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_F 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 0.000 176.079 176.094 -0.024 0.000 1.182 -1 V CA 0.000 62.318 62.300 0.029 0.000 1.235 -1 V CB 0.000 31.845 31.823 0.036 0.000 1.184 0 E N 2.753 122.925 120.200 -0.046 0.000 2.005 0 E HA 0.057 4.407 4.350 0.000 0.000 0.191 0 E C -0.241 176.170 176.600 -0.315 0.000 0.987 0 E CA 1.316 57.566 56.400 -0.250 0.000 0.814 0 E CB 0.193 29.676 29.700 -0.362 0.000 0.772 0 E HN 0.566 nan 8.360 nan 0.000 0.453 1 F N 2.146 122.132 119.950 0.060 0.000 2.385 1 F HA 0.157 4.684 4.527 0.000 0.000 0.360 1 F C 0.186 175.972 175.800 -0.022 0.000 1.122 1 F CA -1.312 56.688 58.000 0.000 0.000 1.090 1 F CB 0.780 39.758 39.000 -0.037 0.000 1.150 1 F HN 0.002 nan 8.300 nan 0.000 0.472 2 D N 1.736 122.212 120.400 0.127 0.000 2.411 2 D HA 0.195 4.835 4.640 0.000 0.000 0.251 2 D C 1.110 177.410 176.300 -0.000 0.000 1.201 2 D CA -0.558 53.475 54.000 0.055 0.000 0.996 2 D CB 0.632 41.447 40.800 0.026 0.000 1.101 2 D HN 0.445 nan 8.370 nan 0.000 0.504 3 R N -0.258 120.227 120.500 -0.024 0.000 2.105 3 R HA -0.123 4.217 4.340 0.000 0.000 0.239 3 R C 2.106 178.356 176.300 -0.083 0.000 1.135 3 R CA 1.622 57.677 56.100 -0.074 0.000 0.967 3 R CB -0.582 29.692 30.300 -0.042 0.000 0.861 3 R HN 0.604 nan 8.270 nan 0.000 0.442 4 A N 1.400 124.194 122.820 -0.044 0.000 1.933 4 A HA -0.202 4.118 4.320 0.000 0.000 0.218 4 A C 1.490 179.063 177.584 -0.020 0.000 1.175 4 A CA 1.835 53.852 52.037 -0.033 0.000 0.628 4 A CB -0.315 18.665 19.000 -0.033 0.000 0.814 4 A HN 0.180 nan 8.150 nan 0.000 0.444 5 D N -0.083 120.306 120.400 -0.020 0.000 2.117 5 D HA -0.071 4.569 4.640 0.000 0.000 0.198 5 D C 1.867 178.103 176.300 -0.106 0.000 0.982 5 D CA 1.042 55.049 54.000 0.011 0.000 0.828 5 D CB -0.321 40.550 40.800 0.119 0.000 0.967 5 D HN 0.530 nan 8.370 nan 0.000 0.464 6 I N 0.416 120.824 120.570 -0.269 0.000 2.202 6 I HA -0.221 3.950 4.170 0.000 0.000 0.242 6 I C 2.362 178.255 176.117 -0.373 0.000 1.091 6 I CA 0.693 61.658 61.300 -0.558 0.000 1.368 6 I CB -0.108 37.341 38.000 -0.917 0.000 1.058 6 I HN -0.059 nan 8.210 nan 0.000 0.410 7 L N -0.681 120.406 121.223 -0.225 0.000 2.093 7 L HA -0.247 4.094 4.340 0.000 0.000 0.208 7 L C 2.630 179.466 176.870 -0.055 0.000 1.085 7 L CA 1.361 56.124 54.840 -0.129 0.000 0.755 7 L CB -0.680 41.331 42.059 -0.081 0.000 0.904 7 L HN 0.234 nan 8.230 nan 0.000 0.435 8 Y N 1.187 121.408 120.300 -0.132 0.000 2.128 8 Y HA -0.287 4.263 4.550 0.000 0.000 0.284 8 Y C 2.476 178.314 175.900 -0.104 0.000 1.154 8 Y CA 1.819 59.861 58.100 -0.097 0.000 1.149 8 Y CB -0.235 38.179 38.460 -0.078 0.000 0.976 8 Y HN 0.229 nan 8.280 nan 0.000 0.505 9 N N 0.536 119.149 118.700 -0.146 0.000 2.120 9 N HA -0.179 4.562 4.740 0.000 0.000 0.188 9 N C 2.010 177.393 175.510 -0.211 0.000 1.024 9 N CA 1.917 54.830 53.050 -0.228 0.000 0.852 9 N CB -0.525 37.839 38.487 -0.204 0.000 1.003 9 N HN 0.455 nan 8.380 nan 0.000 0.424 10 I N 0.899 121.365 120.570 -0.173 0.000 2.179 10 I HA -0.233 3.937 4.170 0.000 0.000 0.242 10 I C 2.667 178.718 176.117 -0.112 0.000 1.088 10 I CA 0.956 62.191 61.300 -0.110 0.000 1.357 10 I CB -0.185 37.764 38.000 -0.085 0.000 1.051 10 I HN 0.106 nan 8.210 nan 0.000 0.409 11 R N 0.579 120.997 120.500 -0.138 0.000 2.091 11 R HA -0.196 4.145 4.340 0.000 0.000 0.238 11 R C 2.225 178.423 176.300 -0.171 0.000 1.136 11 R CA 1.451 57.474 56.100 -0.128 0.000 0.959 11 R CB -0.079 30.154 30.300 -0.112 0.000 0.856 11 R HN 0.414 nan 8.270 nan 0.000 0.437 12 Q N -0.956 118.669 119.800 -0.291 0.000 2.230 12 Q HA -0.058 4.282 4.340 0.000 0.000 0.202 12 Q C 1.578 177.477 176.000 -0.169 0.000 0.963 12 Q CA 1.853 57.480 55.803 -0.293 0.000 0.866 12 Q CB 0.386 28.814 28.738 -0.517 0.000 0.931 12 Q HN 0.532 nan 8.270 nan 0.000 0.452 13 T N -4.919 109.555 114.554 -0.133 0.000 3.016 13 T HA 0.164 4.514 4.350 0.000 0.000 0.271 13 T C 0.715 175.393 174.700 -0.036 0.000 0.968 13 T CA -0.080 61.974 62.100 -0.077 0.000 0.891 13 T CB 0.316 69.140 68.868 -0.073 0.000 1.149 13 T HN -0.013 nan 8.240 nan 0.000 0.524 14 S N 1.547 117.230 115.700 -0.029 0.000 2.531 14 S HA 0.418 4.888 4.470 0.000 0.000 0.279 14 S C -0.141 174.475 174.600 0.026 0.000 1.305 14 S CA -0.600 57.610 58.200 0.016 0.000 1.058 14 S CB 0.176 63.395 63.200 0.033 0.000 0.899 14 S HN 0.453 nan 8.310 nan 0.000 0.493 15 R N 5.064 125.594 120.500 0.050 0.000 2.332 15 R HA 0.308 4.648 4.340 0.000 0.000 0.306 15 R C -2.008 174.362 176.300 0.118 0.000 1.117 15 R CA -1.850 54.284 56.100 0.056 0.000 1.108 15 R CB 1.022 31.342 30.300 0.033 0.000 1.126 15 R HN 0.479 nan 8.270 nan 0.000 0.548 16 P HA -0.148 nan 4.420 nan 0.000 0.226 16 P C 0.112 177.562 177.300 0.250 0.000 1.153 16 P CA 0.998 64.205 63.100 0.178 0.000 0.777 16 P CB 0.277 32.027 31.700 0.082 0.000 0.794 17 D N -1.178 119.338 120.400 0.193 0.000 2.347 17 D HA -0.010 4.631 4.640 0.000 0.000 0.213 17 D C 0.238 176.686 176.300 0.246 0.000 0.985 17 D CA 0.364 54.488 54.000 0.207 0.000 0.879 17 D CB -0.022 40.846 40.800 0.113 0.000 0.919 17 D HN 0.042 nan 8.370 nan 0.000 0.526 18 V N 2.440 122.458 119.914 0.174 0.000 2.328 18 V HA 0.194 4.314 4.120 0.000 0.000 0.278 18 V C 0.482 176.331 176.094 -0.407 0.000 1.021 18 V CA -1.056 61.226 62.300 -0.030 0.000 0.838 18 V CB 1.633 33.432 31.823 -0.040 0.000 0.999 18 V HN 0.098 nan 8.190 nan 0.000 0.447 19 I N 8.355 128.545 120.570 -0.633 0.000 2.668 19 I HA 0.157 4.327 4.170 0.000 0.000 0.285 19 I C -1.498 174.114 176.117 -0.842 0.000 1.168 19 I CA -1.162 59.344 61.300 -1.323 0.000 1.424 19 I CB 1.309 38.794 38.000 -0.859 0.000 1.377 19 I HN 0.483 nan 8.210 nan 0.000 0.560 20 P HA 0.105 nan 4.420 nan 0.000 0.220 20 P C -0.594 176.525 177.300 -0.302 0.000 1.806 20 P CA -0.371 62.488 63.100 -0.401 0.000 0.976 20 P CB -0.849 30.712 31.700 -0.233 0.000 1.952 21 T N -0.525 113.856 114.554 -0.288 0.000 2.916 21 T HA 0.156 4.506 4.350 0.000 0.000 0.303 21 T C 0.090 174.719 174.700 -0.118 0.000 1.025 21 T CA -0.449 61.535 62.100 -0.193 0.000 1.142 21 T CB 1.062 69.827 68.868 -0.172 0.000 0.947 21 T HN 0.328 nan 8.240 nan 0.000 0.544 22 Q N 2.856 122.606 119.800 -0.083 0.000 2.316 22 Q HA 0.252 4.592 4.340 0.000 0.000 0.264 22 Q C 0.597 176.572 176.000 -0.041 0.000 0.987 22 Q CA -1.102 54.670 55.803 -0.052 0.000 0.852 22 Q CB 0.813 29.529 28.738 -0.036 0.000 1.287 22 Q HN 0.812 nan 8.270 nan 0.000 0.448 23 R N 2.610 123.091 120.500 -0.032 0.000 3.238 23 R HA -0.295 4.045 4.340 0.000 0.000 0.235 23 R C -0.889 175.397 176.300 -0.022 0.000 0.921 23 R CA 1.326 57.412 56.100 -0.024 0.000 0.625 23 R CB -2.078 28.212 30.300 -0.017 0.000 1.028 23 R HN 1.020 nan 8.270 nan 0.000 0.478 24 D N -1.181 119.201 120.400 -0.030 0.000 3.041 24 D HA -0.161 4.479 4.640 0.000 0.000 0.220 24 D C -0.400 175.888 176.300 -0.021 0.000 1.157 24 D CA 1.668 55.653 54.000 -0.025 0.000 0.876 24 D CB -0.124 40.669 40.800 -0.013 0.000 1.107 24 D HN 0.703 nan 8.370 nan 0.000 0.422 25 R N 0.441 120.924 120.500 -0.027 0.000 2.500 25 R HA 0.525 4.865 4.340 0.000 0.000 0.277 25 R C -2.132 174.146 176.300 -0.037 0.000 