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 1zgl_1_E DATA FIRST_RESID 2 DATA SEQUENCE DTRPRFLQQD KYEcHFFNGT ERVRFLHRDI YNQEEDLRFD SDVGEYRAVT DATA SEQUENCE ELGRPDAEYW NSQKDFLEDR RAAVDTYcRH NYGVGESFTV QRRVEPKVTV DATA SEQUENCE YPXRTXXXXX XNLLVcSVNG FYPGSIEVRW FRNSQEXXXX VVSTGLIQNG DATA SEQUENCE DWTFQTLVML EXXPRSGEVY TcQVEHPSVT SPLTVEWR 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.307 176.300 0.011 0.000 2.045 2 D CA 0.000 54.004 54.000 0.007 0.000 0.868 2 D CB 0.000 40.802 40.800 0.003 0.000 0.688 3 T N 0.440 115.007 114.554 0.022 0.000 2.716 3 T HA 0.063 4.413 4.350 -0.000 0.000 0.335 3 T C 1.433 176.146 174.700 0.023 0.000 1.081 3 T CA -0.001 62.118 62.100 0.032 0.000 1.073 3 T CB 1.213 70.113 68.868 0.052 0.000 0.993 3 T HN 0.038 nan 8.240 nan 0.000 0.547 4 R N 1.055 121.571 120.500 0.026 0.000 1.963 4 R HA 0.166 4.506 4.340 -0.000 0.000 0.193 4 R C -1.658 174.616 176.300 -0.042 0.000 1.437 4 R CA -0.012 56.087 56.100 -0.002 0.000 1.176 4 R CB -1.975 28.325 30.300 -0.001 0.000 0.864 4 R HN 0.466 nan 8.270 nan 0.000 0.495 5 P HA 0.017 nan 4.420 nan 0.000 0.261 5 P C -0.507 176.531 177.300 -0.436 0.000 1.173 5 P CA 0.740 63.699 63.100 -0.235 0.000 0.760 5 P CB 0.398 32.019 31.700 -0.133 0.000 0.783 6 R N 2.251 122.389 120.500 -0.604 0.000 2.732 6 R HA 0.674 5.014 4.340 -0.000 0.000 0.278 6 R C -0.616 175.127 176.300 -0.930 0.000 0.976 6 R CA -0.570 55.217 56.100 -0.522 0.000 0.963 6 R CB 0.986 31.160 30.300 -0.211 0.000 1.150 6 R HN 0.355 nan 8.270 nan 0.000 0.478 7 F N 1.694 121.634 119.950 -0.018 0.000 2.563 7 F HA 0.534 5.061 4.527 -0.000 0.000 0.316 7 F C -0.724 175.050 175.800 -0.043 0.000 1.076 7 F CA -1.081 56.898 58.000 -0.036 0.000 0.921 7 F CB 1.541 40.575 39.000 0.055 0.000 1.209 7 F HN 0.127 nan 8.300 nan 0.000 0.462 8 L N 2.424 123.667 121.223 0.033 0.000 2.436 8 L HA 0.598 4.938 4.340 -0.000 0.000 0.268 8 L C -1.285 175.625 176.870 0.066 0.000 0.974 8 L CA -0.539 54.314 54.840 0.022 0.000 0.826 8 L CB 1.859 43.886 42.059 -0.052 0.000 1.291 8 L HN 0.638 nan 8.230 nan 0.000 0.406 9 Q N 3.492 123.360 119.800 0.113 0.000 2.325 9 Q HA 0.620 4.960 4.340 -0.000 0.000 0.270 9 Q C -1.829 174.234 176.000 0.105 0.000 1.020 9 Q CA -0.216 55.675 55.803 0.146 0.000 0.785 9 Q CB 1.650 30.482 28.738 0.156 0.000 1.259 9 Q HN 0.658 nan 8.270 nan 0.000 0.452 10 Q N 2.834 122.692 119.800 0.098 0.000 2.347 10 Q HA 0.527 4.867 4.340 -0.000 0.000 