.823 0.181 0.000 0.984 29 V HN 0.837 nan 8.190 nan 0.000 0.451 30 S N 3.900 119.717 115.700 0.195 0.000 2.508 30 S HA 0.681 5.151 4.470 -0.000 0.000 0.284 30 S C -0.338 174.340 174.600 0.129 0.000 1.192 30 S CA -0.491 57.788 58.200 0.132 0.000 1.070 30 S CB 1.543 64.808 63.200 0.109 0.000 1.004 30 S HN 0.491 nan 8.310 nan 0.000 0.493 31 V N 2.490 122.453 119.914 0.081 0.000 2.577 31 V HA 0.693 4.812 4.120 -0.000 0.000 0.303 31 V C -0.347 175.756 176.094 0.015 0.000 1.042 31 V CA -0.561 61.773 62.300 0.057 0.000 0.872 31 V CB 1.920 33.767 31.823 0.039 0.000 0.998 31 V HN 0.775 nan 8.190 nan 0.000 0.423 32 S N 4.940 120.639 115.700 -0.003 0.000 2.677 32 S HA 0.673 5.142 4.470 -0.000 0.000 0.283 32 S C -1.021 173.520 174.600 -0.099 0.000 1.159 32 S CA -0.550 57.623 58.200 -0.046 0.000 1.001 32 S CB 0.838 64.022 63.200 -0.026 0.000 1.032 32 S HN 0.599 nan 8.310 nan 0.000 0.487 33 L N 4.735 125.834 121.223 -0.206 0.000 2.290 33 L HA 0.549 4.889 4.340 -0.000 0.000 0.284 33 L C -0.076 176.515 176.870 -0.466 0.000 1.078 33 L CA -0.704 53.899 54.840 -0.394 0.000 0.815 33 L CB 0.684 42.267 42.059 -0.794 0.000 1.162 33 L HN 0.390 nan 8.230 nan 0.000 0.435 34 K N 4.294 124.442 120.400 -0.420 0.000 2.367 34 K HA 0.422 4.742 4.320 -0.000 0.000 0.263 34 K C -0.730 175.590 176.600 -0.466 0.000 1.000 34 K CA -0.429 55.566 56.287 -0.487 0.000 0.891 34 K CB 1.165 33.195 32.500 -0.783 0.000 1.117 34 K HN 0.193 nan 8.250 nan 0.000 0.443 35 F N 3.075 122.967 119.950 -0.098 0.000 2.456 35 F HA 0.126 4.653 4.527 -0.000 0.000 0.358 35 F C 1.692 177.564 175.800 0.120 0.000 1.095 35 F CA -0.322 57.708 58.000 0.050 0.000 1.216 35 F CB 0.545 39.564 39.000 0.031 0.000 1.125 35 F HN 0.339 nan 8.300 nan 0.000 0.549 36 I N 0.999 121.702 120.570 0.221 0.000 3.718 36 I HA 0.129 4.299 4.170 -0.000 0.000 0.297 36 I C 0.323 176.328 176.117 -0.187 0.000 1.220 36 I CA 0.651 61.934 61.300 -0.028 0.000 1.381 36 I CB -0.378 37.529 38.000 -0.155 0.000 1.238 36 I HN 0.480 nan 8.210 nan 0.000 0.448 37 N N 0.232 118.942 118.700 0.016 0.000 2.504 37 N HA 0.447 5.187 4.740 -0.000 0.000 0.268 37 N C -1.527 174.099 175.510 0.194 0.000 1.184 37 N CA -0.327 52.653 53.050 -0.116 0.000 0.875 37 N CB 2.907 41.334 38.487 -0.100 0.000 1.630 37 N HN -0.153 nan 8.380 nan 0.000 0.486 38 I N 3.159 123.860 120.570 0.218 0.000 2.382 38 I HA 0.298 4.468 4.170 -0.000 0.000 0.286 38 I C 1.140 177.344 176.117 0.145 0.000 1.002 38 I CA -0.325 61.017 61.300 0.070 0.000 1.135 38 I CB 1.692 39.575 38.000 -0.194 0.000 1.288 38 I HN 0.439 nan 8.210 nan 0.000 0.448 39 L N 4.329 125.610 121.223 0.097 0.000 2.316 39 L HA 0.349 4.689 4.340 -0.000 0.000 0.207 39 L C 0.614 177.604 176.870 0.199 0.000 1.070 39 L CA 0.594 55.527 54.840 0.154 0.000 0.820 39 L CB 0.326 42.446 42.059 0.101 0.000 0.992 39 L HN 0.575 nan 8.230 nan 0.000 0.466 40 E N -0.384 119.892 120.200 0.126 0.000 2.335 40 E HA 0.483 4.833 4.350 -0.000 0.000 0.280 40 E C -1.780 174.862 176.600 0.069 0.000 0.918 40 E CA -0.300 56.189 56.400 0.148 0.000 0.765 40 E CB 3.046 32.811 29.700 0.108 0.000 1.218 40 E HN -0.275 nan 8.360 nan 0.000 0.425 41 V N 3.601 123.597 119.914 0.136 0.000 2.841 41 V HA 0.506 4.626 4.120 -0.000 0.000 0.310 41 V C -0.958 175.222 176.094 0.142 0.000 1.090 41 V CA -0.844 61.515 62.300 0.098 0.000 0.930 41 V CB 2.215 34.068 31.823 0.051 0.000 1.014 41 V HN 0.625 nan 8.190 nan 0.000 0.425 42 N N 2.654 121.419 118.700 0.107 0.000 2.549 42 N HA 0.266 5.005 4.740 -0.000 0.000 0.281 42 N C 0.411 175.967 175.510 0.076 0.000 1.084 42 N CA -0.307 52.797 53.050 0.091 0.000 0.862 42 N CB 2.266 40.796 38.487 0.072 0.000 1.333 42 N HN 0.817 nan 8.380 nan 0.000 0.523 43 E N 3.244 123.487 120.200 0.072 0.000 2.208 43 E HA -0.034 4.316 4.350 -0.000 0.000 0.193 43 E C 1.361 177.985 176.600 0.039 0.000 0.988 43 E CA 0.602 57.032 56.400 0.050 0.000 0.828 43 E CB 0.366 30.091 29.700 0.041 0.000 0.763 43 E HN 0.575 nan 8.360 nan 0.000 0.478 44 I N 0.855 121.449 120.570 0.040 0.000 2.233 44 I HA -0.187 3.983 4.170 -0.000 0.000 0.243 44 I C 2.644 178.781 176.117 0.033 0.000 1.093 44 I CA 1.667 62.986 61.300 0.033 0.000 1.380 44 I CB -1.641 36.378 38.000 0.031 0.000 1.067 44 I HN 0.196 nan 8.210 nan 0.000 0.413 45 T N -2.504 112.074 114.554 0.039 0.000 3.081 45 T HA 0.057 4.407 4.350 -0.000 0.000 0.255 45 T C 0.806 175.533 174.700 0.044 0.000 1.113 45 T CA -0.053 62.070 62.100 0.038 0.000 1.082 45 T CB -0.281 68.610 68.868 0.038 0.000 0.939 45 T HN 0.242 nan 8.240 nan 0.000 0.506 46 N N 2.144 120.874 118.700 0.050 0.000 2.727 46 N HA -0.123 4.617 4.740 -0.000 0.000 0.251 46 N C -1.075 174.478 175.510 0.072 0.000 1.040 46 N CA 0.795 53.879 53.050 0.058 0.000 0.712 46 N CB -1.154 37.363 38.487 0.049 0.000 0.912 46 N HN 0.766 nan 8.380 nan 0.000 0.545 47 E N -0.606 119.640 120.200 0.076 0.000 2.272 47 E HA 0.635 4.985 4.350 -0.000 0.000 0.269 47 E C -0.197 176.456 176.600 0.087 0.000 0.877 47 E CA -1.008 55.441 56.400 0.082 0.000 0.755 47 E CB 2.401 32.137 29.700 0.060 0.000 1.192 47 E HN 0.136 nan 8.360 nan 0.000 0.422 48 V N -0.922 119.055 119.914 0.106 0.000 2.823 48 V HA 0.616 4.736 4.120 -0.000 0.000 0.312 48 V C -1.017 175.143 176.094 0.111 0.000 1.072 48 V CA -0.866 61.477 62.300 0.071 0.000 0.937 48 V CB 2.125 33.947 31.823 -0.001 0.000 1.013 48 V HN 0.606 nan 8.190 nan 0.000 0.430 49 D N 2.648 123.088 120.400 0.067 0.000 2.425 49 D HA 0.656 5.296 4.640 -0.000 0.000 0.240 49 D C -0.507 175.861 176.300 0.113 0.000 1.080 49 D CA -0.040 54.016 54.000 0.092 0.000 0.836 49 D CB 1.712 42.549 40.800 0.061 0.000 1.125 49 D HN 1.013 nan 8.370 nan 0.000 0.525 50 V N 0.832 120.886 119.914 0.233 0.000 3.040 50 V HA 0.767 4.887 4.120 -0.000 0.000 0.312 50 V C -0.667 175.636 176.094 0.349 0.000 1.115 50 V CA -0.872 61.602 62.300 0.289 0.000 0.998 50 V CB 1.912 33.961 31.823 0.377 0.000 1.042 50 V HN 0.200 nan 8.190 nan 0.000 0.433 51 V N 3.952 124.047 119.914 0.301 0.000 2.448 51 V HA 0.768 4.888 4.120 -0.000 0.000 0.295 51 V C -0.475 175.777 176.094 0.264 0.000 1.025 51 V CA -0.240 62.166 62.300 0.176 0.000 0.859 51 V CB 0.947 32.820 31.823 0.082 0.000 0.988 