1.026 25 R CA -1.511 54.577 56.100 -0.021 0.000 1.058 25 R CB 0.475 30.765 30.300 -0.015 0.000 1.078 25 R HN 0.080 nan 8.270 nan 0.000 0.509 26 P HA 0.009 nan 4.420 nan 0.000 0.272 26 P C -0.288 176.986 177.300 -0.043 0.000 1.223 26 P CA -0.234 62.841 63.100 -0.041 0.000 0.784 26 P CB 0.546 32.241 31.700 -0.008 0.000 0.923 27 V N 1.921 121.788 119.914 -0.079 0.000 2.479 27 V HA 0.188 4.308 4.120 0.000 0.000 0.281 27 V C 1.093 177.216 176.094 0.048 0.000 1.031 27 V CA -0.146 62.132 62.300 -0.036 0.000 1.038 27 V CB -0.087 31.663 31.823 -0.120 0.000 0.981 27 V HN 0.681 nan 8.190 nan 0.000 0.478 28 A N 6.128 129.000 122.820 0.087 0.000 2.376 28 A HA 0.551 4.871 4.320 0.000 0.000 0.298 28 A C -0.224 177.470 177.584 0.183 0.000 1.271 28 A CA -0.276 51.827 52.037 0.110 0.000 0.926 28 A CB 0.002 19.055 19.000 0.088 0.000 1.141 28 A HN 0.673 nan 8.150 nan 0.000 0.539 29 V N 3.279 123.300 119.914 0.179 0.000 2.370 29 V HA 0.284 4.404 4.120 0.000 0.000 0.279 29 V C 0.529 176.733 176.094 0.184 0.000 1.029 29 V CA -0.277 62.163 62.300 0.234 0.000 0.870 29 V CB 1.356 33.286 31.823 0.179 0.000 0.984 29 V HN 0.829 nan 8.190 nan 0.000 0.451 30 S N 3.937 119.759 115.700 0.203 0.000 2.499 30 S HA 0.644 5.114 4.470 0.000 0.000 0.279 30 S C -0.279 174.410 174.600 0.148 0.000 1.219 30 S CA -0.461 57.827 58.200 0.147 0.000 1.062 30 S CB 1.461 64.737 63.200 0.126 0.000 0.978 30 S HN 0.495 nan 8.310 nan 0.000 0.489 31 V N 2.643 122.620 119.914 0.105 0.000 2.588 31 V HA 0.712 4.832 4.120 0.000 0.000 0.304 31 V C -0.259 175.868 176.094 0.056 0.000 1.042 31 V CA -0.538 61.814 62.300 0.087 0.000 0.877 31 V CB 1.934 33.796 31.823 0.065 0.000 0.996 31 V HN 0.776 nan 8.190 nan 0.000 0.425 32 S N 4.731 120.464 115.700 0.055 0.000 2.614 32 S HA 0.704 5.174 4.470 0.000 0.000 0.275 32 S C -1.151 173.454 174.600 0.008 0.000 1.161 32 S CA -0.535 57.684 58.200 0.031 0.000 0.969 32 S CB 0.954 64.192 63.200 0.063 0.000 1.059 32 S HN 0.590 nan 8.310 nan 0.000 0.482 33 L N 4.379 125.543 121.223 -0.098 0.000 2.289 33 L HA 0.615 4.955 4.340 0.000 0.000 0.285 33 L C -0.234 176.468 176.870 -0.280 0.000 1.049 33 L CA -0.852 53.832 54.840 -0.262 0.000 0.804 33 L CB 1.037 42.687 42.059 -0.681 0.000 1.195 33 L HN 0.394 nan 8.230 nan 0.000 0.428 34 K N 3.970 124.258 120.400 -0.186 0.000 2.425 34 K HA 0.426 4.746 4.320 0.000 0.000 0.259 34 K C -0.821 175.643 176.600 -0.226 0.000 0.978 34 K CA -0.430 55.797 56.287 -0.100 0.000 0.883 34 K CB 1.250 33.806 32.500 0.094 0.000 1.110 34 K HN 0.198 nan 8.250 nan 0.000 0.436 35 F N 3.253 123.226 119.950 0.040 0.000 2.456 35 F HA 0.125 4.653 4.527 0.000 0.000 0.358 35 F C 1.708 177.615 175.800 0.178 0.000 1.095 35 F CA -0.287 57.786 58.000 0.122 0.000 1.216 35 F CB 0.541 39.582 39.000 0.069 0.000 1.125 35 F HN 0.341 nan 8.300 nan 0.000 0.549 36 I N 1.042 121.762 120.570 0.250 0.000 3.718 36 I HA 0.126 4.296 4.170 0.000 0.000 0.297 36 I C 0.338 176.348 176.117 -0.178 0.000 1.220 36 I CA 0.657 61.946 61.300 -0.018 0.000 1.381 36 I CB -0.382 37.522 38.000 -0.161 0.000 1.238 36 I HN 0.482 nan 8.210 nan 0.000 0.448 37 N N 0.235 118.957 118.700 0.035 0.000 2.504 37 N HA 0.453 5.193 4.740 0.000 0.000 0.268 37 N C -1.506 174.129 175.510 0.209 0.000 1.184 37 N CA -0.325 52.664 53.050 -0.101 0.000 0.875 37 N CB 2.921 41.350 38.487 -0.097 0.000 1.630 37 N HN -0.151 nan 8.380 nan 0.000 0.486 38 I N 3.198 123.902 120.570 0.222 0.000 2.382 38 I HA 0.294 4.464 4.170 0.000 0.000 0.285 38 I C 1.123 177.325 176.117 0.141 0.000 1.007 38 I CA -0.315 61.032 61.300 0.078 0.000 1.142 38 I CB 1.667 39.572 38.000 -0.158 0.000 1.289 38 I HN 0.433 nan 8.210 nan 0.000 0.453 39 L N 4.291 125.570 121.223 0.094 0.000 2.316 39 L HA 0.341 4.681 4.340 0.000 0.000 0.207 39 L C 0.622 177.603 176.870 0.185 0.000 1.070 39 L CA 0.620 55.547 54.840 0.146 0.000 0.820 39 L CB 0.314 42.431 42.059 0.097 0.000 0.992 39 L HN 0.574 nan 8.230 nan 0.000 0.466 40 E N -0.326 119.941 120.200 0.112 0.000 2.347 40 E HA 0.458 4.809 4.350 0.000 0.000 0.285 40 E C -1.789 174.841 176.600 0.050 0.000 0.925 40 E CA -0.285 56.194 56.400 0.131 0.000 0.779 40 E CB 2.925 32.685 29.700 0.100 0.000 1.233 40 E HN -0.271 nan 8.360 nan 0.000 0.414 41 V N 3.762 123.740 119.914 0.107 0.000 2.789 41 V HA 0.508 4.628 4.120 0.000 0.000 0.311 41 V C -0.901 175.269 176.094 0.127 0.000 1.073 41 V CA -0.839 61.504 62.300 0.072 0.000 0.921 41 V CB 2.188 34.012 31.823 0.003 0.000 1.009 41 V HN 0.626 nan 8.190 nan 0.000 0.426 42 N N 2.721 121.480 118.700 0.099 0.000 2.549 42 N HA 0.259 4.999 4.740 0.000 0.000 0.281 42 N C 0.431 175.986 175.510 0.075 0.000 1.084 42 N CA -0.299 52.803 53.050 0.087 0.000 0.862 42 N CB 2.201 40.730 38.487 0.069 0.000 1.333 42 N HN 0.818 nan 8.380 nan 0.000 0.523 43 E N 3.197 123.439 120.200 0.071 0.000 2.274 43 E HA -0.029 4.321 4.350 0.000 0.000 0.194 43 E C 1.313 177.937 176.600 0.039 0.000 0.996 43 E CA 0.589 57.020 56.400 0.050 0.000 0.840 43 E CB 0.381 30.105 29.700 0.041 0.000 0.772 43 E HN 0.574 nan 8.360 nan 0.000 0.491 44 I N 0.679 121.274 120.570 0.041 0.000 2.277 44 I HA -0.165 4.005 4.170 0.000 0.000 0.243 44 I C 2.589 178.726 176.117 0.034 0.000 1.094 44 I CA 1.535 62.855 61.300 0.033 0.000 1.393 44 I CB -1.525 36.494 38.000 0.032 0.000 1.078 44 I HN 0.175 nan 8.210 nan 0.000 0.417 45 T N -2.528 112.050 114.554 0.040 0.000 3.081 45 T HA 0.075 4.425 4.350 0.000 0.000 0.250 45 T C 0.773 175.500 174.700 0.046 0.000 1.100 45 T CA -0.126 61.998 62.100 0.039 0.000 1.038 45 T CB -0.298 68.593 68.868 0.038 0.000 0.962 45 T HN 0.226 nan 8.240 nan 0.000 0.516 46 N N 2.181 120.911 118.700 0.051 0.000 2.727 46 N HA -0.126 4.615 4.740 0.000 0.000 0.251 46 N C -1.049 174.506 175.510 0.074 0.000 1.040 46 N CA 0.829 53.915 53.050 0.060 0.000 0.712 46 N CB -1.125 37.393 38.487 0.052 0.000 0.912 46 N HN 0.764 nan 8.380 nan 0.000 0.545 47 E N -0.563 119.682 120.200 0.076 0.000 2.272 47 E HA 0.611 4.961 4.350 0.000 0.000 0.269 47 E C -0.166 176.485 176.600 0.085 0.000 0.877 47 E CA -0.992 55.457 56.400 0.082 0.000 0.755 47 E CB 2.389 32.124 29.700 0.060 0.000 1.192 47 E HN 0.140 nan 8.360 nan 0.000 0.422 48 V N -0.847 119.130 119.914 0.105 0.000 2.823 48 V HA 0.618 4.738 4.120 0.000 0.000 0.312 48 V C -0.957 175.202 176.094 0.109 0.000 1.072 48 V CA -0.840 61.502 62.300 0.069 0.000 0.937 48 V CB 2.141 33.961 31.823 -0.004 0.000 1.013 48 V HN 0.603 nan 8.190 nan 0.000 0.430 49 D N 2.208 122.648 120.400 0.066 0.000 2.440 49 D HA 0.606 5.246 4.640 0.000 0.000 0.239 49 D C -1.066 175.304 176.300 0.116 0.000 1.084 49 D CA -0.026 54.029 54.000 0.093 0.000 0.843 49 D CB 1.734 42.570 40.800 0.060 0.000 1.097 49 D HN 0.791 nan 8.370 nan 0.000 0.531 50 V N 3.886 123.945 119.914 0.242 0.000 2.789 50 V HA 0.600 4.720 4.120 0.000 0.000 0.311 50 V C -1.267 175.056 176.094 0.380 0.000 1.073 50 V CA -0.520 61.966 62.300 0.310 0.000 0.921 50 V CB 2.184 34.241 31.823 0.389 0.000 1.009 50 V HN 0.263 nan 8.190 nan 0.000 0.426 51 V N 7.562 127.661 119.914 0.309 0.000 2.370 51 V HA 0.649 4.769 4.120 0.000 0.000 0.283 51 V C -0.429 175.826 176.094 0.267 0.000 1.023 51 V CA -0.322 