0.271 10 Q C -1.318 174.727 176.000 0.076 0.000 1.064 10 Q CA -0.792 55.059 55.803 0.080 0.000 0.800 10 Q CB 2.291 31.062 28.738 0.056 0.000 1.304 10 Q HN 0.562 nan 8.270 nan 0.000 0.438 11 D N 1.636 122.086 120.400 0.084 0.000 2.593 11 D HA 0.322 4.962 4.640 -0.000 0.000 0.251 11 D C -1.190 175.122 176.300 0.019 0.000 1.140 11 D CA -0.507 53.525 54.000 0.054 0.000 0.855 11 D CB 1.546 42.432 40.800 0.144 0.000 1.267 11 D HN 0.064 nan 8.370 nan 0.000 0.532 12 K N 1.997 122.346 120.400 -0.085 0.000 2.324 12 K HA 0.459 4.779 4.320 -0.000 0.000 0.253 12 K C -1.257 175.220 176.600 -0.205 0.000 0.932 12 K CA -0.883 55.380 56.287 -0.040 0.000 0.799 12 K CB 1.963 34.468 32.500 0.008 0.000 1.154 12 K HN 0.393 nan 8.250 nan 0.000 0.425 13 Y N 1.030 121.403 120.300 0.122 0.000 2.388 13 Y HA 0.263 4.813 4.550 -0.000 0.000 0.328 13 Y C 0.507 176.485 175.900 0.130 0.000 0.963 13 Y CA -0.508 57.652 58.100 0.101 0.000 1.240 13 Y CB 1.530 40.096 38.460 0.177 0.000 1.118 13 Y HN 0.685 nan 8.280 nan 0.000 0.484 14 E N 1.467 121.675 120.200 0.013 0.000 2.216 14 E HA 0.661 5.011 4.350 -0.000 0.000 0.279 14 E C -1.216 175.324 176.600 -0.100 0.000 0.997 14 E CA -0.674 55.675 56.400 -0.084 0.000 0.817 14 E CB 1.324 30.821 29.700 -0.339 0.000 1.096 14 E HN 0.727 nan 8.360 nan 0.000 0.393 15 c N 3.174 121.743 118.600 -0.052 0.000 2.386 15 c HA 0.449 5.019 4.570 -0.000 0.000 0.318 15 c C -0.415 173.563 174.090 -0.186 0.000 1.128 15 c CA -0.607 55.641 56.329 -0.134 0.000 1.438 15 c CB -0.986 41.513 42.510 -0.019 0.000 1.987 15 c HN 0.877 nan 8.230 nan 0.000 0.426 16 H N 2.081 120.989 119.070 -0.270 0.000 2.597 16 H HA 0.411 4.967 4.556 -0.000 0.000 0.303 16 H C -0.757 174.406 175.328 -0.274 0.000 1.057 16 H CA -0.350 55.601 56.048 -0.161 0.000 1.261 16 H CB 0.859 30.586 29.762 -0.058 0.000 1.397 16 H HN 0.508 nan 8.280 nan 0.000 0.461 17 F N 2.329 122.422 119.950 0.238 0.000 2.420 17 F HA 0.446 4.973 4.527 -0.000 0.000 0.342 17 F C 0.397 176.267 175.800 0.117 0.000 1.113 17 F CA -0.540 57.565 58.000 0.176 0.000 1.059 17 F CB 0.727 39.888 39.000 0.269 0.000 1.128 17 F HN 0.361 nan 8.300 nan 0.000 0.475 18 F N 0.423 120.515 119.950 0.237 0.000 2.467 18 F HA 0.567 5.094 4.527 -0.000 0.000 0.336 18 F C 0.368 176.236 175.800 0.114 0.000 1.123 18 F CA -0.975 57.108 58.000 0.139 0.000 0.964 18 F CB 0.427 39.477 39.000 0.083 0.000 1.136 18 F HN 1.021 nan 8.300 nan 0.000 0.447 19 N N 1.644 