51 V HN 1.042 nan 8.190 nan 0.000 0.431 52 F N 1.718 121.703 119.950 0.058 0.000 2.613 52 F HA 0.812 5.338 4.527 -0.000 0.000 0.310 52 F C -1.570 174.264 175.800 0.056 0.000 1.085 52 F CA -1.414 56.523 58.000 -0.106 0.000 0.945 52 F CB 1.303 40.079 39.000 -0.372 0.000 1.298 52 F HN 0.317 nan 8.300 nan 0.000 0.455 53 W N 2.464 123.718 121.300 -0.077 0.000 2.331 53 W HA 0.419 5.079 4.660 -0.000 0.000 0.306 53 W C -0.140 176.346 176.519 -0.055 0.000 1.162 53 W CA -0.928 56.331 57.345 -0.143 0.000 1.232 53 W CB 1.141 30.499 29.460 -0.170 0.000 1.235 53 W HN 0.695 nan 8.180 nan 0.000 0.479 54 Q N 2.833 122.721 119.800 0.146 0.000 2.681 54 Q HA 0.061 4.401 4.340 -0.000 0.000 0.222 54 Q C 0.187 176.190 176.000 0.006 0.000 1.258 54 Q CA -0.160 55.721 55.803 0.131 0.000 1.014 54 Q CB 0.361 29.189 28.738 0.150 0.000 1.384 54 Q HN 0.418 nan 8.270 nan 0.000 0.570 55 Q N 2.282 122.100 119.800 0.029 0.000 2.286 55 Q HA 0.086 4.426 4.340 -0.000 0.000 0.265 55 Q C -1.088 174.947 176.000 0.059 0.000 1.080 55 Q CA 0.502 56.315 55.803 0.017 0.000 0.906 55 Q CB 0.562 29.314 28.738 0.024 0.000 1.227 55 Q HN 0.412 nan 8.270 nan 0.000 0.409 56 T N 3.513 118.131 114.554 0.107 0.000 2.812 56 T HA 0.453 4.802 4.350 -0.000 0.000 0.282 56 T C -0.517 174.366 174.700 0.305 0.000 0.990 56 T CA -0.720 61.534 62.100 0.257 0.000 0.960 56 T CB 1.476 70.569 68.868 0.375 0.000 0.948 56 T HN 0.657 nan 8.240 nan 0.000 0.438 57 T N 0.434 115.168 114.554 0.301 0.000 2.907 57 T HA 0.874 5.224 4.350 -0.000 0.000 0.292 57 T C -1.207 173.739 174.700 0.412 0.000 1.043 57 T CA -0.995 61.206 62.100 0.168 0.000 1.003 57 T CB 1.743 70.637 68.868 0.043 0.000 1.084 57 T HN 0.913 nan 8.240 nan 0.000 0.483 58 W N -0.035 121.328 121.300 0.106 0.000 2.937 58 W HA 0.733 5.393 4.660 -0.000 0.000 0.360 58 W C -1.461 175.114 176.519 0.093 0.000 1.215 58 W CA -0.934 56.480 57.345 0.115 0.000 1.183 58 W CB 0.752 30.332 29.460 0.200 0.000 1.458 58 W HN 0.779 nan 8.180 nan 0.000 0.574 59 S N 1.058 116.900 115.700 0.236 0.000 2.472 59 S HA 0.458 4.928 4.470 -0.000 0.000 0.303 59 S C -1.555 173.177 174.600 0.220 0.000 1.099 59 S CA -0.368 57.884 58.200 0.088 0.000 1.077 59 S CB 1.121 64.356 63.200 0.058 0.000 1.031 59 S HN 0.517 nan 8.310 nan 0.000 0.487 60 D N 3.006 123.480 120.400 0.124 0.000 2.375 60 D HA 0.317 4.957 4.640 -0.000 0.000 0.259 60 D C 0.911 177.245 176.300 0.057 0.000 1.235 60 D CA -0.455 53.632 54.000 0.144 0.000 0.924 60 D CB 0.660 41.628 40.800 0.281 0.000 1.143 60 D HN 0.604 nan 8.370 nan 0.000 0.529 61 R N 0.582 121.095 120.500 0.021 0.000 2.241 61 R HA -0.072 4.267 4.340 -0.000 0.000 0.224 61 R C 1.659 177.966 176.300 0.012 0.000 1.101 61 R CA 1.388 57.488 56.100 0.001 0.000 0.995 61 R CB -0.191 30.101 30.300 -0.013 0.000 0.870 61 R HN 0.447 nan 8.270 nan 0.000 0.463 62 T N -1.677 112.890 114.554 0.021 0.000 3.072 62 T HA 0.015 4.365 4.350 -0.000 0.000 0.266 62 T C 1.749 176.479 174.700 0.050 0.000 1.127 62 T CA 0.611 62.726 62.100 0.024 0.000 1.107 62 T CB -0.048 68.827 68.868 0.012 0.000 0.910 62 T HN 0.168 nan 8.240 nan 0.000 0.513 63 L N 0.373 121.642 121.223 0.076 0.000 2.477 63 L HA 0.428 4.768 4.340 -0.000 0.000 0.220 63 L C 1.812 178.807 176.870 0.208 0.000 1.106 63 L CA -0.236 54.682 54.840 0.131 0.000 0.851 63 L CB -0.561 41.582 42.059 0.140 0.000 0.994 63 L HN 0.302 nan 8.230 nan 0.000 0.462 64 A N 0.711 123.588 122.820 0.095 0.000 2.520 64 A HA 0.193 4.513 4.320 -0.000 0.000 0.235 64 A C -0.747 176.929 177.584 0.155 0.000 1.065 64 A CA 0.099 52.146 52.037 0.016 0.000 0.764 64 A CB -0.185 18.776 19.000 -0.065 0.000 1.002 64 A HN 0.416 nan 8.150 nan 0.000 0.502 65 W N 1.304 122.571 121.300 -0.056 0.000 3.062 65 W HA 0.565 5.225 4.660 -0.000 0.000 0.336 65 W C -0.723 175.805 176.519 0.014 0.000 1.224 65 W CA -1.115 56.184 57.345 -0.077 0.000 1.159 65 W CB 0.985 30.335 29.460 -0.183 0.000 1.454 65 W HN 0.524 nan 8.180 nan 0.000 0.569 66 N N 1.556 120.425 118.700 0.283 0.000 2.405 66 N HA 0.099 4.839 4.740 -0.000 0.000 0.260 66 N C 0.170 175.896 175.510 0.359 0.000 1.152 66 N CA 0.514 53.709 53.050 0.241 0.000 0.948 66 N CB 1.071 39.757 38.487 0.331 0.000 1.111 66 N HN 0.574 nan 8.380 nan 0.000 0.485 67 S N 0.927 116.679 115.700 0.086 0.000 2.588 67 S HA 0.024 4.494 4.470 -0.000 0.000 0.245 67 S C 1.425 176.055 174.600 0.050 0.000 1.021 67 S CA -0.181 58.112 58.200 0.155 0.000 1.006 67 S CB -0.360 62.831 63.200 -0.015 0.000 0.830 67 S HN 0.458 nan 8.310 nan 0.000 0.468 68 S N 1.363 117.062 115.700 -0.003 0.000 2.399 68 S HA -0.109 4.361 4.470 -0.000 0.000 0.231 68 S C 0.910 175.224 174.600 -0.476 0.000 1.022 68 S CA 0.660 58.726 58.200 -0.224 0.000 0.983 68 S CB -0.695 62.368 63.200 -0.228 0.000 0.803 68 S HN 0.788 nan 8.310 nan 0.000 0.480 69 H N 0.384 119.497 119.070 0.072 0.000 2.637 69 H HA 0.551 5.107 4.556 -0.000 0.000 0.245 69 H C -0.623 174.753 175.328 0.079 0.000 1.190 69 H CA -0.235 55.842 56.048 0.047 0.000 0.934 69 H CB 0.444 30.205 29.762 -0.002 0.000 1.950 69 H HN 0.286 nan 8.280 nan 0.000 0.614 70 S N 1.018 116.848 115.700 0.217 0.000 2.588 70 S HA 0.402 4.872 4.470 -0.000 0.000 0.275 70 S C -2.722 172.044 174.600 0.277 0.000 1.130 70 S CA -1.275 57.090 58.200 0.275 0.000 0.855 70 S CB 2.647 66.121 63.200 0.457 0.000 1.116 70 S HN -0.015 nan 8.310 nan 0.000 0.472 71 P HA 0.075 nan 4.420 nan 0.000 0.265 71 P C -0.063 177.490 177.300 0.422 0.000 1.187 71 P CA 0.202 63.452 63.100 0.250 0.000 0.766 71 P CB 0.288 32.099 31.700 0.185 0.000 0.820 72 D N 1.691 122.255 120.400 0.274 0.000 2.340 72 D HA 0.003 4.643 4.640 -0.000 0.000 0.217 72 D C -0.049 176.387 176.300 0.227 0.000 1.081 72 D CA 0.416 54.528 54.000 0.187 0.000 0.842 72 D CB 0.314 41.110 40.800 -0.007 0.000 0.934 72 D HN 0.390 nan 8.370 nan 0.000 0.511 73 Q N -0.094 119.921 119.800 0.359 0.000 2.353 73 Q HA 0.495 4.835 4.340 -0.000 0.000 0.275 73 Q C -1.344 174.803 176.000 0.246 0.000 1.029 73 Q CA -0.972 55.006 55.803 0.291 0.000 0.848 73 Q CB 3.288 32.101 28.738 0.126 0.000 1.390 73 Q HN 0.096 nan 8.270 nan 0.000 0.401 74 V N -1.674 118.366 119.914 0.209 0.000 3.078 74 V HA 0.739 4.858 4.120 -0.000 0.000 0.311 74 V C -0.580 175.544 176.094 0.049 0.000 1.138 74 V CA -0.808 61.536 62.300 0.073 0.000 1.007 74 V CB 2.174 33.976 31.823 -0.035 0.000 1.045 74 V HN 0.666 nan 8.190 nan 0.000 0.432 75 S N 1.468 117.178 115.700 0.017 0.000 2.499 75 S HA 0.780 5.250 4.470 -0.000 0.000 0.279 75 S C -0.366 174.230 174.600 -0.006 0.000 1.219 75 S CA -0.494 57.710 58.200 0.008 0.000 1.062 75 S CB 1.300 64.503 63.200 0.004 0.000 0.978 75 S HN 0.808 nan 8.310 nan 0.000 0.489 76 V N 5.050 124.960 119.914 -0.008 0.000 2.656 76 V HA 0.407 4.527 4.120 -0.000 0.000 0.307 76 V C -2.516 173.560 176.094 -0.030 0.000 1.051 76 V CA -2.404 59.885 62.300 -0.019 0.000 0.893 76 V CB 1.768 33.585 31.823 -0.011 0.000 0.999 76 V HN 0.586 nan 8.190 nan 0.000 0.426 77 P HA 0.152 nan 4.420 nan 0.000 0.265 77 P C 1.157 178.414 177.300 -0.071 0.000 1.193 77 P CA 0.025 63.098 63.100 -0.045 0.000 0.765 77 P CB 0.398 32.078 31.700 -0.033 0.000 0.823 78 I N 0.980 121.471 120.570 -0.131 0.000 2.756 78 I HA -0.191 3.979 4.170 -0.000 0.000 0.262 78 I C 1.617 177.668 176.117 -0.110 0.000 1.225 78 I CA 1.601 62.788 61.300 -0.187 0.000 1.472 78 I CB -0.781 36.968 38.000 -0.419 0.000 1.094 78 I HN 0.233 nan 8.210 nan 0.000 0.454 79 S N 0.537 116.190 115.700 -0.078 0.000 2.442 79 S HA -0.071 4.399 4.470 -0.000 0.000 0.236 79 S C 1.751 176.336 174.600 -0.025 0.000 1.007 79 S CA 1.226 59.397 58.200 -0.049 0.000 0.965 79 S CB -0.595 62.582 63.200 -0.038 0.000 0.773 79 S HN 0.537 nan 8.310 nan 0.000 0.504 80 S N 0.791 116.479 115.700 -0.020 0.000 2.556 80 S HA 0.468 4.938 4.470 -0.000 0.000 0.216 80 S C 0.123 174.742 174.600 0.033 0.000 0.970 80 S CA -0.319 57.881 58.200 -0.001 0.000 0.912 80 S CB -0.166 63.026 63.200 -0.013 0.000 0.790 80 S HN 0.432 nan 8.310 nan 0.000 0.504 81 L N -0.042 121.209 121.223 0.046 0.000 2.354 81 L HA 0.531 4.870 4.340 -0.000 0.000 0.264 81 L C -0.792 176.177 176.870 0.164 0.000 1.008 81 L CA -1.009 53.911 54.840 0.134 0.000 0.819 81 L CB 1.425 43.578 42.059 0.158 0.000 1.339 81 L HN 0.313 nan 8.230 nan 0.000 0.420 82 W N 3.475 124.821 121.300 0.077 0.000 2.253 82 W HA 0.468 5.128 4.660 -0.000 0.000 0.322 82 W C -0.462 176.055 176.519 -0.003 0.000 1.342 82 W CA -0.241 57.117 57.345 0.021 0.000 1.218 82 W CB 0.799 30.263 29.460 0.007 0.000 1.205 82 W HN 0.232 nan 8.180 nan 0.000 0.551 83 V N 5.610 124.960 119.914 -0.941 0.000 2.680 83 V HA 0.653 4.773 4.120 -0.000 0.000 0.309 83 V C -2.257 172.670 176.094 -1.945 0.000 1.052 83 V CA -3.015 58.538 62.300 -1.245 0.000 0.908 83 V CB 1.402 32.895 31.823 -0.549 0.000 1.001 83 V HN 0.557 nan 8.190 nan 0.000 0.431 84 P HA 0.129 nan 4.420 nan 0.000 0.265 84 P C -0.441 176.560 177.300 -0.499 0.000 1.193 84 P CA 0.308 62.742 63.100 -1.111 0.000 0.765 84 P CB 0.462 31.774 31.700 -0.647 0.000 0.823 85 D N 3.431 123.713 120.400 -0.198 0.000 3.032 85 D HA 0.048 4.688 4.640 -0.000 0.000 0.241 85 D C 0.256 176.606 176.300 0.082 0.000 1.196 85 D CA -0.097 53.887 54.000 -0.026 0.000 0.927 85 D CB -0.722 40.142 40.800 0.106 0.000 1.129 85 D HN 0.277 nan 8.370 nan 0.000 0.458 86 L N 0.360 121.600 121.223 0.028 0.000 2.456 86 L HA 0.420 4.759 4.340 -0.000 0.000 0.272 86 L C 0.583 177.519 176.870 0.111 0.000 1.189 86 L CA -0.270 54.628 54.840 0.096 0.000 0.846 86 L CB 0.733 42.825 42.059 0.055 0.000 1.111 86 L HN 0.268 nan 8.230 nan 0.000 0.475 87 A N 2.501 125.432 122.820 0.184 0.000 2.486 87 A HA 0.768 5.087 4.320 -0.000 0.000 0.300 87 A C -0.596 177.105 177.584 0.195 0.000 1.048 87 A CA -0.551 51.576 52.037 0.150 0.000 0.696 87 A CB 1.570 20.616 19.000 0.077 0.000 1.278 87 A HN 0.739 nan 8.150 nan 0.000 0.405 88 A N 1.193 124.118 122.820 0.175 0.000 2.354 88 A HA 0.521 4.841 4.320 -0.000 0.000 0.281 88 A C 0.222 178.005 177.584 0.331 0.000 1.174 88 A CA -0.289 51.876 52.037 0.213 0.000 0.828 88 A CB -0.280 18.963 19.000 0.407 0.000 1.099 88 A HN 0.813 nan 8.150 nan 0.000 0.516 89 Y N 1.999 122.416 120.300 0.196 0.000 2.293 89 Y HA -0.135 4.415 4.550 -0.000 0.000 0.291 89 Y C 1.837 177.832 175.900 0.159 0.000 1.137 89 Y CA 1.685 59.903 58.100 0.196 0.000 1.202 89 Y CB -0.280 38.282 38.460 0.169 0.000 0.990 89 Y HN 0.844 nan 8.280 nan 0.000 0.537 90 N N 0.004 118.914 118.700 0.349 0.000 2.238 90 N HA 0.227 4.967 4.740 -0.000 0.000 0.222 90 N C 0.124 175.804 175.510 0.283 0.000 1.133 90 N CA 0.235 53.453 53.050 0.280 0.000 0.854 90 N CB -0.214 38.423 38.487 0.251 0.000 1.041 90 N HN 0.012 nan 8.380 nan 0.000 0.510 91 A N 1.233 124.174 122.820 0.202 0.000 2.425 91 A HA 0.404 4.724 4.320 -0.000 0.000 0.249 91 A C 1.130 178.651 177.584 -0.105 0.000 1.084 91 A CA -0.534 51.428 52.037 -0.126 0.000 0.781 91 A CB -0.099 18.785 19.000 -0.192 0.000 1.019 91 A HN 0.507 nan 8.150 nan 0.000 0.490 92 I N 0.072 120.539 120.570 -0.173 0.000 4.081 92 I HA 0.297 4.467 4.170 -0.000 0.000 0.333 92 I C 0.342 176.386 176.117 -0.123 0.000 1.413 92 I CA 0.199 61.439 61.300 -0.100 0.000 1.110 92 I CB -0.062 37.910 38.000 -0.047 0.000 1.082 92 I HN 0.446 nan 8.210 nan 0.000 0.402 93 S N 0.019 115.611 115.700 -0.181 0.000 2.595 93 S HA 0.491 4.961 4.470 -0.000 0.000 0.281 93 S C -0.608 173.898 174.600 -0.156 0.000 1.117 93 S CA -0.887 57.225 58.200 -0.147 0.000 0.873 93 S CB 2.135 65.253 63.200 -0.137 0.000 1.108 93 S HN 0.128 nan 8.310 nan 0.000 0.477 94 K N 1.968 122.296 120.400 -0.120 0.000 2.382 94 K HA 0.241 4.561 4.320 -0.000 0.000 0.275 94 K C -2.354 174.184 176.600 -0.104 0.000 1.009 94 K CA -1.467 54.753 56.287 -0.112 0.000 0.970 94 K CB 0.178 32.624 32.500 -0.091 0.000 0.934 94 K HN 0.509 nan 8.250 nan 0.000 0.479 95 P HA -0.015 nan 4.420 nan 0.000 0.266 95 P C -0.782 176.472 177.300 -0.075 0.000 1.215 95 P CA 0.281 63.338 63.100 -0.072 0.000 0.763 95 P CB 0.352 32.032 31.700 -0.033 0.000 0.806 96 E N 3.282 123.432 120.200 -0.085 0.000 2.044 96 E HA 0.231 4.581 4.350 -0.000 0.000 0.282 96 E C -0.741 175.806 176.600 -0.087 0.000 1.031 96 E CA -0.713 55.644 56.400 -0.072 0.000 0.824 96 E CB 0.538 30.202 29.700 -0.060 0.000 1.076 96 E HN 0.148 nan 8.360 nan 0.000 0.395 97 V N 7.080 126.953 119.914 -0.067 0.000 2.455 97 V HA 0.035 4.155 4.120 -0.000 0.000 0.273 97 V C 1.164 177.226 176.094 -0.054 0.000 1.045 97 V CA 0.042 62.301 62.300 -0.069 0.000 0.976 97 V CB 1.050 32.856 31.823 -0.029 0.000 0.993 97 V HN 0.807 nan 8.190 nan 0.000 0.475 98 L N 3.745 124.930 121.223 -0.064 0.000 2.477 98 L HA 0.131 4.471 4.340 -0.000 0.000 0.220 98 L C 1.140 177.989 176.870 -0.034 0.000 1.106 98 L CA 0.385 55.201 54.840 -0.040 0.000 0.851 98 L CB -0.088 41.954 42.059 -0.029 0.000 0.994 98 L HN 0.808 nan 8.230 nan 0.000 0.462 99 T N -2.990 111.536 114.554 -0.047 0.000 2.950 99 T HA 0.524 4.874 4.350 -0.000 0.000 0.288 99 T C -2.569 172.121 174.700 -0.017 0.000 1.035 99 T CA -2.137 59.934 62.100 -0.047 0.000 1.028 99 T CB 1.131 69.938 68.868 -0.101 0.000 1.109 99 T HN -0.260 nan 8.240 nan 0.000 0.514 100 P HA 0.072 nan 4.420 nan 0.000 0.262 100 P C -0.184 177.142 177.300 0.044 0.000 1.182 100 P CA -0.032 63.072 63.100 0.006 0.000 0.761 100 P CB 0.213 31.911 31.700 -0.004 0.000 0.795 101 Q N 2.918 122.748 119.800 0.050 0.000 3.026 101 Q HA 0.221 4.561 4.340 -0.000 0.000 0.258 101 Q C -0.379 175.638 176.000 0.030 0.000 1.388 101 Q CA 0.213 56.068 55.803 0.086 0.000 1.000 101 Q CB -0.182 28.577 28.738 0.034 0.000 1.634 101 Q HN 0.479 nan 8.270 nan 0.000 0.571 102 L N 0.284 121.555 121.223 0.080 0.000 2.381 102 L HA 0.773 5.113 4.340 -0.000 0.000 0.268 102 L C -0.427 176.493 176.870 0.084 0.000 0.997 102 L CA -0.957 53.899 54.840 0.027 0.000 0.818 102 L CB 1.948 44.018 42.059 0.019 0.000 1.310 102 L HN 0.249 nan 8.230 nan 0.000 0.416 103 A N 2.078 124.906 122.820 0.012 0.000 2.330 103 A HA 0.842 5.161 4.320 -0.000 0.000 0.329 103 A C -0.840 176.753 177.584 0.014 0.000 1.135 103 A CA -0.631 51.439 52.037 0.054 0.000 0.817 103 A CB 1.605 20.587 19.000 -0.031 0.000 1.269 103 A HN 0.666 nan 8.150 nan 0.000 0.469 104 R N 0.376 120.876 120.500 0.000 0.000 2.229 104 R HA 0.554 4.894 4.340 -0.000 0.000 0.328 104 R C -1.359 174.921 176.300 -0.033 0.000 1.009 104 R CA -0.055 56.041 56.100 -0.007 0.000 0.864 104 R CB 0.844 31.137 30.300 -0.011 0.000 1.085 104 R HN 0.439 nan 8.270 nan 0.000 0.453 105 V N 5.428 125.359 119.914 0.027 0.000 2.459 105 V HA 0.441 4.560 4.120 -0.000 0.000 0.295 105 V C -0.259 175.915 176.094 0.132 0.000 1.029 105 V CA -0.853 61.480 62.300 0.055 0.000 0.874 105 V CB 1.836 33.741 31.823 0.137 0.000 0.985 105 V HN 0.485 nan 8.190 nan 0.000 0.438 106 V N 3.599 123.506 119.914 -0.010 0.000 2.716 106 V HA 0.248 4.368 4.120 -0.000 0.000 0.304 106 V C 1.432 177.259 176.094 -0.446 0.000 1.053 106 V CA 0.278 62.500 62.300 -0.129 0.000 0.984 106 V CB 1.810 33.548 31.823 -0.141 0.000 1.021 106 V HN 1.053 nan 8.190 nan 0.000 0.467 107 S N 1.222 116.383 115.700 -0.898 0.000 2.493 107 S HA -0.170 4.300 4.470 -0.000 0.000 0.243 107 S C 1.042 175.141 174.600 -0.835 0.000 0.991 107 S CA 1.280 58.447 58.200 -1.722 0.000 0.957 107 S CB -0.487 61.689 63.200 -1.706 0.000 0.756 107 S HN 0.965 nan 8.310 nan 0.000 0.521 108 D N -0.161 119.965 120.400 -0.457 0.000 2.328 108 D HA 0.289 4.928 4.640 -0.000 0.000 0.221 108 D C 1.391 177.583 176.300 -0.179 0.000 1.072 108 D CA 0.486 54.326 54.000 -0.267 0.000 0.850 108 D CB -0.516 40.172 40.800 -0.187 0.000 0.922 108 D HN 0.547 nan 8.370 nan 0.000 0.516 109 G N -0.085 108.608 108.800 -0.179 0.000 2.195 109 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.246 109 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.246 109 G C 0.031 174.868 174.900 -0.105 0.000 0.984 109 G CA -0.085 44.965 45.100 -0.085 0.000 0.633 109 G HN 0.360 nan 8.290 nan 0.000 0.525 110 E N 0.499 120.616 120.200 -0.139 0.000 2.480 110 E HA 0.442 4.792 4.350 -0.000 0.000 0.258 110 E C 0.517 176.958 176.600 -0.264 0.000 0.984 110 E CA 0.206 56.496 56.400 -0.183 0.000 0.930 110 E CB 1.052 30.666 29.700 -0.143 0.000 0.936 110 E HN 0.401 nan 8.360 nan 0.000 0.466 111 V N 4.862 124.472 119.914 -0.507 0.000 2.667 111 V HA 0.531 4.651 4.120 -0.000 0.000 0.308 111 V C -0.406 175.285 176.094 -0.672 0.000 1.048 111 V CA -0.892 60.991 62.300 -0.695 0.000 0.928 111 V CB 1.327 32.445 31.823 -1.175 0.000 1.004 111 V HN 0.426 nan 8.190 nan 0.000 0.444 112 L N 4.594 125.577 121.223 -0.399 0.000 2.476 112 L HA 0.544 4.884 4.340 -0.000 0.000 0.269 112 L C -1.362 175.495 176.870 -0.021 0.000 0.965 112 L CA -0.387 54.336 54.840 -0.194 0.000 0.845 112 L CB 1.728 43.725 42.059 -0.104 0.000 1.259 112 L HN 0.627 nan 8.230 nan 0.000 0.403 113 Y N 4.314 124.566 120.300 -0.081 0.000 2.346 113 Y HA 0.694 5.244 4.550 -0.000 0.000 0.332 113 Y C -0.949 174.966 175.900 0.026 0.000 0.985 113 Y CA -1.573 56.536 58.100 0.016 0.000 1.112 113 Y CB 2.144 40.712 38.460 0.180 0.000 1.170 113 Y HN 0.672 nan 8.280 nan 0.000 0.447 114 M N 10.329 129.744 119.600 -0.308 0.000 2.389 114 M HA 0.379 4.859 4.480 -0.000 0.000 0.206 114 M C -2.876 173.115 176.300 -0.515 0.000 0.976 114 M CA -1.759 53.312 55.300 -0.382 0.000 0.648 114 M CB 0.786 33.232 32.600 -0.256 0.000 1.474 114 M HN 0.366 nan 8.290 nan 0.000 0.398 115 P HA 0.106 nan 4.420 nan 0.000 0.275 115 P C -0.680 176.434 177.300 -0.311 0.000 1.228 115 P CA -0.049 62.771 63.100 -0.468 0.000 0.786 115 P CB 1.300 32.713 31.700 -0.477 0.000 0.927 116 S N 2.361 117.921 115.700 -0.233 0.000 2.465 116 S HA 0.427 4.897 4.470 -0.000 0.000 0.279 116 S C -0.180 174.300 174.600 -0.201 0.000 1.201 116 S CA -0.600 57.544 58.200 -0.094 0.000 1.053 116 S CB -0.786 62.440 63.200 0.042 0.000 0.953 116 S HN 0.249 nan 8.310 nan 0.000 0.488 117 I N 4.770 125.092 120.570 -0.414 0.000 2.433 117 I HA 0.474 4.644 4.170 -0.000 0.000 0.292 117 I C 0.243 176.072 176.117 -0.481 0.000 1.001 117 I CA -0.618 60.386 61.300 -0.493 0.000 1.119 117 I CB 1.763 39.362 38.000 -0.669 0.000 1.289 117 I HN 0.508 nan 8.210 nan 0.000 0.438 118 R N 5.790 126.163 120.500 -0.213 0.000 2.294 118 R HA 0.554 4.894 4.340 -0.000 0.000 0.319 118 R C -1.012 175.259 176.300 -0.048 0.000 0.984 118 R CA -0.311 55.739 56.100 -0.083 0.000 0.861 118 R CB 1.168 31.448 30.300 -0.033 0.000 1.104 118 R HN 0.687 nan 8.270 nan 0.000 0.451 119 Q N 2.993 122.829 119.800 0.062 0.000 2.391 119 Q HA 0.344 4.684 4.340 -0.000 0.000 0.279 