62.088 62.300 0.184 0.000 0.857 51 V CB 0.919 32.792 31.823 0.085 0.000 0.985 51 V HN 0.854 nan 8.190 nan 0.000 0.443 52 F N 2.034 122.031 119.950 0.079 0.000 2.601 52 F HA 0.783 5.311 4.527 0.000 0.000 0.309 52 F C -1.359 174.499 175.800 0.096 0.000 1.089 52 F CA -1.485 56.477 58.000 -0.064 0.000 0.940 52 F CB 1.194 39.996 39.000 -0.330 0.000 1.273 52 F HN 0.305 nan 8.300 nan 0.000 0.450 53 W N 2.539 123.835 121.300 -0.006 0.000 2.311 53 W HA 0.382 5.043 4.660 0.000 0.000 0.310 53 W C -0.038 176.499 176.519 0.030 0.000 1.274 53 W CA -0.812 56.486 57.345 -0.078 0.000 1.215 53 W CB 0.934 30.339 29.460 -0.092 0.000 1.227 53 W HN 0.707 nan 8.180 nan 0.000 0.523 54 Q N 2.867 122.776 119.800 0.181 0.000 2.771 54 Q HA 0.066 4.406 4.340 0.000 0.000 0.239 54 Q C 0.123 176.153 176.000 0.050 0.000 1.231 54 Q CA -0.204 55.705 55.803 0.177 0.000 1.056 54 Q CB 0.359 29.203 28.738 0.177 0.000 1.284 54 Q HN 0.432 nan 8.270 nan 0.000 0.558 55 Q N 2.071 121.927 119.800 0.094 0.000 2.262 55 Q HA 0.090 4.430 4.340 0.000 0.000 0.272 55 Q C -1.098 174.962 176.000 0.101 0.000 1.076 55 Q CA 0.584 56.429 55.803 0.070 0.000 0.905 55 Q CB 0.579 29.384 28.738 0.111 0.000 1.182 55 Q HN 0.398 nan 8.270 nan 0.000 0.390 56 T N 3.526 118.160 114.554 0.133 0.000 2.840 56 T HA 0.446 4.796 4.350 0.000 0.000 0.287 56 T C -0.559 174.335 174.700 0.323 0.000 0.991 56 T CA -0.729 61.538 62.100 0.277 0.000 0.964 56 T CB 1.497 70.603 68.868 0.398 0.000 0.954 56 T HN 0.662 nan 8.240 nan 0.000 0.438 57 T N 0.378 115.124 114.554 0.320 0.000 2.907 57 T HA 0.876 5.226 4.350 0.000 0.000 0.292 57 T C -1.273 173.682 174.700 0.425 0.000 1.043 57 T CA -0.998 61.220 62.100 0.197 0.000 1.003 57 T CB 1.762 70.667 68.868 0.061 0.000 1.084 57 T HN 0.919 nan 8.240 nan 0.000 0.483 58 W N 0.002 121.368 121.300 0.109 0.000 2.982 58 W HA 0.716 5.376 4.660 0.000 0.000 0.344 58 W C -1.454 175.122 176.519 0.096 0.000 1.215 58 W CA -0.935 56.482 57.345 0.120 0.000 1.182 58 W CB 0.763 30.345 29.460 0.204 0.000 1.437 58 W HN 0.774 nan 8.180 nan 0.000 0.570 59 S N 1.291 117.139 115.700 0.247 0.000 2.489 59 S HA 0.452 4.922 4.470 0.000 0.000 0.291 59 S C -1.442 173.293 174.600 0.225 0.000 1.151 59 S CA -0.321 57.941 58.200 0.105 0.000 1.082 59 S CB 0.980 64.219 63.200 0.065 0.000 1.019 59 S HN 0.516 nan 8.310 nan 0.000 0.492 60 D N 3.056 123.534 120.400 0.130 0.000 2.389 60 D HA 0.309 4.949 4.640 0.000 0.000 0.256 60 D C 0.752 177.088 176.300 0.060 0.000 1.239 60 D CA -0.464 53.625 54.000 0.148 0.000 0.925 60 D CB 0.697 41.670 40.800 0.288 0.000 1.145 60 D HN 0.599 nan 8.370 nan 0.000 0.542 61 R N 0.838 121.353 120.500 0.026 0.000 2.316 61 R HA -0.027 4.313 4.340 0.000 0.000 0.202 61 R C 1.546 177.855 176.300 0.015 0.000 1.029 61 R CA 1.023 57.126 56.100 0.005 0.000 1.018 61 R CB -0.082 30.212 30.300 -0.010 0.000 0.888 61 R HN 0.435 nan 8.270 nan 0.000 0.471 62 T N -1.920 112.649 114.554 0.025 0.000 3.072 62 T HA 0.045 4.395 4.350 0.000 0.000 0.266 62 T C 1.744 176.476 174.700 0.053 0.000 1.127 62 T CA 0.509 62.626 62.100 0.028 0.000 1.107 62 T CB -0.011 68.867 68.868 0.016 0.000 0.910 62 T HN 0.155 nan 8.240 nan 0.000 0.513 63 L N 0.492 121.762 121.223 0.078 0.000 2.529 63 L HA 0.436 4.776 4.340 0.000 0.000 0.223 63 L C 1.756 178.751 176.870 0.208 0.000 1.113 63 L CA -0.291 54.627 54.840 0.130 0.000 0.861 63 L CB -0.498 41.644 42.059 0.138 0.000 1.012 63 L HN 0.297 nan 8.230 nan 0.000 0.461 64 A N 0.635 123.517 122.820 0.104 0.000 2.483 64 A HA 0.226 4.546 4.320 0.000 0.000 0.238 64 A C -0.774 176.914 177.584 0.172 0.000 1.070 64 A CA 0.005 52.060 52.037 0.030 0.000 0.770 64 A CB -0.137 18.828 19.000 -0.059 0.000 1.008 64 A HN 0.404 nan 8.150 nan 0.000 0.497 65 W N 1.275 122.550 121.300 -0.042 0.000 3.062 65 W HA 0.559 5.219 4.660 0.000 0.000 0.336 65 W C -0.649 175.895 176.519 0.041 0.000 1.224 65 W CA -1.141 56.174 57.345 -0.049 0.000 1.159 65 W CB 0.978 30.349 29.460 -0.149 0.000 1.454 65 W HN 0.516 nan 8.180 nan 0.000 0.569 66 N N 1.617 120.507 118.700 0.317 0.000 2.399 66 N HA 0.056 4.797 4.740 0.000 0.000 0.259 66 N C 0.325 176.051 175.510 0.361 0.000 1.160 66 N CA 0.593 53.798 53.050 0.259 0.000 0.946 66 N CB 0.940 39.630 38.487 0.338 0.000 1.156 66 N HN 0.571 nan 8.380 nan 0.000 0.489 67 S N 0.868 116.613 115.700 0.075 0.000 2.561 67 S HA 0.009 4.479 4.470 0.000 0.000 0.245 67 S C 1.515 176.141 174.600 0.042 0.000 1.001 67 S CA -0.154 58.130 58.200 0.141 0.000 1.002 67 S CB -0.298 62.882 63.200 -0.032 0.000 0.805 67 S HN 0.464 nan 8.310 nan 0.000 0.458 68 S N 1.498 117.191 115.700 -0.012 0.000 2.399 68 S HA -0.131 4.339 4.470 0.000 0.000 0.231 68 S C 0.952 175.272 174.600 -0.466 0.000 1.022 68 S CA 0.708 58.771 58.200 -0.229 0.000 0.983 68 S CB -0.717 62.342 63.200 -0.235 0.000 0.803 68 S HN 0.794 nan 8.310 nan 0.000 0.480 69 H N 0.346 119.453 119.070 0.061 0.000 2.637 69 H HA 0.561 5.117 4.556 0.000 0.000 0.245 69 H C -0.593 174.778 175.328 0.072 0.000 1.190 69 H CA -0.239 55.833 56.048 0.039 0.000 0.934 69 H CB 0.440 30.197 29.762 -0.009 0.000 1.950 69 H HN 0.282 nan 8.280 nan 0.000 0.614 70 S N 1.065 116.892 115.700 0.211 0.000 2.588 70 S HA 0.405 4.875 4.470 0.000 0.000 0.275 70 S C -2.666 172.100 174.600 0.276 0.000 1.130 70 S CA -1.250 57.114 58.200 0.273 0.000 0.855 70 S CB 2.652 66.123 63.200 0.451 0.000 1.116 70 S HN -0.002 nan 8.310 nan 0.000 0.472 71 P HA 0.075 nan 4.420 nan 0.000 0.265 71 P C -0.079 177.482 177.300 0.435 0.000 1.187 71 P CA 0.195 63.446 63.100 0.251 0.000 0.766 71 P CB 0.302 32.111 31.700 0.182 0.000 0.820 72 D N 1.586 122.159 120.400 0.289 0.000 2.363 72 D HA 0.012 4.653 4.640 0.000 0.000 0.214 72 D C -0.108 176.328 176.300 0.227 0.000 1.093 72 D CA 0.340 54.457 54.000 0.194 0.000 0.837 72 D CB 0.403 41.202 40.800 -0.002 0.000 0.948 72 D HN 0.403 nan 8.370 nan 0.000 0.507 73 Q N -0.090 119.933 119.800 0.372 0.000 2.353 73 Q HA 0.502 4.842 4.340 0.000 0.000 0.275 73 Q C -1.304 174.848 176.000 0.253 0.000 1.029 73 Q CA -0.994 54.989 55.803 0.300 0.000 0.848 73 Q CB 3.258 32.070 28.738 0.124 0.000 1.390 73 Q HN 0.096 nan 8.270 nan 0.000 0.401 74 V N -1.918 118.121 119.914 0.208 0.000 3.114 74 V HA 0.747 4.867 4.120 0.000 0.000 0.308 74 V C -0.686 175.433 176.094 0.041 0.000 1.168 74 V CA -0.813 61.526 62.300 0.066 0.000 1.015 74 V CB 2.182 33.977 31.823 -0.047 0.000 1.050 74 V HN 0.675 nan 8.190 nan 0.000 0.433 75 S N 1.271 116.975 115.700 0.007 0.000 2.480 75 S HA 0.818 5.288 4.470 0.000 0.000 0.286 75 S C -0.425 174.165 174.600 -0.016 0.000 1.180 75 S CA -0.524 57.674 58.200 -0.003 0.000 1.075 75 S CB 1.370 64.565 63.200 -0.009 0.000 0.996 75 S HN 0.852 nan 8.310 nan 0.000 0.487 76 V N 4.782 124.684 119.914 -0.019 0.000 2.638 76 V HA 0.401 4.521 4.120 0.000 0.000 0.306 76 V C -2.556 173.514 176.094 -0.041 0.000 1.052 76 V CA -2.350 59.933 62.300 -0.028 0.000 0.885 76 V CB 1.826 33.636 31.823 -0.020 0.000 0.999 76 V HN 0.594 nan 8.190 nan 0.000 0.424 77 P HA 0.149 nan 4.420 nan 0.000 0.265 77 P C 1.197 178.447 177.300 -0.083 0.000 1.193 77 P CA 0.030 63.097 63.100 -0.055 0.000 0.765 77 P CB 0.415 32.090 31.700 -0.041 