120.396 118.700 0.087 0.000 2.608 19 N HA 0.314 5.054 4.740 -0.000 0.000 0.273 19 N C 2.092 177.629 175.510 0.045 0.000 1.133 19 N CA 1.504 54.586 53.050 0.054 0.000 0.726 19 N CB -1.565 36.941 38.487 0.032 0.000 0.890 19 N HN 3.340 nan 8.380 nan 0.000 0.548 20 G N -0.828 108.007 108.800 0.059 0.000 2.595 20 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.297 20 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.297 20 G C 1.292 176.117 174.900 -0.124 0.000 1.181 20 G CA 2.394 47.487 45.100 -0.011 0.000 0.963 20 G HN 2.499 nan 8.290 nan 0.000 0.541 21 T N -1.870 112.571 114.554 -0.189 0.000 3.091 21 T HA 0.522 4.872 4.350 -0.000 0.000 0.277 21 T C 1.306 175.999 174.700 -0.012 0.000 0.996 21 T CA 1.135 63.132 62.100 -0.172 0.000 0.897 21 T CB 1.116 69.743 68.868 -0.402 0.000 1.109 21 T HN 0.633 nan 8.240 nan 0.000 0.534 22 E N 1.756 121.955 120.200 -0.002 0.000 2.002 22 E HA -0.072 4.278 4.350 -0.000 0.000 0.205 22 E C 0.948 177.568 176.600 0.034 0.000 1.020 22 E CA 0.813 57.219 56.400 0.010 0.000 0.856 22 E CB 0.149 29.856 29.700 0.012 0.000 0.788 22 E HN 0.363 nan 8.360 nan 0.000 0.477 23 R N 0.284 120.815 120.500 0.052 0.000 2.297 23 R HA 0.322 4.662 4.340 -0.000 0.000 0.308 23 R C -1.477 174.859 176.300 0.060 0.000 1.029 23 R CA -0.305 55.824 56.100 0.048 0.000 0.929 23 R CB 1.288 31.612 30.300 0.040 0.000 1.046 23 R HN 0.002 nan 8.270 nan 0.000 0.461 24 V N 3.021 122.947 119.914 0.020 0.000 2.577 24 V HA 0.570 4.690 4.120 -0.000 0.000 0.303 24 V C -0.376 175.693 176.094 -0.043 0.000 1.042 24 V CA -0.734 61.528 62.300 -0.063 0.000 0.872 24 V CB 1.734 33.528 31.823 -0.049 0.000 0.998 24 V HN 0.873 nan 8.190 nan 0.000 0.423 25 R N 3.770 124.226 120.500 -0.073 0.000 2.422 25 R HA 0.694 5.034 4.340 -0.000 0.000 0.307 25 R C -1.084 175.204 176.300 -0.019 0.000 1.004 25 R CA -0.537 55.555 56.100 -0.013 0.000 0.882 25 R CB 1.153 31.454 30.300 0.002 0.000 1.164 25 R HN 0.726 nan 8.270 nan 0.000 0.489 26 F N 2.606 122.513 119.950 -0.071 0.000 2.399 26 F HA 0.749 5.276 4.527 -0.000 0.000 0.342 26 F C -0.600 175.207 175.800 0.013 0.000 1.106 26 F CA -1.378 56.611 58.000 -0.017 0.000 1.196 26 F CB 1.332 40.379 39.000 0.079 0.000 1.163 26 F HN 0.405 nan 8.300 nan 0.000 0.547 27 L N 6.264 127.002 121.223 -0.808 0.000 2.505 27 L HA 0.298 4.638 4.340 -0.000 0.000 0.266 27 L C -1.590 174.864 176.870 -0.692 0.000 0.954 27 L CA -0.496 53.972 54.840 -0.619 