119 Q C -1.382 174.512 176.000 -0.177 0.000 1.028 119 Q CA -0.876 54.880 55.803 -0.079 0.000 0.836 119 Q CB 2.056 30.752 28.738 -0.070 0.000 1.414 119 Q HN 0.578 nan 8.270 nan 0.000 0.397 120 R N 1.515 121.797 120.500 -0.365 0.000 2.540 120 R HA 0.616 4.956 4.340 -0.000 0.000 0.287 120 R C -1.090 174.879 176.300 -0.552 0.000 0.980 120 R CA -0.245 55.696 56.100 -0.266 0.000 0.966 120 R CB 1.042 31.273 30.300 -0.116 0.000 1.106 120 R HN 0.342 nan 8.270 nan 0.000 0.480 121 F N -0.550 119.424 119.950 0.039 0.000 2.576 121 F HA 0.287 4.814 4.527 -0.000 0.000 0.313 121 F C 0.270 176.087 175.800 0.029 0.000 1.078 121 F CA -0.831 57.190 58.000 0.034 0.000 0.921 121 F CB 2.312 41.326 39.000 0.023 0.000 1.232 121 F HN 0.309 nan 8.300 nan 0.000 0.459 122 S N 2.492 118.327 115.700 0.223 0.000 2.422 122 S HA 0.757 5.226 4.470 -0.000 0.000 0.298 122 S C -0.620 174.069 174.600 0.147 0.000 1.118 122 S CA -0.277 58.011 58.200 0.147 0.000 1.083 122 S CB -0.276 62.986 63.200 0.105 0.000 0.971 122 S HN 0.888 nan 8.310 nan 0.000 0.478 123 c N 2.497 121.166 118.600 0.115 0.000 3.284 123 c HA 0.611 5.181 4.570 -0.000 0.000 0.348 123 c C -0.902 173.228 174.090 0.068 0.000 1.448 123 c CA -0.984 55.395 56.329 0.084 0.000 1.223 123 c CB 0.500 43.048 42.510 0.064 0.000 1.588 123 c HN 0.638 nan 8.230 nan 0.000 0.451 124 D N 0.623 121.052 120.400 0.048 0.000 2.344 124 D HA 0.419 5.059 4.640 -0.000 0.000 0.253 124 D C 0.753 177.070 176.300 0.027 0.000 1.255 124 D CA 0.084 54.101 54.000 0.030 0.000 0.894 124 D CB 1.148 41.954 40.800 0.011 0.000 1.067 124 D HN 0.468 nan 8.370 nan 0.000 0.492 125 V N 2.591 122.520 119.914 0.025 0.000 3.660 125 V HA 0.002 4.122 4.120 -0.000 0.000 0.276 125 V C 1.005 177.067 176.094 -0.054 0.000 1.317 125 V CA 0.159 62.465 62.300 0.009 0.000 1.097 125 V CB -0.517 31.345 31.823 0.065 0.000 0.863 125 V HN 0.629 nan 8.190 nan 0.000 0.438 126 S N 1.380 117.056 115.700 -0.040 0.000 2.552 126 S HA 0.384 4.854 4.470 -0.000 0.000 0.289 126 S C 1.347 175.895 174.600 -0.086 0.000 1.304 126 S CA 0.564 58.736 58.200 -0.046 0.000 1.063 126 S CB 0.703 63.887 63.200 -0.028 0.000 0.848 126 S HN 1.383 nan 8.310 nan 0.000 0.499 127 G N 1.278 110.032 108.800 -0.078 0.000 2.159 127 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.256 127 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.256 127 G C 0.622 175.435 174.900 -0.145 0.000 0.977 127 G CA 0.227 45.269 45.100 -0.096 0.000 0.652 127 G HN 1.457 nan 8.290 nan 0.000 0.531 128 V N 0.477 120.286 119.914 -0.176 0.000 2.469 128 V HA -0.058 4.061 4.120 -0.000 0.000 0.251 128 V C 1.848 177.884 176.094 -0.096 0.000 1.064 128 V CA 3.022 65.174 62.300 -0.246 0.000 1.066 128 V CB -0.016 31.692 31.823 -0.192 0.000 0.667 128 V HN 0.427 nan 8.190 nan 0.000 0.461 129 D N -0.001 120.374 120.400 -0.041 0.000 2.460 129 D HA 0.147 4.786 4.640 -0.000 0.000 0.229 129 D C 0.525 176.807 176.300 -0.029 0.000 1.170 129 D CA 0.565 54.557 54.000 -0.013 0.000 0.827 129 D CB -0.198 40.607 40.800 0.007 0.000 0.973 129 D HN 0.731 nan 8.370 nan 0.000 0.496 130 T N -4.248 110.275 114.554 -0.051 0.000 2.927 130 T HA 0.335 4.685 4.350 -0.000 0.000 0.286 130 T C 1.161 175.831 174.700 -0.050 0.000 1.040 130 T CA -0.670 61.402 62.100 -0.046 0.000 1.010 130 T CB 1.753 70.591 68.868 -0.049 0.000 1.177 130 T HN -0.164 nan 8.240 nan 0.000 0.546 131 E N 0.285 120.461 120.200 -0.040 0.000 2.106 131 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 131 E C 2.125 178.697 176.600 -0.047 0.000 0.984 131 E CA 1.022 57.400 56.400 -0.037 0.000 0.806 131 E CB -0.125 29.559 29.700 -0.027 0.000 0.750 131 E HN 0.644 nan 8.360 nan 0.000 0.458 132 S N -0.432 115.235 115.700 -0.054 0.000 2.423 132 S HA 0.029 4.498 4.470 -0.000 0.000 0.231 132 S C 0.919 175.462 174.600 -0.094 0.000 1.014 132 S CA 0.625 58.787 58.200 -0.063 0.000 0.965 132 S CB -0.039 63.127 63.200 -0.057 0.000 0.785 132 S HN 0.554 nan 8.310 nan 0.000 0.495 133 G N 0.696 109.424 108.800 -0.120 0.000 2.828 133 G HA2 0.108 4.068 3.960 -0.000 0.000 0.463 133 G HA3 0.108 4.068 3.960 -0.000 0.000 0.463 133 G C -0.314 174.431 174.900 -0.259 0.000 1.394 133 G CA -0.701 44.276 45.100 -0.206 0.000 0.862 133 G HN 0.825 nan 8.290 nan 0.000 0.540 134 A N -0.798 121.742 122.820 -0.466 0.000 2.293 134 A HA 0.860 5.180 4.320 -0.000 0.000 0.302 134 A C 0.452 177.865 177.584 -0.286 0.000 1.119 134 A CA 0.637 52.424 52.037 -0.416 0.000 0.823 134 A CB 1.181 19.820 19.000 -0.601 0.000 1.097 134 A HN 1.569 nan 8.150 nan 0.000 0.491 135 T N 1.382 115.862 114.554 -0.124 0.000 2.842 135 T HA 0.327 4.677 4.350 -0.000 0.000 0.308 135 T C -0.700 174.005 174.700 0.008 0.000 1.041 135 T CA -0.160 61.916 62.100 -0.040 0.000 0.964 135 T CB 0.308 69.149 68.868 -0.046 0.000 0.972 135 T HN 0.751 nan 8.240 nan 0.000 0.460 136 c N 5.821 124.461 118.600 0.067 0.000 2.285 136 c HA 0.551 5.121 4.570 -0.000 0.000 0.335 136 c C 0.335 174.381 174.090 -0.074 0.000 1.267 136 c CA -0.778 55.564 56.329 0.021 0.000 1.762 136 c CB -0.895 41.644 42.510 0.047 0.000 2.365 136 c HN 0.828 nan 8.230 nan 0.000 0.527 137 R N 5.452 125.917 120.500 -0.059 0.000 2.294 137 R HA 0.645 4.985 4.340 -0.000 0.000 0.319 137 R C -0.930 175.302 176.300 -0.113 0.000 0.984 137 R CA -0.252 55.803 56.100 -0.075 0.000 0.861 137 R CB 1.208 31.491 30.300 -0.027 0.000 1.104 137 R HN 0.699 nan 8.270 nan 0.000 0.451 138 I N 3.057 123.517 120.570 -0.185 0.000 2.389 138 I HA 0.284 4.454 4.170 -0.000 0.000 0.288 138 I C -0.205 175.810 176.117 -0.171 0.000 0.999 138 I CA -0.629 60.515 61.300 -0.259 0.000 1.129 138 I CB 1.749 39.399 38.000 -0.584 0.000 1.288 138 I HN 0.309 nan 8.210 nan 0.000 0.444 139 K N 7.149 127.479 120.400 -0.116 0.000 2.235 139 K HA 0.672 4.992 4.320 -0.000 0.000 0.266 139 K C -0.989 175.376 176.600 -0.393 0.000 0.980 139 K CA -0.477 55.680 56.287 -0.217 0.000 0.849 139 K CB 2.001 34.413 32.500 -0.147 0.000 1.098 139 K HN 0.473 nan 8.250 nan 0.000 0.445 140 I N 1.944 122.289 120.570 -0.375 0.000 2.418 140 I HA 0.453 4.623 4.170 -0.000 0.000 0.287 140 I C 0.116 176.072 176.117 -0.268 0.000 1.008 140 I CA -0.475 60.651 61.300 -0.290 0.000 