0.000 0.823 78 I N 1.091 121.573 120.570 -0.146 0.000 2.567 78 I HA -0.215 3.955 4.170 0.000 0.000 0.257 78 I C 1.651 177.695 176.117 -0.121 0.000 1.184 78 I CA 1.795 62.972 61.300 -0.205 0.000 1.451 78 I CB -0.798 36.934 38.000 -0.447 0.000 1.089 78 I HN 0.248 nan 8.210 nan 0.000 0.441 79 S N 0.377 116.025 115.700 -0.086 0.000 2.469 79 S HA -0.064 4.407 4.470 0.000 0.000 0.238 79 S C 1.749 176.330 174.600 -0.032 0.000 0.998 79 S CA 1.220 59.387 58.200 -0.055 0.000 0.957 79 S CB -0.560 62.614 63.200 -0.043 0.000 0.764 79 S HN 0.542 nan 8.310 nan 0.000 0.514 80 S N 0.664 116.347 115.700 -0.028 0.000 2.556 80 S HA 0.476 4.946 4.470 0.000 0.000 0.216 80 S C 0.110 174.725 174.600 0.024 0.000 0.970 80 S CA -0.368 57.826 58.200 -0.009 0.000 0.912 80 S CB -0.123 63.064 63.200 -0.021 0.000 0.790 80 S HN 0.438 nan 8.310 nan 0.000 0.504 81 L N -0.095 121.151 121.223 0.039 0.000 2.354 81 L HA 0.548 4.888 4.340 0.000 0.000 0.264 81 L C -0.775 176.190 176.870 0.158 0.000 1.008 81 L CA -1.025 53.891 54.840 0.127 0.000 0.819 81 L CB 1.323 43.473 42.059 0.150 0.000 1.339 81 L HN 0.301 nan 8.230 nan 0.000 0.420 82 W N 2.742 124.091 121.300 0.082 0.000 2.253 82 W HA 0.509 5.169 4.660 0.000 0.000 0.322 82 W C -1.106 175.428 176.519 0.025 0.000 1.342 82 W CA -0.092 57.271 57.345 0.030 0.000 1.218 82 W CB 0.768 30.238 29.460 0.017 0.000 1.205 82 W HN 0.096 nan 8.180 nan 0.000 0.551 83 V N 8.739 128.084 119.914 -0.948 0.000 2.680 83 V HA 0.420 4.540 4.120 0.000 0.000 0.309 83 V C -1.703 173.219 176.094 -1.954 0.000 1.052 83 V CA -2.277 59.304 62.300 -1.199 0.000 0.908 83 V CB 1.735 33.237 31.823 -0.535 0.000 1.001 83 V HN 0.498 nan 8.190 nan 0.000 0.431 84 P HA 0.090 nan 4.420 nan 0.000 0.268 84 P C -0.576 176.428 177.300 -0.495 0.000 1.205 84 P CA -0.001 62.427 63.100 -1.120 0.000 0.771 84 P CB 0.522 31.834 31.700 -0.646 0.000 0.858 85 D N 3.252 123.548 120.400 -0.174 0.000 2.994 85 D HA 0.080 4.720 4.640 0.000 0.000 0.240 85 D C 0.162 176.521 176.300 0.098 0.000 1.195 85 D CA -0.142 53.852 54.000 -0.010 0.000 0.957 85 D CB -0.678 40.189 40.800 0.111 0.000 1.105 85 D HN 0.264 nan 8.370 nan 0.000 0.477 86 L N 0.477 121.725 121.223 0.042 0.000 2.426 86 L HA 0.479 4.819 4.340 0.000 0.000 0.271 86 L C 0.517 177.460 176.870 0.123 0.000 1.169 86 L CA -0.396 54.507 54.840 0.106 0.000 0.836 86 L CB 0.965 43.064 42.059 0.067 0.000 1.112 86 L HN 0.295 nan 8.230 nan 0.000 0.465 87 A N 2.550 125.486 122.820 0.193 0.000 2.486 87 A HA 0.772 5.092 4.320 0.000 0.000 0.300 87 A C -0.624 177.080 177.584 0.200 0.000 1.048 87 A CA -0.562 51.572 52.037 0.162 0.000 0.696 87 A CB 1.592 20.660 19.000 0.113 0.000 1.278 87 A HN 0.730 nan 8.150 nan 0.000 0.405 88 A N 1.247 124.180 122.820 0.188 0.000 2.354 88 A HA 0.525 4.845 4.320 0.000 0.000 0.281 88 A C 0.247 178.034 177.584 0.338 0.000 1.174 88 A CA -0.312 51.860 52.037 0.226 0.000 0.828 88 A CB -0.297 18.965 19.000 0.436 0.000 1.099 88 A HN 0.807 nan 8.150 nan 0.000 0.516 89 Y N 2.068 122.502 120.300 0.222 0.000 2.274 89 Y HA -0.149 4.401 4.550 0.000 0.000 0.290 89 Y C 1.859 177.870 175.900 0.184 0.000 1.145 89 Y CA 1.778 60.014 58.100 0.228 0.000 1.203 89 Y CB -0.289 38.299 38.460 0.213 0.000 0.984 89 Y HN 0.840 nan 8.280 nan 0.000 0.533 90 N N -0.029 118.895 118.700 0.372 0.000 2.238 90 N HA 0.243 4.983 4.740 0.000 0.000 0.222 90 N C 0.086 175.775 175.510 0.300 0.000 1.133 90 N CA 0.247 53.474 53.050 0.296 0.000 0.854 90 N CB -0.225 38.422 38.487 0.267 0.000 1.041 90 N HN 0.021 nan 8.380 nan 0.000 0.510 91 A N 1.185 124.137 122.820 0.220 0.000 2.462 91 A HA 0.411 4.732 4.320 0.000 0.000 0.243 91 A C 1.129 178.653 177.584 -0.100 0.000 1.076 91 A CA -0.524 51.444 52.037 -0.116 0.000 0.773 91 A CB -0.073 18.822 19.000 -0.175 0.000 1.010 91 A HN 0.512 nan 8.150 nan 0.000 0.493 92 I N -0.103 120.362 120.570 -0.175 0.000 4.081 92 I HA 0.295 4.466 4.170 0.000 0.000 0.333 92 I C 0.346 176.391 176.117 -0.120 0.000 1.413 92 I CA 0.222 61.462 61.300 -0.100 0.000 1.110 92 I CB 0.014 37.987 38.000 -0.046 0.000 1.082 92 I HN 0.447 nan 8.210 nan 0.000 0.402 93 S N 0.074 115.667 115.700 -0.178 0.000 2.595 93 S HA 0.504 4.974 4.470 0.000 0.000 0.281 93 S C -0.552 173.958 174.600 -0.151 0.000 1.117 93 S CA -0.894 57.220 58.200 -0.143 0.000 0.873 93 S CB 2.072 65.192 63.200 -0.134 0.000 1.108 93 S HN 0.066 nan 8.310 nan 0.000 0.477 94 K N 2.118 122.449 120.400 -0.115 0.000 2.436 94 K HA 0.233 4.553 4.320 0.000 0.000 0.275 94 K C -2.366 174.175 176.600 -0.099 0.000 0.999 94 K CA -1.325 54.899 56.287 -0.106 0.000 0.980 94 K CB 0.138 32.586 32.500 -0.085 0.000 0.919 94 K HN 0.535 nan 8.250 nan 0.000 0.484 95 P HA 0.012 nan 4.420 nan 0.000 0.266 95 P C -0.628 176.628 177.300 -0.072 0.000 1.215 95 P CA 0.200 63.259 63.100 -0.069 0.000 0.763 95 P CB 0.366 32.046 31.700 -0.032 0.000 0.806 96 E N 3.268 123.419 120.200 -0.082 0.000 2.044 96 E HA 0.235 4.586 4.350 0.000 0.000 0.282 96 E C -0.784 175.765 176.600 -0.085 0.000 1.031 96 E CA -0.719 55.639 56.400 -0.070 0.000 0.824 96 E CB 0.569 30.233 29.700 -0.059 0.000 1.076 96 E HN 0.149 nan 8.360 nan 0.000 0.395 97 V N 7.127 127.001 119.914 -0.067 0.000 2.455 97 V HA 0.039 4.159 4.120 0.000 0.000 0.273 97 V C 1.199 177.259 176.094 -0.057 0.000 1.045 97 V CA 0.015 62.273 62.300 -0.070 0.000 0.976 97 V CB 1.042 32.847 31.823 -0.031 0.000 0.993 97 V HN 0.816 nan 8.190 nan 0.000 0.475 98 L N 3.845 125.027 121.223 -0.069 0.000 2.446 98 L HA 0.119 4.459 4.340 0.000 0.000 0.219 98 L C 1.126 177.969 176.870 -0.045 0.000 1.116 98 L CA 0.430 55.242 54.840 -0.048 0.000 0.844 98 L CB -0.116 41.921 42.059 -0.037 0.000 0.970 98 L HN 0.816 nan 8.230 nan 0.000 0.457 99 T N -3.271 111.248 114.554 -0.059 0.000 2.942 99 T HA 0.542 4.892 4.350 0.000 0.000 0.289 99 T C -2.567 172.114 174.700 -0.031 0.000 1.044 99 T CA -2.101 59.961 62.100 -0.064 0.000 1.023 99 T CB 1.250 70.043 68.868 -0.124 0.000 1.123 99 T HN -0.269 nan 8.240 nan 0.000 0.512 100 P HA 0.096 nan 4.420 nan 0.000 0.265 100 P C -0.222 177.100 177.300 0.036 0.000 1.187 100 P CA -0.057 63.040 63.100 -0.005 0.000 0.766 100 P CB 0.216 31.906 31.700 -0.017 0.000 0.820 101 Q N 2.240 122.066 119.800 0.043 0.000 3.247 101 Q HA 0.230 4.570 4.340 0.000 0.000 0.326 101 Q C -0.391 175.623 176.000 0.024 0.000 1.402 101 Q CA 0.036 55.888 55.803 0.081 0.000 0.994 101 Q CB -0.220 28.535 28.738 0.028 0.000 1.647 101 Q HN 0.443 nan 8.270 nan 0.000 0.523 102 L N 0.085 121.352 121.223 0.073 0.000 2.354 102 L HA 0.800 5.140 4.340 0.000 0.000 0.269 102 L C -0.336 176.578 176.870 0.073 0.000 1.005 102 L CA -0.961 53.889 54.840 0.017 0.000 0.819 102 L CB 1.815 43.879 42.059 0.007 0.000 1.311 102 L HN 0.193 nan 8.230 nan 0.000 0.423 103 A N 1.949 124.768 122.820 -0.001 0.000 2.350 103 A HA 0.838 5.158 4.320 0.000 0.000 0.318 103 A C -0.901 176.684 177.584 0.002 0.000 1.132 103 A CA -0.637 51.425 52.037 0.042 0.000 0.811 103 A CB 1.678 20.651 19.000 -0.045 0.000 1.313 103 A HN 0.673 nan 8.150 nan 0.000 0.454 104 R N 0.344 120.836 120.500 -0.013 0.000 2.255 104 R HA 0.578 4.918 4.340 0.000 0.000 0.326 104 R C -1.558 174.716 176.300 -0.043 0.000 0.986 104 R CA -0.065 56.023 56.100 -0.020 0.000 0.847 104 R CB 1.024 31.309 30.300 -0.025 0.000 1.111 104 R HN 0.447 nan 8.270 nan 0.000 0.452 105 V N 5.518 125.444 119.914 0.020 0.000 2.448 105 V HA 0.443 4.563 4.120 0.000 0.000 0.295 105 V C -0.354 175.815 176.094 0.125 0.000 1.025 105 V CA -0.857 61.471 62.300 0.048 0.000 0.859 105 V CB 1.855 33.757 31.823 0.131 0.000 0.988 105 V HN 0.509 nan 8.190 nan 0.000 0.431 106 V N 3.640 123.543 119.914 -0.018 0.000 2.617 106 V HA 0.245 4.365 4.120 0.000 0.000 0.298 106 V C 1.469 177.288 176.094 -0.459 0.000 1.048 106 V CA 0.294 62.513 62.300 -0.135 0.000 0.964 106 V CB 1.801 33.537 31.823 -0.145 0.000 1.004 106 V HN 1.057 nan 8.190 nan 0.000 0.466 107 S N 1.354 116.493 115.700 -0.934 0.000 2.493 107 S HA -0.185 4.285 4.470 0.000 0.000 0.243 107 S C 1.087 175.179 174.600 -0.846 0.000 0.991 107 S CA 1.378 58.512 58.200 -1.777 0.000 0.957 107 S CB -0.493 61.675 63.200 -1.720 0.000 0.756 107 S HN 0.969 nan 8.310 nan 0.000 0.521 108 D N -0.168 119.953 120.400 -0.465 0.000 2.339 108 D HA 0.276 4.916 4.640 0.000 0.000 0.217 108 D C 1.421 177.615 176.300 -0.178 0.000 1.050 108 D CA 0.579 54.419 54.000 -0.267 0.000 0.856 108 D CB -0.505 40.183 40.800 -0.188 0.000 0.922 108 D HN 0.581 nan 8.370 nan 0.000 0.518 109 G N -0.054 108.639 108.800 -0.179 0.000 2.194 109 G HA2 -0.281 3.679 3.960 0.000 0.000 0.236 109 G HA3 -0.281 3.679 3.960 0.000 0.000 0.236 109 G C 0.064 174.902 174.900 -0.103 0.000 0.987 109 G CA -0.032 45.018 45.100 -0.083 0.000 0.635 109 G HN 0.412 nan 8.290 nan 0.000 0.520 110 E N 0.489 120.607 120.200 -0.137 0.000 2.465 110 E HA 0.460 4.811 4.350 0.000 0.000 0.260 110 E C 0.299 176.751 176.600 -0.247 0.000 0.980 110 E CA 0.262 56.560 56.400 -0.171 0.000 0.927 110 E CB 0.994 30.614 29.700 -0.134 0.000 0.934 110 E HN 0.428 nan 8.360 nan 0.000 0.459 111 V N 4.968 124.608 119.914 -0.456 0.000 2.604 111 V HA 0.478 4.598 4.120 0.000 0.000 0.305 111 V C -0.878 174.853 176.094 -0.605 0.000 1.043 111 V CA -1.045 60.872 62.300 -0.638 0.000 0.888 111 V CB 1.615 32.726 31.823 -1.186 0.000 0.995 111 V HN 0.528 nan 8.190 nan 0.000 0.429 112 L N 4.827 125.837 121.223 -0.355 0.000 2.376 112 L HA 0.676 5.016 4.340 0.000 0.000 0.275 112 L C -1.673 175.183 176.870 -0.023 0.000 0.987 112 L CA -0.359 54.373 54.840 -0.181 0.000 0.828 112 L CB 1.598 43.601 42.059 -0.092 0.000 1.249 112 L HN 0.654 nan 8.230 nan 0.000 0.409 113 Y N 5.998 126.250 120.300 -0.079 0.000 2.338 113 Y HA 0.650 5.200 4.550 0.000 0.000 0.333 113 Y C -1.031 174.885 175.900 0.026 0.000 0.968 113 Y CA -1.350 56.759 58.100 0.015 0.000 1.123 113 Y CB 1.901 40.470 38.460 0.182 0.000 1.165 113 Y HN 0.748 nan 8.280 nan 0.000 0.452 114 M N 10.337 129.729 119.600 -0.347 0.000 2.389 114 M HA 0.365 4.845 4.480 0.000 0.000 0.206 114 M C -2.889 173.090 176.300 -0.535 0.000 0.976 114 M CA -1.757 53.303 55.300 -0.400 0.000 0.648 114 M CB 0.707 33.141 32.600 -0.277 0.000 1.474 114 M HN 0.372 nan 8.290 nan 0.000 0.398 115 P HA 0.103 nan 4.420 nan 0.000 0.271 115 P C -0.700 176.411 177.300 -0.314 0.000 1.218 115 P CA -0.014 62.796 63.100 -0.482 0.000 0.780 115 P CB 1.257 32.658 31.700 -0.498 0.000 0.901 116 S N 2.132 117.691 115.700 -0.235 0.000 2.452 116 S HA 0.485 4.955 4.470 0.000 0.000 0.284 116 S C -0.265 174.224 174.600 -0.185 0.000 1.171 116 S CA -0.648 57.500 58.200 -0.086 0.000 1.064 116 S CB -0.660 62.566 63.200 0.043 0.000 0.967 116 S HN 0.254 nan 8.310 nan 0.000 0.484 117 I N 4.695 125.040 120.570 -0.376 0.000 2.465 117 I HA 0.478 4.648 4.170 0.000 0.000 0.291 117 I C 0.183 176.031 176.117 -0.447 0.000 1.014 117 I CA -0.603 60.411 61.300 -0.477 0.000 1.093 117 I CB 1.786 39.368 38.000 -0.697 0.000 1.267 117 I HN 0.505 nan 8.210 nan 0.000 0.431 118 R N 5.961 126.339 120.500 -0.203 0.000 2.294 118 R HA 0.562 4.902 4.340 0.000 0.000 0.319 118 R C -1.041 175.233 176.300 -0.044 0.000 0.984 118 R CA -0.320 55.734 56.100 -0.078 0.000 0.861 118 R CB 1.230 31.512 30.300 -0.029 0.000 1.104 118 R HN 0.698 nan 8.270 nan 0.000 0.451 119 Q N 3.111 122.951 119.800 0.067 0.000 2.391 119 Q HA 0.341 4.681 4.340 0.000 0.000 0.279 119 Q C -1.395 174.509 176.000 -0.161 0.000 1.028 119 Q CA -0.876 54.888 55.803 -0.065 0.000 0.836 119 Q CB 2.051 30.756 28.738 -0.055 0.000 1.414 119 Q HN 0.584 nan 8.270 nan 0.000 0.397 120 R N 1.625 121.914 120.500 -0.350 0.000 2.474 120 R HA 0.588 4.928 4.340 0.000 0.000 0.295 120 R C -1.083 174.880 176.300 -0.561 0.000 0.980 120 R CA -0.238 55.704 56.100 -0.264 0.000 0.934 120 R CB 1.010 31.240 30.300 -0.117 0.000 1.101 120 R HN 0.333 nan 8.270 nan 0.000 0.469 121 F N -0.375 119.604 119.950 0.048 0.000 2.563 121 F HA 0.280 4.807 4.527 0.000 0.000 0.316 121 F C 0.383 176.205 175.800 0.036 0.000 1.076 121 F CA -0.841 57.185 58.000 0.043 0.000 0.921 121 F CB 2.296 41.317 39.000 0.035 0.000 1.209 121 F HN 0.319 nan 8.300 nan 0.000 0.462 122 S N 2.754 118.592 115.700 0.229 0.000 2.430 122 S HA 0.739 5.209 4.470 0.000 0.000 0.289 122 S C -0.621 174.073 174.600 0.158 0.000 1.143 122 S CA -0.284 58.009 58.200 0.154 0.000 1.067 122 S CB -0.375 62.891 63.200 0.111 0.000 0.964 122 S HN 0.876 nan 8.310 nan 0.000 0.485 123 c N 2.477 121.151 118.600 0.124 0.000 3.295 123 c HA 0.578 5.149 4.570 0.000 0.000 0.341 123 c C -0.801 173.333 174.090 0.074 0.000 1.418 123 c CA -1.058 55.326 56.329 0.092 0.000 1.240 123 c CB 0.440 42.994 42.510 0.073 0.000 1.562 123 c HN 0.639 nan 8.230 nan 0.000 0.457 124 D N 0.647 121.079 120.400 0.053 0.000 2.346 124 D HA 0.353 4.993 4.640 0.000 0.000 0.260 124 D C 0.792 177.112 176.300 0.033 0.000 1.252 124 D CA 0.236 54.256 54.000 0.034 0.000 0.895 124 D CB 1.093 41.901 40.800 0.013 0.000 1.097 124 D HN 0.472 nan 8.370 nan 0.000 0.489 125 V N 2.627 122.558 119.914 0.029 0.000 3.660 125 V HA -0.010 4.110 4.120 0.000 0.000 0.276 125 V C 0.976 177.038 176.094 -0.053 0.000 1.317 125 V CA 0.209 62.517 62.300 0.013 0.000 1.097 125 V CB -0.408 31.456 31.823 0.068 0.000 0.863 125 V HN 0.636 nan 8.190 nan 0.000 0.438 126 S N 1.399 117.075 115.700 -0.039 0.000 2.552 126 S HA 0.374 4.844 4.470 0.000 0.000 0.289 126 S C 1.336 175.883 174.600 -0.088 0.000 1.304 126 S CA 0.587 58.759 58.200 -0.047 0.000 1.063 126 S CB 0.665 63.849 63.200 -0.028 0.000 0.848 126 S HN 1.379 nan 8.310 nan 0.000 0.499 127 G N 1.313 110.065 108.800 -0.081 0.000 2.176 127 G HA2 -0.302 3.658 3.960 0.000 0.000 0.253 127 G HA3 -0.302 3.658 3.960 0.000 0.000 0.253 127 G C 0.619 175.431 174.900 -0.148 0.000 0.979 127 G CA 0.209 45.249 45.100 -0.099 0.000 0.641 127 G HN 1.452 nan 8.290 nan 0.000 0.530 128 V N 0.556 120.363 119.914 -0.179 0.000 2.469 128 V HA -0.053 4.067 4.120 0.000 0.000 0.251 128 V C 1.844 177.880 176.094 -0.097 0.000 1.064 128 V CA 3.040 65.191 62.300 -0.248 0.000 1.066 128 V CB -0.008 31.701 31.823 -0.189 0.000 0.667 128 V HN 0.429 nan 8.190 nan 0.000 0.461 129 D N -0.044 120.331 120.400 -0.041 0.000 2.460 129 D HA 0.145 4.785 4.640 0.000 0.000 0.229 129 D C 0.522 176.805 176.300 -0.030 0.000 1.170 129 D CA 0.562 54.554 54.000 -0.012 0.000 0.827 129 D CB -0.180 40.626 40.800 