0.000 0.852 27 L CB 1.548 43.381 42.059 -0.378 0.000 1.282 27 L HN 0.758 nan 8.230 nan 0.000 0.403 28 H N 5.177 123.880 119.070 -0.610 0.000 2.581 28 H HA 0.553 5.109 4.556 -0.000 0.000 0.308 28 H C -0.881 174.289 175.328 -0.263 0.000 1.040 28 H CA -0.803 54.959 56.048 -0.477 0.000 1.231 28 H CB 0.857 30.454 29.762 -0.274 0.000 1.396 28 H HN 0.552 nan 8.280 nan 0.000 0.467 29 R N 4.072 124.428 120.500 -0.241 0.000 2.393 29 R HA 0.146 4.486 4.340 -0.000 0.000 0.315 29 R C -1.065 175.108 176.300 -0.212 0.000 0.952 29 R CA -0.776 55.191 56.100 -0.222 0.000 0.842 29 R CB 1.700 31.929 30.300 -0.118 0.000 1.163 29 R HN 0.618 nan 8.270 nan 0.000 0.450 30 D N 4.274 124.563 120.400 -0.184 0.000 2.303 30 D HA 0.302 4.942 4.640 -0.000 0.000 0.236 30 D C -0.915 175.391 176.300 0.009 0.000 1.068 30 D CA -0.572 53.386 54.000 -0.071 0.000 0.830 30 D CB 1.122 41.890 40.800 -0.053 0.000 1.109 30 D HN 0.290 nan 8.370 nan 0.000 0.496 31 I N 4.075 124.673 120.570 0.047 0.000 2.436 31 I HA 0.194 4.364 4.170 -0.000 0.000 0.289 31 I C -0.796 175.404 176.117 0.138 0.000 1.010 31 I CA -0.921 60.424 61.300 0.075 0.000 1.098 31 I CB 1.598 39.621 38.000 0.038 0.000 1.266 31 I HN 0.261 nan 8.210 nan 0.000 0.434 32 Y N 7.648 127.965 120.300 0.029 0.000 2.385 32 Y HA 0.389 4.939 4.550 -0.000 0.000 0.341 32 Y C 0.909 176.836 175.900 0.045 0.000 0.965 32 Y CA -0.191 57.936 58.100 0.045 0.000 1.180 32 Y CB 0.131 38.619 38.460 0.047 0.000 1.139 32 Y HN 0.745 nan 8.280 nan 0.000 0.502 33 N N 3.104 121.562 118.700 -0.403 0.000 3.967 33 N HA -0.359 4.381 4.740 -0.000 0.000 0.227 33 N C 0.614 176.029 175.510 -0.159 0.000 0.226 33 N CA 2.178 55.010 53.050 -0.364 0.000 3.007 33 N CB -0.893 37.294 38.487 -0.500 0.000 1.344 33 N HN 0.790 nan 8.380 nan 0.000 0.315 34 Q N 1.603 121.333 119.800 -0.116 0.000 2.036 34 Q HA 0.134 4.474 4.340 -0.000 0.000 0.208 34 Q C -1.183 174.811 176.000 -0.011 0.000 0.770 34 Q CA -0.007 55.766 55.803 -0.050 0.000 0.992 34 Q CB 0.854 29.561 28.738 -0.050 0.000 1.209 34 Q HN 0.564 nan 8.270 nan 0.000 0.445 35 E N 0.253 120.462 120.200 0.016 0.000 2.145 35 E HA 0.261 4.611 4.350 -0.000 0.000 0.270 35 E C -0.939 175.703 176.600 0.070 0.000 0.906 35 E CA -0.684 55.746 56.400 0.049 0.000 0.761 35 E CB 1.435 31.179 29.700 0.073 0.000 1.116 35 E HN 0.056 nan 8.360 nan 0.000 0.408 36 E N 3.729 123.956 120.200 0.044 0.000 2.328 36 E HA -0.073 4.277 4.350 -0.000 0.000 0.265 36 