1.104 140 I CB 2.118 40.050 38.000 -0.113 0.000 1.264 140 I HN 0.724 nan 8.210 nan 0.000 0.438 141 G N 2.759 111.443 108.800 -0.194 0.000 2.682 141 G HA2 0.398 4.358 3.960 -0.000 0.000 0.290 141 G HA3 0.398 4.358 3.960 -0.000 0.000 0.290 141 G C -1.335 173.747 174.900 0.304 0.000 1.425 141 G CA -0.572 44.587 45.100 0.098 0.000 0.807 141 G HN 0.424 nan 8.290 nan 0.000 0.482 142 S N -0.297 115.599 115.700 0.327 0.000 2.537 142 S HA 0.027 4.497 4.470 -0.000 0.000 0.286 142 S C 1.033 175.889 174.600 0.427 0.000 1.299 142 S CA -0.247 58.169 58.200 0.360 0.000 1.067 142 S CB 0.138 63.556 63.200 0.363 0.000 0.864 142 S HN 0.557 nan 8.310 nan 0.000 0.494 143 W N 3.792 125.183 121.300 0.151 0.000 2.418 143 W HA -0.094 4.566 4.660 -0.000 0.000 0.292 143 W C 1.661 178.175 176.519 -0.008 0.000 1.213 143 W CA 1.551 58.924 57.345 0.047 0.000 1.283 143 W CB -0.130 29.336 29.460 0.010 0.000 1.119 143 W HN 0.919 nan 8.180 nan 0.000 0.542 144 T N -4.376 110.244 114.554 0.111 0.000 3.016 144 T HA 0.166 4.516 4.350 -0.000 0.000 0.271 144 T C 0.023 174.710 174.700 -0.022 0.000 0.968 144 T CA -0.154 61.924 62.100 -0.037 0.000 0.891 144 T CB -0.325 68.486 68.868 -0.095 0.000 1.149 144 T HN -0.103 nan 8.240 nan 0.000 0.524 145 H N 2.906 122.116 119.070 0.235 0.000 2.504 145 H HA 0.404 4.960 4.556 -0.000 0.000 0.322 145 H C 0.195 175.532 175.328 0.015 0.000 1.055 145 H CA -0.547 55.536 56.048 0.058 0.000 1.231 145 H CB 1.005 30.797 29.762 0.049 0.000 1.417 145 H HN 0.623 nan 8.280 nan 0.000 0.472 146 H N -0.220 118.821 119.070 -0.049 0.000 2.408 146 H HA 0.078 4.634 4.556 -0.000 0.000 0.352 146 H C 1.362 176.585 175.328 -0.175 0.000 1.607 146 H CA -0.166 55.576 56.048 -0.510 0.000 1.445 146 H CB 0.388 29.714 29.762 -0.726 0.000 1.664 146 H HN 0.435 nan 8.280 nan 0.000 0.605 147 S N -0.650 115.081 115.700 0.053 0.000 2.442 147 S HA -0.155 4.314 4.470 -0.000 0.000 0.236 147 S C 1.617 176.275 174.600 0.096 0.000 1.007 147 S CA 0.853 59.092 58.200 0.064 0.000 0.965 147 S CB -0.366 62.846 63.200 0.021 0.000 0.773 147 S HN 0.647 nan 8.310 nan 0.000 0.504 148 R N 0.809 121.439 120.500 0.218 0.000 2.307 148 R HA 0.169 4.508 4.340 -0.000 0.000 0.199 148 R C 1.652 177.979 176.300 0.044 0.000 1.000 148 R CA 1.057 57.242 56.100 0.142 0.000 1.023 148 R CB -0.051 30.373 30.300 0.207 0.000 0.908 148 R HN 0.655 nan 8.270 nan 0.000 0.473 149 E N -0.327 119.848 120.200 -0.041 0.000 2.306 149 E HA 0.224 4.574 4.350 -0.000 0.000 0.201 149 E C 0.155 176.685 176.600 -0.117 0.000 0.874 149 E CA 0.290 56.613 56.400 -0.128 0.000 0.972 149 E CB 0.899 30.483 29.700 -0.193 0.000 0.957 149 E HN 0.055 nan 8.360 nan 0.000 0.492 150 I N 1.806 122.357 120.570 -0.032 0.000 2.478 150 I HA 0.165 4.335 4.170 -0.000 0.000 0.287 150 I C -0.630 175.527 176.117 0.067 0.000 1.042 150 I CA -0.737 60.578 61.300 0.026 0.000 1.067 150 I CB 2.047 40.102 38.000 0.091 0.000 1.233 150 I HN -0.022 nan 8.210 nan 0.000 0.431 151 S N 5.855 121.594 115.700 0.064 0.000 2.565 151 S HA 0.778 5.248 4.470 -0.000 0.000 0.290 151 S C -0.707 173.946 174.600 0.089 0.000 1.150 151 S CA -0.617 57.627 58.200 0.073 0.000 1.058 151 S CB 2.152 65.385 63.200 0.056 0.000 1.032 151 S HN 0.294 nan 8.310 nan 0.000 0.510 152 V N 2.626 122.593 119.914 0.089 0.000 2.540 152 V HA 0.584 4.704 4.120 -0.000 0.000 0.302 152 V C -0.929 175.206 176.094 0.068 0.000 1.035 152 V CA -0.584 61.768 62.300 0.087 0.000 0.873 152 V CB 1.795 33.673 31.823 0.091 0.000 0.992 152 V HN 0.982 nan 8.190 nan 0.000 0.428 153 D N 4.588 125.027 120.400 0.065 0.000 2.732 153 D HA 0.438 5.078 4.640 -0.000 0.000 0.229 153 D C -2.865 173.460 176.300 0.042 0.000 1.152 153 D CA -1.211 52.819 54.000 0.050 0.000 0.854 153 D CB 3.394 44.226 40.800 0.053 0.000 1.590 153 D HN 0.234 nan 8.370 nan 0.000 0.468 154 P HA 0.075 nan 4.420 nan 0.000 0.276 154 P C -0.028 177.288 177.300 0.026 0.000 1.235 154 P CA -0.131 62.981 63.100 0.019 0.000 0.772 154 P CB 0.259 31.965 31.700 0.010 0.000 0.871 155 T N 2.084 116.655 114.554 0.027 0.000 2.906 155 T HA 0.000 4.350 4.350 -0.000 0.000 0.329 155 T C 0.716 175.433 174.700 0.028 0.000 1.091 155 T CA 0.530 62.649 62.100 0.032 0.000 1.127 155 T CB -0.605 68.281 68.868 0.030 0.000 1.035 155 T HN 0.532 nan 8.240 nan 0.000 0.547 156 T N 1.100 115.672 114.554 0.030 0.000 3.213 156 T HA 0.011 4.361 4.350 -0.000 0.000 0.235 156 T C 0.403 175.121 174.700 0.029 0.000 0.979 156 T CA -0.228 61.888 62.100 0.028 0.000 1.308 156 T CB -0.636 68.248 68.868 0.027 0.000 1.040 156 T HN 0.595 nan 8.240 nan 0.000 0.664 157 E N 2.583 122.799 120.200 0.026 0.000 2.244 157 E HA -0.107 4.243 4.350 -0.000 0.000 0.243 157 E C 0.830 177.450 176.600 0.032 0.000 1.250 157 E CA -0.209 56.207 56.400 0.028 0.000 0.988 157 E CB -0.042 29.671 29.700 0.022 0.000 1.095 157 E HN 0.550 nan 8.360 nan 0.000 0.454 158 N N 0.459 119.184 118.700 0.042 0.000 2.436 158 N HA -0.053 4.686 4.740 -0.000 0.000 0.178 158 N C 1.091 176.633 175.510 0.053 0.000 1.026 158 N CA 0.664 53.741 53.050 0.045 0.000 0.880 158 N CB 0.259 38.775 38.487 0.049 0.000 1.061 158 N HN 0.293 nan 8.380 nan 0.000 0.434 159 S N -0.187 115.557 115.700 0.074 0.000 2.154 159 S HA 0.177 4.647 4.470 -0.000 0.000 0.201 159 S C 0.136 174.784 174.600 0.080 0.000 1.305 159 S CA -0.043 58.214 58.200 0.095 0.000 1.238 159 S CB 0.421 63.722 63.200 0.169 0.000 0.810 159 S HN 0.147 nan 8.310 nan 0.000 0.411 160 D N -1.158 119.306 120.400 0.106 0.000 2.583 160 D HA 0.295 4.935 4.640 -0.000 0.000 0.248 160 D C -1.374 174.991 176.300 0.108 0.000 1.209 160 D CA -0.409 53.640 54.000 0.081 0.000 0.848 160 D CB 1.952 42.786 40.800 0.057 0.000 1.431 160 D HN 0.316 nan 8.370 nan 0.000 0.436 161 D N 0.152 120.595 120.400 0.070 0.000 2.336 161 D HA 0.135 4.775 4.640 -0.000 0.000 0.228 161 D C 0.402 176.742 176.300 0.066 0.000 1.120 161 D CA 0.290 54.329 54.000 0.064 0.000 0.839 161 D CB 0.723 41.533 40.800 0.017 0.000 0.932 161 D HN 0.034 nan 8.370 nan 0.000 0.509 162 S N -0.395 115.365 115.700 0.100 0.000 2.760 162 S HA -0.026 4.444 4.470 -0.000 0.000 0.263 162 S C 1.298 175.956 174.600 0.097 0.000 1.007 162 S CA -0.460 57.807 58.200 