0.010 0.000 0.973 129 D HN 0.725 nan 8.370 nan 0.000 0.496 130 T N -4.220 110.303 114.554 -0.052 0.000 2.940 130 T HA 0.335 4.685 4.350 0.000 0.000 0.288 130 T C 1.159 175.827 174.700 -0.053 0.000 1.045 130 T CA -0.673 61.398 62.100 -0.048 0.000 1.018 130 T CB 1.758 70.596 68.868 -0.052 0.000 1.151 130 T HN -0.161 nan 8.240 nan 0.000 0.529 131 E N 0.290 120.464 120.200 -0.043 0.000 2.106 131 E HA -0.095 4.255 4.350 0.000 0.000 0.192 131 E C 2.115 178.684 176.600 -0.052 0.000 0.984 131 E CA 1.021 57.397 56.400 -0.041 0.000 0.806 131 E CB -0.120 29.562 29.700 -0.031 0.000 0.750 131 E HN 0.643 nan 8.360 nan 0.000 0.458 132 S N -0.468 115.197 115.700 -0.058 0.000 2.402 132 S HA 0.025 4.495 4.470 0.000 0.000 0.229 132 S C 0.915 175.456 174.600 -0.098 0.000 1.021 132 S CA 0.635 58.794 58.200 -0.067 0.000 0.974 132 S CB -0.065 63.098 63.200 -0.061 0.000 0.800 132 S HN 0.559 nan 8.310 nan 0.000 0.484 133 G N 0.681 109.406 108.800 -0.125 0.000 2.828 133 G HA2 0.098 4.058 3.960 0.000 0.000 0.463 133 G HA3 0.098 4.058 3.960 0.000 0.000 0.463 133 G C -0.296 174.444 174.900 -0.267 0.000 1.394 133 G CA -0.690 44.283 45.100 -0.213 0.000 0.862 133 G HN 0.830 nan 8.290 nan 0.000 0.540 134 A N -0.837 121.695 122.820 -0.480 0.000 2.279 134 A HA 0.870 5.190 4.320 0.000 0.000 0.303 134 A C 0.448 177.854 177.584 -0.297 0.000 1.108 134 A CA 0.629 52.406 52.037 -0.434 0.000 0.830 134 A CB 1.206 19.820 19.000 -0.643 0.000 1.106 134 A HN 1.589 nan 8.150 nan 0.000 0.493 135 T N 1.297 115.775 114.554 -0.127 0.000 2.912 135 T HA 0.327 4.678 4.350 0.000 0.000 0.326 135 T C -0.756 173.950 174.700 0.010 0.000 1.080 135 T CA -0.176 61.900 62.100 -0.040 0.000 1.000 135 T CB 0.297 69.137 68.868 -0.047 0.000 1.008 135 T HN 0.769 nan 8.240 nan 0.000 0.473 136 c N 5.686 124.327 118.600 0.068 0.000 2.285 136 c HA 0.569 5.139 4.570 0.000 0.000 0.335 136 c C 0.303 174.354 174.090 -0.065 0.000 1.267 136 c CA -0.776 55.571 56.329 0.030 0.000 1.762 136 c CB -0.843 41.705 42.510 0.064 0.000 2.365 136 c HN 0.830 nan 8.230 nan 0.000 0.527 137 R N 5.391 125.861 120.500 -0.051 0.000 2.294 137 R HA 0.644 4.984 4.340 0.000 0.000 0.319 137 R C -0.964 175.273 176.300 -0.105 0.000 0.984 137 R CA -0.253 55.807 56.100 -0.067 0.000 0.861 137 R CB 1.212 31.500 30.300 -0.020 0.000 1.104 137 R HN 0.701 nan 8.270 nan 0.000 0.451 138 I N 3.105 123.568 120.570 -0.179 0.000 2.389 138 I HA 0.265 4.435 4.170 0.000 0.000 0.288 138 I C -0.210 175.807 176.117 -0.167 0.000 0.999 138 I CA -0.592 60.550 61.300 -0.263 0.000 1.129 138 I CB 1.713 39.345 38.000 -0.613 0.000 1.288 138 I HN 0.303 nan 8.210 nan 0.000 0.444 139 K N 7.214 127.553 120.400 -0.102 0.000 2.240 139 K HA 0.633 4.953 4.320 0.000 0.000 0.271 139 K C -0.934 175.445 176.600 -0.369 0.000 1.018 139 K CA -0.434 55.739 56.287 -0.190 0.000 0.874 139 K CB 1.711 34.157 32.500 -0.091 0.000 1.098 139 K HN 0.466 nan 8.250 nan 0.000 0.458 140 I N 1.956 122.320 120.570 -0.343 0.000 2.406 140 I HA 0.440 4.610 4.170 0.000 0.000 0.290 140 I C 0.259 176.212 176.117 -0.273 0.000 0.999 140 I CA -0.406 60.725 61.300 -0.282 0.000 1.124 140 I CB 2.066 40.010 38.000 -0.094 0.000 1.289 140 I HN 0.691 nan 8.210 nan 0.000 0.441 141 G N 2.758 111.430 108.800 -0.213 0.000 2.684 141 G HA2 0.406 4.366 3.960 0.000 0.000 0.290 141 G HA3 0.406 4.366 3.960 0.000 0.000 0.290 141 G C -1.303 173.781 174.900 0.307 0.000 1.425 141 G CA -0.594 44.563 45.100 0.095 0.000 0.822 141 G HN 0.430 nan 8.290 nan 0.000 0.482 142 S N -0.204 115.693 115.700 0.328 0.000 2.537 142 S HA 0.010 4.480 4.470 0.000 0.000 0.286 142 S C 1.076 175.937 174.600 0.435 0.000 1.299 142 S CA -0.242 58.176 58.200 0.363 0.000 1.067 142 S CB 0.110 63.529 63.200 0.365 0.000 0.864 142 S HN 0.556 nan 8.310 nan 0.000 0.494 143 W N 3.783 125.181 121.300 0.162 0.000 2.418 143 W HA -0.105 4.555 4.660 0.000 0.000 0.292 143 W C 1.711 178.232 176.519 0.002 0.000 1.213 143 W CA 1.577 58.957 57.345 0.059 0.000 1.283 143 W CB -0.190 29.279 29.460 0.015 0.000 1.119 143 W HN 0.906 nan 8.180 nan 0.000 0.542 144 T N -4.159 110.464 114.554 0.115 0.000 3.058 144 T HA 0.174 4.524 4.350 0.000 0.000 0.278 144 T C -0.066 174.631 174.700 -0.004 0.000 0.974 144 T CA -0.160 61.923 62.100 -0.029 0.000 0.893 144 T CB -0.330 68.485 68.868 -0.088 0.000 1.138 144 T HN -0.098 nan 8.240 nan 0.000 0.529 145 H N 2.793 122.010 119.070 0.245 0.000 2.511 145 H HA 0.403 4.959 4.556 0.000 0.000 0.328 145 H C 0.139 175.476 175.328 0.016 0.000 1.044 145 H CA -0.624 55.460 56.048 0.060 0.000 1.212 145 H CB 1.075 30.869 29.762 0.054 0.000 1.428 145 H HN 0.625 nan 8.280 nan 0.000 0.483 146 H N -0.272 118.765 119.070 -0.055 0.000 2.408 146 H HA 0.092 4.649 4.556 0.000 0.000 0.352 146 H C 1.336 176.560 175.328 -0.173 0.000 1.607 146 H CA -0.127 55.614 56.048 -0.511 0.000 1.445 146 H CB 0.430 29.762 29.762 -0.718 0.000 1.664 146 H HN 0.421 nan 8.280 nan 0.000 0.605 147 S N -0.796 114.931 115.700 0.045 0.000 2.447 147 S HA -0.124 4.346 4.470 0.000 0.000 0.233 147 S C 1.625 176.276 174.600 0.086 0.000 1.006 147 S CA 0.716 58.951 58.200 0.059 0.000 0.957 147 S CB -0.327 62.890 63.200 0.028 0.000 0.773 147 S HN 0.639 nan 8.310 nan 0.000 0.507 148 R N 0.774 121.399 120.500 0.208 0.000 2.276 148 R HA 0.173 4.513 4.340 0.000 0.000 0.203 148 R C 1.711 178.017 176.300 0.011 0.000 1.017 148 R CA 1.072 57.249 56.100 0.127 0.000 1.010 148 R CB -0.032 30.395 30.300 0.211 0.000 0.900 148 R HN 0.640 nan 8.270 nan 0.000 0.469 149 E N -0.308 119.834 120.200 -0.095 0.000 2.306 149 E HA 0.213 4.563 4.350 0.000 0.000 0.201 149 E C 0.143 176.656 176.600 -0.146 0.000 0.874 149 E CA 0.308 56.607 56.400 -0.168 0.000 0.972 149 E CB 0.857 30.413 29.700 -0.239 0.000 0.957 149 E HN 0.063 nan 8.360 nan 0.000 0.492 150 I N 1.804 122.339 120.570 -0.058 0.000 2.478 150 I HA 0.164 4.334 4.170 0.000 0.000 0.287 150 I C -0.576 175.575 176.117 0.056 0.000 1.042 150 I CA -0.753 60.554 61.300 0.012 0.000 1.067 150 I CB 2.024 40.073 38.000 0.082 0.000 1.233 150 I HN -0.030 nan 8.210 nan 0.000 0.431 151 S N 5.774 121.508 115.700 0.057 0.000 2.525 151 S HA 0.752 5.222 4.470 0.000 0.000 0.290 151 S C -0.680 173.974 174.600 0.089 0.000 1.152 151 S CA -0.635 57.607 58.200 0.071 0.000 1.072 151 S CB 2.107 65.340 63.200 0.055 0.000 1.027 151 S HN 0.297 nan 8.310 nan 0.000 0.500 152 V N 2.709 122.678 119.914 0.092 0.000 2.444 152 V HA 0.494 4.614 4.120 0.000 0.000 0.294 152 V C -1.271 174.868 176.094 0.075 0.000 1.022 152 V CA -0.599 61.756 62.300 0.092 0.000 0.850 152 V CB 1.452 33.333 31.823 0.097 0.000 0.992 152 V HN 1.030 nan 8.190 nan 0.000 0.426 153 D N 6.228 126.673 120.400 0.075 0.000 2.738 153 D HA 0.539 5.179 4.640 0.000 0.000 0.237 153 D C -2.852 173.483 176.300 0.057 0.000 1.123 153 D CA -1.370 52.666 54.000 0.060 0.000 0.856 153 D CB 2.365 43.200 40.800 0.059 0.000 1.552 153 D HN 0.301 nan 8.370 nan 0.000 0.480 154 P HA 0.135 nan 4.420 nan 0.000 0.275 154 P C -0.370 176.956 177.300 0.044 0.000 1.228 154 P CA -0.302 62.821 63.100 0.039 0.000 0.786 154 P CB 0.849 32.565 31.700 0.026 0.000 0.927 155 T N 0.777 115.360 114.554 0.048 0.000 2.852 