E C -0.002 176.627 176.600 0.047 0.000 1.057 36 E CA 0.171 56.593 56.400 0.036 0.000 0.916 36 E CB 0.576 30.282 29.700 0.011 0.000 0.993 36 E HN 0.754 nan 8.360 nan 0.000 0.446 37 D N 4.426 124.861 120.400 0.059 0.000 2.380 37 D HA -0.010 4.630 4.640 -0.000 0.000 0.212 37 D C 0.439 176.771 176.300 0.054 0.000 1.021 37 D CA -0.106 53.929 54.000 0.059 0.000 0.884 37 D CB 0.423 41.263 40.800 0.067 0.000 1.001 37 D HN 0.270 nan 8.370 nan 0.000 0.506 38 L N 0.925 122.177 121.223 0.049 0.000 2.470 38 L HA 0.426 4.766 4.340 -0.000 0.000 0.268 38 L C -1.309 175.595 176.870 0.055 0.000 0.964 38 L CA -0.593 54.302 54.840 0.092 0.000 0.839 38 L CB 2.267 44.397 42.059 0.118 0.000 1.276 38 L HN -0.004 nan 8.230 nan 0.000 0.403 39 R N 4.080 124.633 120.500 0.088 0.000 2.673 39 R HA 0.535 4.875 4.340 -0.000 0.000 0.281 39 R C -2.266 173.977 176.300 -0.094 0.000 0.991 39 R CA -0.623 55.459 56.100 -0.031 0.000 0.896 39 R CB 1.774 32.033 30.300 -0.067 0.000 1.201 39 R HN 0.568 nan 8.270 nan 0.000 0.457 40 F N 3.726 123.403 119.950 -0.455 0.000 2.445 40 F HA 0.341 4.868 4.527 -0.000 0.000 0.348 40 F C -1.127 174.426 175.800 -0.412 0.000 1.125 40 F CA -0.826 56.766 58.000 -0.679 0.000 0.983 40 F CB 1.472 39.662 39.000 -1.351 0.000 1.198 40 F HN 0.564 nan 8.300 nan 0.000 0.436 41 D N 3.777 123.751 120.400 -0.710 0.000 2.329 41 D HA 0.121 4.761 4.640 -0.000 0.000 0.232 41 D C 1.013 176.948 176.300 -0.608 0.000 1.088 41 D CA 0.164 53.885 54.000 -0.465 0.000 0.835 41 D CB 1.946 42.559 40.800 -0.311 0.000 1.078 41 D HN 0.668 nan 8.370 nan 0.000 0.495 42 S N 3.011 118.567 115.700 -0.239 0.000 2.392 42 S HA -0.232 4.238 4.470 -0.000 0.000 0.232 42 S C 1.055 175.575 174.600 -0.134 0.000 1.041 42 S CA 0.977 59.154 58.200 -0.039 0.000 1.026 42 S CB -0.050 63.264 63.200 0.190 0.000 0.845 42 S HN 0.535 nan 8.310 nan 0.000 0.465 43 D N 0.765 121.087 120.400 -0.131 0.000 2.403 43 D HA 0.055 4.695 4.640 -0.000 0.000 0.227 43 D C 1.303 177.520 176.300 -0.139 0.000 0.995 43 D CA 0.541 54.480 54.000 -0.103 0.000 0.928 43 D CB 0.171 40.925 40.800 -0.075 0.000 0.887 43 D HN 0.457 nan 8.370 nan 0.000 0.529 44 V N -1.071 118.700 119.914 -0.239 0.000 3.539 44 V HA 0.185 4.305 4.120 -0.000 0.000 0.262 44 V C 1.360 177.315 176.094 -0.232 0.000 1.381 44 V CA 0.401 62.565 62.300 -0.226 0.000 1.060 44 V CB 0.676 32.337 31.823 -0.270 0.000 0.842 44 V HN 0.196 nan 8.190 nan 0.000 0.445 45 G N 2.501 