0.112 0.000 1.358 162 S CB 0.838 64.073 63.200 0.058 0.000 1.228 162 S HN 0.135 nan 8.310 nan 0.000 0.684 163 E N 0.139 120.378 120.200 0.066 0.000 2.333 163 E HA -0.128 4.222 4.350 -0.000 0.000 0.198 163 E C 0.537 176.946 176.600 -0.317 0.000 1.007 163 E CA 1.393 57.709 56.400 -0.140 0.000 0.845 163 E CB 0.080 29.638 29.700 -0.238 0.000 0.766 163 E HN 0.707 nan 8.360 nan 0.000 0.507 164 Y N -2.029 118.234 120.300 -0.061 0.000 2.430 164 Y HA 0.171 4.721 4.550 -0.000 0.000 0.254 164 Y C 0.296 176.124 175.900 -0.121 0.000 1.088 164 Y CA -0.804 57.175 58.100 -0.202 0.000 1.267 164 Y CB 0.404 38.564 38.460 -0.499 0.000 1.204 164 Y HN -0.059 nan 8.280 nan 0.000 0.515 165 F N 1.643 121.594 119.950 0.000 0.000 2.484 165 F HA 0.268 4.795 4.527 -0.000 0.000 0.360 165 F C 0.903 176.691 175.800 -0.020 0.000 1.101 165 F CA -0.660 57.339 58.000 -0.001 0.000 1.251 165 F CB 0.727 39.744 39.000 0.028 0.000 1.132 165 F HN -0.259 nan 8.300 nan 0.000 0.570 166 S N 4.678 119.969 115.700 -0.681 0.000 2.525 166 S HA -0.019 4.451 4.470 -0.000 0.000 0.285 166 S C 1.113 175.489 174.600 -0.374 0.000 1.283 166 S CA -0.137 57.791 58.200 -0.454 0.000 1.072 166 S CB 0.351 63.321 63.200 -0.384 0.000 0.867 166 S HN 0.823 nan 8.310 nan 0.000 0.492 167 Q N 4.004 123.601 119.800 -0.339 0.000 2.436 167 Q HA -0.100 4.240 4.340 -0.000 0.000 0.209 167 Q C 0.266 176.041 176.000 -0.375 0.000 0.965 167 Q CA 1.412 57.003 55.803 -0.353 0.000 0.910 167 Q CB -0.266 28.168 28.738 -0.506 0.000 0.980 167 Q HN 0.894 nan 8.270 nan 0.000 0.491 168 Y N 0.834 121.103 120.300 -0.052 0.000 2.482 168 Y HA 0.256 4.806 4.550 -0.000 0.000 0.270 168 Y C 1.068 176.950 175.900 -0.030 0.000 1.152 168 Y CA -0.432 57.648 58.100 -0.034 0.000 1.292 168 Y CB 0.315 38.753 38.460 -0.036 0.000 1.070 168 Y HN 0.035 nan 8.280 nan 0.000 0.528 169 S N 0.686 116.411 115.700 0.042 0.000 2.563 169 S HA 0.007 4.477 4.470 -0.000 0.000 0.284 169 S C 1.511 176.179 174.600 0.113 0.000 1.331 169 S CA -0.377 57.880 58.200 0.096 0.000 1.047 169 S CB 0.683 63.937 63.200 0.089 0.000 0.859 169 S HN 0.453 nan 8.310 nan 0.000 0.514 170 R N 1.551 122.071 120.500 0.034 0.000 2.285 170 R HA 0.056 4.396 4.340 -0.000 0.000 0.213 170 R C -0.395 175.668 176.300 -0.395 0.000 1.068 170 R CA 0.817 56.761 56.100 -0.260 0.000 1.004 170 R CB -0.027 29.950 30.300 -0.538 0.000 0.873 170 R HN 0.537 nan 8.270 nan 0.000 0.467 171 F N -0.056 120.026 119.950 0.221 0.000 2.575 171 F HA 0.283 4.810 4.527 -0.000 0.000 0.330 171 F C 0.136 176.115 175.800 0.298 0.000 1.056 171 F CA -1.207 56.950 58.000 0.263 0.000 0.964 171 F CB 1.322 40.528 39.000 0.344 0.000 1.258 171 F HN -0.102 nan 8.300 nan 0.000 0.484 172 E N 0.688 121.105 120.200 0.361 0.000 2.317 172 E HA 0.612 4.961 4.350 -0.000 0.000 0.270 172 E C -1.529 175.040 176.600 -0.053 0.000 0.885 172 E CA -0.801 55.684 56.400 0.142 0.000 0.760 172 E CB 2.484 32.247 29.700 0.104 0.000 1.227 172 E HN 0.517 nan 8.360 nan 0.000 0.434 173 I N 3.229 123.605 120.570 -0.322 0.000 2.342 173 I HA 0.089 4.259 4.170 -0.000 0.000 0.291 173 I C 0.783 176.813 176.117 -0.145 0.000 1.010 173 I CA -0.387 60.722 61.300 -0.317 0.000 1.308 173 I CB 0.868 38.544 38.000 -0.540 0.000 1.400 173 I HN 0.586 nan 8.210 nan 0.000 0.488 174 L N 3.955 125.123 121.223 -0.093 0.000 2.286 174 L HA 0.292 4.632 4.340 -0.000 0.000 0.203 174 L C 0.229 177.063 176.870 -0.060 0.000 1.068 174 L CA 0.727 55.530 54.840 -0.062 0.000 0.811 174 L CB 0.064 42.093 42.059 -0.050 0.000 0.989 174 L HN 0.585 nan 8.230 nan 0.000 0.467 175 D N -1.297 119.061 120.400 -0.070 0.000 2.769 175 D HA 0.342 4.982 4.640 -0.000 0.000 0.219 175 D C -1.507 174.754 176.300 -0.065 0.000 1.245 175 D CA -0.142 53.825 54.000 -0.054 0.000 0.801 175 D CB 2.957 43.734 40.800 -0.039 0.000 1.598 175 D HN -0.329 nan 8.370 nan 0.000 0.485 176 V N 2.537 122.429 119.914 -0.037 0.000 2.357 176 V HA 0.464 4.583 4.120 -0.000 0.000 0.281 176 V C 0.305 176.401 176.094 0.003 0.000 1.015 176 V CA -0.675 61.618 62.300 -0.013 0.000 0.827 176 V CB 1.204 33.060 31.823 0.054 0.000 1.018 176 V HN 0.669 nan 8.190 nan 0.000 0.432 177 T N 1.930 116.480 114.554 -0.007 0.000 2.867 177 T HA 0.641 4.991 4.350 -0.000 0.000 0.282 177 T C -0.572 174.127 174.700 -0.003 0.000 1.000 177 T CA -0.651 61.447 62.100 -0.004 0.000 1.042 177 T CB 1.992 70.855 68.868 -0.009 0.000 0.973 177 T HN 0.545 nan 8.240 nan 0.000 0.465 178 Q N 1.640 121.439 119.800 -0.002 0.000 2.322 178 Q HA 0.469 4.809 4.340 -0.000 0.000 0.265 178 Q C -0.827 175.171 176.000 -0.005 0.000 0.985 178 Q CA -0.773 55.026 55.803 -0.007 0.000 0.849 178 Q CB 2.190 30.924 28.738 -0.007 0.000 1.274 178 Q HN 0.758 nan 8.270 nan 0.000 0.449 179 K N 1.870 122.266 120.400 -0.007 0.000 2.435 179 K HA 0.402 4.722 4.320 -0.000 0.000 0.251 179 K C -1.359 175.244 176.600 0.004 0.000 0.954 179 K CA -0.776 55.511 56.287 0.000 0.000 0.820 179 K CB 1.695 34.195 32.500 0.001 0.000 1.292 179 K HN 0.199 nan 8.250 nan 0.000 0.436 180 K N 2.820 123.227 120.400 0.012 0.000 2.206 180 K HA 0.350 4.670 4.320 -0.000 0.000 0.264 180 K C -1.291 175.326 176.600 0.028 0.000 0.967 180 K CA -0.503 55.797 56.287 0.022 0.000 0.844 180 K CB 1.073 33.588 32.500 0.024 0.000 1.099 180 K HN 0.742 nan 8.250 nan 0.000 0.441 181 N N 0.897 119.623 118.700 0.043 0.000 2.265 181 N HA 0.186 4.926 4.740 -0.000 0.000 0.300 181 N C -1.406 174.145 175.510 0.068 0.000 1.148 181 N CA -0.562 52.518 53.050 0.051 0.000 0.772 181 N CB 2.077 40.603 38.487 0.064 0.000 1.434 181 N HN 0.354 nan 8.380 nan 0.000 0.481 182 S N 0.833 116.561 115.700 0.046 0.000 2.707 182 S HA 0.546 5.016 4.470 -0.000 0.000 0.312 182 S C -1.121 173.481 174.600 0.003 0.000 1.116 182 S CA -0.527 57.702 58.200 0.048 0.000 1.078 182 S CB 0.170 63.387 63.200 0.028 0.000 0.997 182 S HN 0.266 nan 8.310 nan 0.000 0.477 183 V N 4.207 124.124 119.914 0.004 0.000 2.588 183 V HA 0.546 4.666 4.120 -0.000 0.000 0.304 183 V C -0.025 175.919 176.094 -0.249 0.000 1.042 183 V CA -0.777 61.396 62.300 -0.212 0.000 0.877 183 V CB 2.009 33.563 31.823 -0.448 0.000 0.996 183 V HN 0.766 nan 8.190 nan 0.000 0.425 184 T N 4.582 118.976 114.554 -0.266 