155 T HA 0.142 4.492 4.350 0.000 0.000 0.281 155 T C 1.597 176.323 174.700 0.043 0.000 0.993 155 T CA -0.241 61.890 62.100 0.052 0.000 0.933 155 T CB -0.456 68.449 68.868 0.063 0.000 1.187 155 T HN 0.363 nan 8.240 nan 0.000 0.559 156 T N 0.533 115.112 114.554 0.043 0.000 2.701 156 T HA -0.241 4.109 4.350 0.000 0.000 0.265 156 T C 0.862 175.583 174.700 0.034 0.000 1.032 156 T CA 1.989 64.111 62.100 0.037 0.000 1.158 156 T CB -0.677 68.214 68.868 0.038 0.000 0.854 156 T HN 0.839 nan 8.240 nan 0.000 0.463 157 E N 0.698 120.922 120.200 0.040 0.000 2.320 157 E HA -0.206 4.144 4.350 0.000 0.000 0.234 157 E C 0.902 177.517 176.600 0.025 0.000 1.183 157 E CA 0.399 56.819 56.400 0.034 0.000 0.713 157 E CB -0.898 28.818 29.700 0.026 0.000 1.226 157 E HN 0.744 nan 8.360 nan 0.000 0.382 158 N N -0.842 117.876 118.700 0.031 0.000 2.336 158 N HA -0.085 4.655 4.740 0.000 0.000 0.177 158 N C 0.728 176.244 175.510 0.010 0.000 1.018 158 N CA 0.972 54.034 53.050 0.021 0.000 0.878 158 N CB -0.197 38.306 38.487 0.028 0.000 0.997 158 N HN 0.233 nan 8.380 nan 0.000 0.433 159 S N 0.469 116.178 115.700 0.014 0.000 2.584 159 S HA 0.062 4.532 4.470 0.000 0.000 0.270 159 S C -0.049 174.521 174.600 -0.049 0.000 1.346 159 S CA -0.694 57.492 58.200 -0.024 0.000 1.018 159 S CB 0.662 63.842 63.200 -0.033 0.000 0.899 159 S HN 0.462 nan 8.310 nan 0.000 0.542 160 D N -0.148 120.201 120.400 -0.085 0.000 2.362 160 D HA 0.114 4.754 4.640 0.000 0.000 0.242 160 D C 0.493 176.732 176.300 -0.102 0.000 1.132 160 D CA -0.400 53.550 54.000 -0.083 0.000 0.907 160 D CB 0.470 41.218 40.800 -0.087 0.000 1.195 160 D HN 0.429 nan 8.370 nan 0.000 0.429 161 D N 1.398 121.756 120.400 -0.070 0.000 2.182 161 D HA -0.124 4.516 4.640 0.000 0.000 0.201 161 D C 1.003 177.260 176.300 -0.073 0.000 0.986 161 D CA 1.006 54.973 54.000 -0.055 0.000 0.847 161 D CB -0.071 40.697 40.800 -0.055 0.000 0.942 161 D HN 0.282 nan 8.370 nan 0.000 0.467 162 S N 0.055 115.700 115.700 -0.091 0.000 2.614 162 S HA 0.025 4.495 4.470 0.000 0.000 0.230 162 S C 1.386 175.933 174.600 -0.088 0.000 0.952 162 S CA -0.256 57.916 58.200 -0.047 0.000 0.949 162 S CB 0.628 63.809 63.200 -0.032 0.000 0.786 162 S HN 0.112 nan 8.310 nan 0.000 0.478 163 E N 1.167 121.204 120.200 -0.272 0.000 2.070 163 E HA -0.172 4.178 4.350 0.000 0.000 0.197 163 E C 0.362 176.678 176.600 -0.474 0.000 1.004 163 E CA 1.778 57.863 56.400 -0.524 0.000 0.805 163 E CB -0.040 29.054 29.700 -1.010 0.000 0.744 163 E HN 0.650 nan 8.360 nan 0.000 0.451 164 Y N -1.999 118.258 120.300 -0.070 0.000 2.531 164 Y HA 0.268 4.818 4.550 0.000 0.000 0.249 164 Y C -0.178 175.650 175.900 -0.120 0.000 1.168 164 Y CA -0.954 57.038 58.100 -0.180 0.000 1.226 164 Y CB -0.196 37.928 38.460 -0.559 0.000 1.177 164 Y HN -0.075 nan 8.280 nan 0.000 0.527 165 F N 1.401 121.314 119.950 -0.061 0.000 2.484 165 F HA 0.279 4.806 4.527 0.000 0.000 0.360 165 F C 1.012 176.797 175.800 -0.025 0.000 1.101 165 F CA -0.534 57.448 58.000 -0.030 0.000 1.251 165 F CB 0.721 39.712 39.000 -0.016 0.000 1.132 165 F HN -0.166 nan 8.300 nan 0.000 0.570 166 S N 4.830 120.089 115.700 -0.734 0.000 2.525 166 S HA -0.017 4.453 4.470 0.000 0.000 0.285 166 S C 1.124 175.508 174.600 -0.361 0.000 1.283 166 S CA -0.138 57.782 58.200 -0.465 0.000 1.072 166 S CB 0.318 63.276 63.200 -0.405 0.000 0.867 166 S HN 0.826 nan 8.310 nan 0.000 0.492 167 Q N 4.051 123.650 119.800 -0.335 0.000 2.437 167 Q HA -0.108 4.232 4.340 0.000 0.000 0.210 167 Q C 0.177 175.951 176.000 -0.377 0.000 0.972 167 Q CA 1.460 57.046 55.803 -0.362 0.000 0.903 167 Q CB -0.257 28.173 28.738 -0.512 0.000 0.967 167 Q HN 0.899 nan 8.270 nan 0.000 0.486 168 Y N 0.640 120.910 120.300 -0.050 0.000 2.458 168 Y HA 0.281 4.831 4.550 0.000 0.000 0.256 168 Y C 0.992 176.873 175.900 -0.033 0.000 1.159 168 Y CA -0.526 57.554 58.100 -0.034 0.000 1.261 168 Y CB 0.440 38.880 38.460 -0.035 0.000 1.119 168 Y HN 0.040 nan 8.280 nan 0.000 0.524 169 S N 0.654 116.379 115.700 0.042 0.000 2.568 169 S HA 0.027 4.497 4.470 0.000 0.000 0.282 169 S C 1.512 176.175 174.600 0.105 0.000 1.338 169 S CA -0.378 57.875 58.200 0.089 0.000 1.045 169 S CB 0.739 63.975 63.200 0.061 0.000 0.873 169 S HN 0.461 nan 8.310 nan 0.000 0.516 170 R N 1.483 122.000 120.500 0.028 0.000 2.237 170 R HA 0.054 4.394 4.340 0.000 0.000 0.219 170 R C -0.342 175.708 176.300 -0.418 0.000 1.080 170 R CA 0.838 56.773 56.100 -0.275 0.000 0.995 170 R CB -0.036 29.939 30.300 -0.543 0.000 0.875 170 R HN 0.545 nan 8.270 nan 0.000 0.462 171 F N 0.129 120.209 119.950 0.217 0.000 2.541 171 F HA 0.272 4.800 4.527 0.000 0.000 0.331 171 F C 0.225 176.199 175.800 0.290 0.000 1.057 171 F CA -1.169 56.988 58.000 0.262 0.000 0.975 171 F CB 1.205 40.409 39.000 0.341 0.000 1.246 171 F HN -0.093 nan 8.300 nan 0.000 0.484 172 E N 0.659 121.066 120.200 0.344 0.000 2.288 172 E HA 0.595 4.945 4.350 0.000 0.000 0.268 172 E C -1.488 175.075 176.600 -0.062 0.000 0.885 172 E CA -0.792 55.687 56.400 0.132 0.000 0.767 172 E CB 2.435 32.190 29.700 0.092 0.000 1.220 172 E HN 0.506 nan 8.360 nan 0.000 0.427 173 I N 3.263 123.632 120.570 -0.334 0.000 2.371 173 I HA 0.074 4.245 4.170 0.000 0.000 0.290 173 I C 0.798 176.818 176.117 -0.162 0.000 1.028 173 I CA -0.339 60.763 61.300 -0.331 0.000 1.345 173 I CB 0.832 38.501 38.000 -0.552 0.000 1.407 173 I HN 0.590 nan 8.210 nan 0.000 0.501 174 L N 4.048 125.207 121.223 -0.107 0.000 2.286 174 L HA 0.286 4.626 4.340 0.000 0.000 0.203 174 L C 0.303 177.126 176.870 -0.077 0.000 1.068 174 L CA 0.726 55.520 54.840 -0.077 0.000 0.811 174 L CB 0.046 42.068 42.059 -0.062 0.000 0.989 174 L HN 0.586 nan 8.230 nan 0.000 0.467 175 D N -1.420 118.929 120.400 -0.085 0.000 2.655 175 D HA 0.485 5.125 4.640 0.000 0.000 0.229 175 D C -1.541 174.711 176.300 -0.080 0.000 1.229 175 D CA -0.121 53.837 54.000 -0.070 0.000 0.807 175 D CB 3.327 44.096 40.800 -0.052 0.000 1.514 175 D HN -0.336 nan 8.370 nan 0.000 0.444 176 V N 1.511 121.395 119.914 -0.049 0.000 2.612 176 V HA 0.605 4.725 4.120 0.000 0.000 0.301 176 V C -0.075 176.019 176.094 -0.000 0.000 1.059 176 V CA -0.714 61.574 62.300 -0.019 0.000 0.886 176 V CB 1.693 33.546 31.823 0.051 0.000 1.007 176 V HN 0.727 nan 8.190 nan 0.000 0.426 177 T N 1.724 116.277 114.554 -0.002 0.000 2.907 177 T HA 0.773 5.123 4.350 0.000 0.000 0.292 177 T C -0.965 173.738 174.700 0.005 0.000 1.043 177 T CA -0.776 61.324 62.100 0.001 0.000 1.003 177 T CB 2.366 71.229 68.868 -0.008 0.000 1.084 177 T HN 0.586 nan 8.240 nan 0.000 0.483 178 Q N 1.767 121.571 119.800 0.007 0.000 2.275 178 Q HA 0.389 4.729 4.340 0.000 0.000 0.266 178 Q C -0.970 175.033 176.000 0.006 0.000 1.002 178 Q CA -0.864 54.941 55.803 0.004 0.000 0.761 178 Q CB 2.641 31.383 28.738 0.007 0.000 1.255 178 Q HN 0.848 nan 8.270 nan 0.000 0.446 179 K N 1.174 121.576 120.400 0.004 0.000 2.208 179 K HA 0.531 4.851 4.320 0.000 0.000 0.247 179 K C -0.830 175.778 176.600 0.014 0.000 0.953 179 K CA -0.990 55.303 56.287 0.010 0.000 0.837 179 K CB 2.403 34.908 32.500 0.009 0.000 1.131 179 K HN 0.209 nan 8.250 nan 0.000 0.431 180 K N 2.220 122.633 120.400 0.022 0.000 2.143 180 K HA 