0.000 2.756 184 T HA 0.620 4.970 4.350 -0.000 0.000 0.290 184 T C -0.755 173.805 174.700 -0.233 0.000 0.985 184 T CA -0.041 61.982 62.100 -0.129 0.000 0.955 184 T CB 0.228 69.060 68.868 -0.059 0.000 0.930 184 T HN 0.443 nan 8.240 nan 0.000 0.451 185 Y N 0.682 121.012 120.300 0.049 0.000 2.488 185 Y HA 0.363 4.913 4.550 -0.000 0.000 0.325 185 Y C 1.953 177.845 175.900 -0.013 0.000 1.204 185 Y CA -0.749 57.346 58.100 -0.008 0.000 1.229 185 Y CB 1.092 39.507 38.460 -0.076 0.000 1.274 185 Y HN 0.558 nan 8.280 nan 0.000 0.493 186 S N 0.106 115.888 115.700 0.137 0.000 2.399 186 S HA -0.198 4.272 4.470 -0.000 0.000 0.231 186 S C 2.062 176.688 174.600 0.043 0.000 1.022 186 S CA 1.646 59.885 58.200 0.064 0.000 0.983 186 S CB -0.616 62.610 63.200 0.043 0.000 0.803 186 S HN 0.937 nan 8.310 nan 0.000 0.480 187 C N 0.807 120.124 119.300 0.028 0.000 2.411 187 C HA 0.135 4.594 4.460 -0.000 0.000 0.279 187 C C 1.079 176.063 174.990 -0.010 0.000 1.288 187 C CA -0.835 58.166 59.018 -0.029 0.000 1.764 187 C CB -2.007 25.659 27.740 -0.123 0.000 1.974 187 C HN 0.596 nan 8.230 nan 0.000 0.498 188 C N 0.054 119.381 119.300 0.046 0.000 2.783 188 C HA 0.509 4.968 4.460 -0.000 0.000 0.312 188 C C -1.252 173.812 174.990 0.125 0.000 1.182 188 C CA -0.754 58.321 59.018 0.094 0.000 1.432 188 C CB 1.434 29.260 27.740 0.143 0.000 1.933 188 C HN 0.258 nan 8.230 nan 0.000 0.473 189 P HA -0.021 nan 4.420 nan 0.000 0.222 189 P C 0.113 177.406 177.300 -0.011 0.000 1.153 189 P CA 1.373 64.488 63.100 0.025 0.000 0.798 189 P CB 0.362 32.057 31.700 -0.007 0.000 0.796 190 E N 0.412 120.594 120.200 -0.031 0.000 2.312 190 E HA 0.509 4.859 4.350 -0.000 0.000 0.259 190 E C 0.054 176.577 176.600 -0.128 0.000 1.122 190 E CA -0.865 55.412 56.400 -0.204 0.000 0.922 190 E CB -0.033 29.351 29.700 -0.527 0.000 1.109 190 E HN 0.038 nan 8.360 nan 0.000 0.442 191 A N 0.934 123.636 122.820 -0.197 0.000 2.310 191 A HA 0.521 4.841 4.320 -0.000 0.000 0.299 191 A C -1.220 176.250 177.584 -0.191 0.000 1.147 191 A CA -0.412 51.576 52.037 -0.082 0.000 0.818 191 A CB 0.054 19.021 19.000 -0.055 0.000 1.096 191 A HN 0.543 nan 8.150 nan 0.000 0.495 192 Y N 0.930 121.331 120.300 0.170 0.000 2.341 192 Y HA 0.346 4.896 4.550 -0.000 0.000 0.338 192 Y C 0.538 176.578 175.900 0.233 0.000 0.965 192 Y CA -0.374 57.870 58.100 0.239 0.000 1.108 192 Y CB 1.618 40.259 38.460 0.301 0.000 1.180 192 Y HN 0.687 nan 8.280 nan 0.000 0.458 193 E N 2.585 122.965 120.200 0.300 0.000 2.313 193 E HA 0.294 4.643 4.350 -0.000 0.000 0.272 193 E C -1.213 175.529 176.600 0.237 0.000 1.038 193 E CA -0.529 56.001 56.400 0.217 0.000 0.863 193 E CB 1.149 30.932 29.700 0.138 0.000 1.060 193 E HN 0.693 nan 8.360 nan 0.000 0.402 194 D N -1.055 119.440 120.400 0.158 0.000 2.596 194 D HA 0.343 4.983 4.640 -0.000 0.000 0.234 194 D C -1.282 175.027 176.300 0.015 0.000 1.181 194 D CA -0.776 53.256 54.000 0.053 0.000 0.856 194 D CB 1.108 41.886 40.800 -0.037 0.000 1.498 194 D HN 0.093 nan 8.370 nan 0.000 0.446 195 V N 0.677 120.570 119.914 -0.034 0.000 2.407 195 V HA 0.321 4.441 4.120 -0.000 0.000 0.278 195 V C -0.038 176.012 176.094 -0.073 0.000 1.037 195 V CA -0.580 61.699 62.300 -0.036 0.000 0.900 195 V CB 1.180 32.984 31.823 -0.032 0.000 0.983 195 V HN 0.640 nan 8.190 nan 0.000 0.459 196 E N 4.150 124.323 120.200 -0.045 0.000 2.109 196 E HA 0.459 4.809 4.350 -0.000 0.000 0.278 196 E C -1.368 175.201 176.600 -0.052 0.000 0.954 196 E CA -0.463 55.906 56.400 -0.051 0.000 0.779 196 E CB 1.599 31.289 29.700 -0.016 0.000 1.093 196 E HN 0.507 nan 8.360 nan 0.000 0.401 197 V N 3.830 123.698 119.914 -0.078 0.000 2.370 197 V HA 0.218 4.338 4.120 -0.000 0.000 0.279 197 V C -0.189 175.872 176.094 -0.055 0.000 1.029 197 V CA -0.633 61.635 62.300 -0.054 0.000 0.870 197 V CB 1.525 33.312 31.823 -0.060 0.000 0.984 197 V HN 0.606 nan 8.190 nan 0.000 0.451 198 S N 5.833 121.509 115.700 -0.039 0.000 2.423 198 S HA 0.466 4.936 4.470 -0.000 0.000 0.317 198 S C -0.438 174.110 174.600 -0.087 0.000 1.065 198 S CA -0.363 57.803 58.200 -0.058 0.000 1.111 198 S CB 0.885 64.062 63.200 -0.039 0.000 0.968 198 S HN 0.583 nan 8.310 nan 0.000 0.474 199 L N 4.721 125.846 121.223 -0.164 0.000 2.282 199 L HA 0.465 4.805 4.340 -0.000 0.000 0.287 199 L C -0.292 176.542 176.870 -0.061 0.000 1.075 199 L CA -0.230 54.437 54.840 -0.288 0.000 0.839 199 L CB 0.107 41.730 42.059 -0.726 0.000 1.219 199 L HN 0.439 nan 8.230 nan 0.000 0.434 200 N N 5.409 124.077 118.700 -0.054 0.000 2.414 200 N HA 0.487 5.227 4.740 -0.000 0.000 0.256 200 N C -1.173 174.357 175.510 0.033 0.000 1.029 200 N CA -0.171 52.869 53.050 -0.017 0.000 0.948 200 N CB 0.270 38.724 38.487 -0.055 0.000 1.102 200 N HN 0.464 nan 8.380 nan 0.000 0.496 201 F N 1.158 121.000 119.950 -0.180 0.000 2.662 201 F HA 0.714 5.241 4.527 -0.000 0.000 0.312 201 F C -0.913 174.856 175.800 -0.053 0.000 1.113 201 F CA -1.264 56.639 58.000 -0.162 0.000 0.951 201 F CB 1.336 40.184 39.000 -0.252 0.000 1.344 201 F HN 0.406 nan 8.300 nan 0.000 0.462 202 R N 1.448 121.960 120.500 0.020 0.000 2.739 202 R HA 0.469 4.809 4.340 -0.000 0.000 0.271 202 R C -1.715 174.750 176.300 0.276 0.000 1.010 202 R CA -1.222 54.876 56.100 -0.005 0.000 0.897 202 R CB 1.976 32.248 30.300 -0.047 0.000 1.236 202 R HN 0.776 nan 8.270 nan 0.000 0.466 203 K N 2.050 122.585 120.400 0.225 0.000 2.350 203 K HA 0.097 4.417 4.320 -0.000 0.000 0.279 203 K C -0.586 176.012 176.600 -0.002 0.000 1.027 203 K CA -0.037 56.288 56.287 0.063 0.000 0.969 203 K CB 0.725 33.217 32.500 -0.012 0.000 0.954 203 K HN 0.475 nan 8.250 nan 0.000 0.474 204 K N 1.249 121.618 120.400 -0.052 0.000 2.382 204 K HA 0.076 4.396 4.320 -0.000 0.000 0.275 204 K C 0.531 177.110 176.600 -0.034 0.000 1.009 204 K CA -0.245 56.029 56.287 -0.022 0.000 0.970 204 K CB 0.831 33.320 32.500 -0.018 0.000 0.934 204 K HN 0.715 nan 8.250 nan 0.000 0.479 205 G N 0.000 108.790 108.800 -0.016 0.000 5.446 205 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 205 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 205 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 205 G HN 0.000 nan 8.290 nan 0.000 0.925