0.188 4.509 4.320 0.000 0.000 0.272 180 K C -1.034 175.588 176.600 0.036 0.000 1.001 180 K CA -0.442 55.864 56.287 0.031 0.000 0.915 180 K CB 0.740 33.261 32.500 0.035 0.000 1.047 180 K HN 0.734 nan 8.250 nan 0.000 0.458 181 N N 1.052 119.783 118.700 0.051 0.000 2.262 181 N HA 0.176 4.916 4.740 0.000 0.000 0.295 181 N C -1.599 173.959 175.510 0.080 0.000 1.161 181 N CA -0.599 52.488 53.050 0.060 0.000 0.767 181 N CB 2.080 40.612 38.487 0.075 0.000 1.499 181 N HN 0.490 nan 8.380 nan 0.000 0.476 182 S N 0.646 116.382 115.700 0.061 0.000 2.647 182 S HA 0.617 5.087 4.470 0.000 0.000 0.300 182 S C -1.310 173.304 174.600 0.023 0.000 1.129 182 S CA -0.512 57.727 58.200 0.065 0.000 1.029 182 S CB 0.447 63.672 63.200 0.041 0.000 1.007 182 S HN 0.239 nan 8.310 nan 0.000 0.484 183 V N 4.252 124.180 119.914 0.023 0.000 2.531 183 V HA 0.513 4.633 4.120 0.000 0.000 0.301 183 V C -0.088 175.865 176.094 -0.235 0.000 1.034 183 V CA -0.747 61.445 62.300 -0.179 0.000 0.865 183 V CB 1.929 33.535 31.823 -0.362 0.000 0.995 183 V HN 0.856 nan 8.190 nan 0.000 0.424 184 T N 4.784 119.191 114.554 -0.245 0.000 2.743 184 T HA 0.583 4.933 4.350 0.000 0.000 0.292 184 T C -0.618 173.919 174.700 -0.271 0.000 0.972 184 T CA 0.004 62.019 62.100 -0.141 0.000 0.967 184 T CB 0.142 68.976 68.868 -0.056 0.000 0.926 184 T HN 0.420 nan 8.240 nan 0.000 0.459 185 Y N 0.834 121.158 120.300 0.041 0.000 2.374 185 Y HA 0.299 4.849 4.550 0.000 0.000 0.322 185 Y C 1.977 177.863 175.900 -0.023 0.000 1.275 185 Y CA -0.587 57.496 58.100 -0.029 0.000 1.307 185 Y CB 0.927 39.314 38.460 -0.122 0.000 1.282 185 Y HN 0.546 nan 8.280 nan 0.000 0.509 186 S N 0.064 115.838 115.700 0.123 0.000 2.402 186 S HA -0.174 4.296 4.470 0.000 0.000 0.229 186 S C 1.983 176.609 174.600 0.044 0.000 1.021 186 S CA 1.341 59.575 58.200 0.057 0.000 0.974 186 S CB -0.575 62.648 63.200 0.037 0.000 0.800 186 S HN 0.933 nan 8.310 nan 0.000 0.484 187 C N 0.489 119.811 119.300 0.036 0.000 2.409 187 C HA 0.203 4.664 4.460 0.000 0.000 0.288 187 C C 0.882 175.875 174.990 0.005 0.000 1.395 187 C CA -1.297 57.714 59.018 -0.012 0.000 1.792 187 C CB -2.195 25.489 27.740 -0.093 0.000 1.847 187 C HN 0.548 nan 8.230 nan 0.000 0.534 188 C N -0.967 118.367 119.300 0.056 0.000 2.891 188 C HA 0.455 4.915 4.460 0.000 0.000 0.342 188 C C -1.704 173.353 174.990 0.112 0.000 1.126 188 C CA -0.583 58.495 59.018 0.099 0.000 1.322 188 C CB 1.215 29.054 27.740 0.166 0.000 1.763 188 C HN 0.134 nan 8.230 nan 0.000 0.491 189 P HA 0.013 nan 4.420 nan 0.000 0.222 189 P C 0.363 177.648 177.300 -0.025 0.000 1.153 189 P CA 1.275 64.380 63.100 0.009 0.000 0.798 189 P CB 0.353 32.039 31.700 -0.023 0.000 0.796 190 E N -0.268 119.908 120.200 -0.040 0.000 2.280 190 E HA 0.504 4.854 4.350 0.000 0.000 0.261 190 E C -0.115 176.418 176.600 -0.112 0.000 1.088 190 E CA -0.832 55.448 56.400 -0.200 0.000 0.915 190 E CB 0.962 30.351 29.700 -0.519 0.000 1.141 190 E HN -0.098 nan 8.360 nan 0.000 0.433 191 A N 1.222 123.936 122.820 -0.177 0.000 2.309 191 A HA 0.482 4.802 4.320 0.000 0.000 0.298 191 A C -1.216 176.262 177.584 -0.177 0.000 1.165 191 A CA -0.338 51.657 52.037 -0.070 0.000 0.821 191 A CB 0.076 19.051 19.000 -0.041 0.000 1.102 191 A HN 0.487 nan 8.150 nan 0.000 0.500 192 Y N 1.024 121.423 120.300 0.165 0.000 2.335 192 Y HA 0.351 4.901 4.550 0.000 0.000 0.338 192 Y C 0.576 176.613 175.900 0.228 0.000 0.977 192 Y CA -0.330 57.913 58.100 0.239 0.000 1.114 192 Y CB 1.552 40.206 38.460 0.324 0.000 1.182 192 Y HN 0.682 nan 8.280 nan 0.000 0.463 193 E N 2.708 123.088 120.200 0.300 0.000 2.301 193 E HA 0.281 4.631 4.350 0.000 0.000 0.275 193 E C -1.201 175.543 176.600 0.241 0.000 1.030 193 E CA -0.534 55.997 56.400 0.218 0.000 0.852 193 E CB 1.128 30.912 29.700 0.140 0.000 1.060 193 E HN 0.698 nan 8.360 nan 0.000 0.401 194 D N -0.847 119.653 120.400 0.167 0.000 2.570 194 D HA 0.398 5.038 4.640 0.000 0.000 0.244 194 D C -1.285 175.030 176.300 0.025 0.000 1.178 194 D CA -0.773 53.266 54.000 0.065 0.000 0.881 194 D CB 1.109 41.894 40.800 -0.024 0.000 1.453 194 D HN 0.102 nan 8.370 nan 0.000 0.447 195 V N 0.359 120.257 119.914 -0.026 0.000 2.435 195 V HA 0.363 4.483 4.120 0.000 0.000 0.290 195 V C -0.228 175.832 176.094 -0.057 0.000 1.030 195 V CA -0.683 61.604 62.300 -0.022 0.000 0.881 195 V CB 1.308 33.123 31.823 -0.014 0.000 0.983 195 V HN 0.646 nan 8.190 nan 0.000 0.445 196 E N 3.820 124.002 120.200 -0.032 0.000 2.109 196 E HA 0.465 4.815 4.350 0.000 0.000 0.278 196 E C -1.364 175.212 176.600 -0.039 0.000 0.954 196 E CA -0.474 55.903 56.400 -0.038 0.000 0.779 196 E CB 1.625 31.321 29.700 -0.007 0.000 1.093 196 E HN 0.510 nan 8.360 nan 0.000 0.401 197 V N 3.926 123.802 119.914 -0.065 0.000 2.364 197 V HA 0.194 4.314 4.120 0.000 0.000 0.272 197 V C -0.145 175.923 176.094 -0.044 0.000 1.036 197 V CA -0.611 61.666 62.300 -0.039 0.000 0.880 197 V CB 1.377 33.174 31.823 -0.043 0.000 0.991 197 V HN 0.602 nan 8.190 nan 0.000 0.460 198 S N 5.993 121.675 115.700 -0.029 0.000 2.410 198 S HA 0.478 4.949 4.470 0.000 0.000 0.304 198 S C -0.404 174.150 174.600 -0.078 0.000 1.095 198 S CA -0.360 57.810 58.200 -0.049 0.000 1.089 198 S CB 0.873 64.053 63.200 -0.033 0.000 0.968 198 S HN 0.588 nan 8.310 nan 0.000 0.480 199 L N 4.700 125.832 121.223 -0.151 0.000 2.259 199 L HA 0.484 4.824 4.340 0.000 0.000 0.288 199 L C -0.337 176.495 176.870 -0.063 0.000 1.051 199 L CA -0.279 54.396 54.840 -0.276 0.000 0.824 199 L CB 0.263 41.900 42.059 -0.702 0.000 1.206 199 L HN 0.453 nan 8.230 nan 0.000 0.429 200 N N 5.363 124.028 118.700 -0.059 0.000 2.414 200 N HA 0.498 5.238 4.740 0.000 0.000 0.256 200 N C -1.171 174.355 175.510 0.025 0.000 1.029 200 N CA -0.190 52.846 53.050 -0.023 0.000 0.948 200 N CB 0.300 38.751 38.487 -0.061 0.000 1.102 200 N HN 0.475 nan 8.380 nan 0.000 0.496 201 F N 1.089 120.928 119.950 -0.185 0.000 2.662 201 F HA 0.731 5.258 4.527 0.000 0.000 0.312 201 F C -0.915 174.852 175.800 -0.055 0.000 1.113 201 F CA -1.280 56.621 58.000 -0.165 0.000 0.951 201 F CB 1.370 40.222 39.000 -0.247 0.000 1.344 201 F HN 0.414 nan 8.300 nan 0.000 0.462 202 R N 1.363 121.876 120.500 0.021 0.000 2.710 202 R HA 0.446 4.786 4.340 0.000 0.000 0.270 202 R C -1.737 174.722 176.300 0.264 0.000 1.021 202 R CA -1.209 54.887 56.100 -0.007 0.000 0.889 202 R CB 1.928 32.196 30.300 -0.053 0.000 1.243 202 R HN 0.778 nan 8.270 nan 0.000 0.464 203 K N 2.105 122.640 120.400 0.226 0.000 2.401 203 K HA 0.076 4.396 4.320 0.000 0.000 0.278 203 K C -0.561 176.034 176.600 -0.009 0.000 1.018 203 K CA 0.059 56.379 56.287 0.054 0.000 0.981 203 K CB 0.674 33.166 32.500 -0.014 0.000 0.933 203 K HN 0.478 nan 8.250 nan 0.000 0.477 204 K N 1.216 121.578 120.400 -0.064 0.000 2.355 204 K HA 0.078 4.398 4.320 0.000 0.000 0.270 204 K C 0.524 177.100 176.600 -0.039 0.000 1.003 204 K CA -0.262 56.006 56.287 -0.031 0.000 0.957 204 K CB 0.846 33.329 32.500 -0.028 0.000 0.939 204 K HN 0.713 nan 8.250 nan 0.000 0.482 205 G N 0.000 108.787 108.800 -0.021 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 45.088 45.100 -0.020 0.000 0.502 205 G HN 0.000 nan 8.290 nan 0.000 0.925