111.097 108.800 -0.339 0.000 2.314 45 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.292 45 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.292 45 G C -0.050 174.804 174.900 -0.077 0.000 1.059 45 G CA 1.008 46.012 45.100 -0.160 0.000 0.982 45 G HN 0.941 nan 8.290 nan 0.000 0.505 46 E N -2.280 117.734 120.200 -0.310 0.000 2.365 46 E HA 0.322 4.672 4.350 -0.000 0.000 0.280 46 E C -1.177 175.403 176.600 -0.033 0.000 1.188 46 E CA -1.264 55.186 56.400 0.084 0.000 0.931 46 E CB 0.270 30.031 29.700 0.102 0.000 1.201 46 E HN 0.171 nan 8.360 nan 0.000 0.423 47 Y N 0.098 120.571 120.300 0.289 0.000 2.301 47 Y HA 0.666 5.216 4.550 0.000 0.000 0.328 47 Y C 1.076 177.044 175.900 0.113 0.000 1.242 47 Y CA 0.962 59.214 58.100 0.253 0.000 1.323 47 Y CB 1.088 39.768 38.460 0.365 0.000 1.266 47 Y HN 0.816 nan 8.280 nan 0.000 0.527 48 R N 0.715 121.341 120.500 0.210 0.000 2.686 48 R HA 0.803 5.143 4.340 -0.000 0.000 0.283 48 R C -0.935 175.439 176.300 0.123 0.000 0.978 48 R CA -0.613 55.558 56.100 0.118 0.000 0.897 48 R CB 0.707 31.022 30.300 0.025 0.000 1.192 48 R HN 0.954 nan 8.270 nan 0.000 0.457 49 A N 2.108 124.985 122.820 0.096 0.000 2.990 49 A HA 0.433 4.753 4.320 -0.000 0.000 0.282 49 A C 1.371 178.985 177.584 0.050 0.000 1.688 49 A CA -0.105 51.978 52.037 0.076 0.000 1.391 49 A CB -0.632 18.404 19.000 0.061 0.000 1.112 49 A HN 1.000 nan 8.150 nan 0.000 0.588 50 V N 1.639 121.581 119.914 0.047 0.000 2.511 50 V HA -0.174 3.946 4.120 -0.000 0.000 0.257 50 V C 1.540 177.652 176.094 0.030 0.000 1.088 50 V CA 2.370 64.688 62.300 0.029 0.000 1.098 50 V CB -1.328 30.510 31.823 0.025 0.000 0.674 50 V HN 1.026 nan 8.190 nan 0.000 0.470 51 T N -5.659 108.917 114.554 0.035 0.000 2.889 51 T HA 0.553 4.903 4.350 -0.000 0.000 0.315 51 T C 0.464 175.181 174.700 0.028 0.000 1.291 51 T CA 0.096 62.215 62.100 0.032 0.000 1.028 51 T CB 1.919 70.810 68.868 0.039 0.000 1.235 51 T HN 0.172 nan 8.240 nan 0.000 0.491 52 E N 0.692 120.905 120.200 0.021 0.000 2.455 52 E HA 0.007 4.357 4.350 -0.000 0.000 0.202 52 E C 1.275 177.877 176.600 0.003 0.000 1.045 52 E CA 1.186 57.594 56.400 0.013 0.000 0.872 52 E CB -0.461 29.244 29.700 0.009 0.000 0.792 52 E HN 0.706 nan 8.360 nan 0.000 0.542 53 L N -0.070 121.156 121.223 0.005 0.000 2.968 53 L HA 0.580 4.920 4.340 -0.000 0.000 0.235 53 L C 1.260 178.122 176.870 -0.014 0.000 1.323 53 L CA 0.691 55.519 54.840 -0.019 0.000 1.159 53 L CB 0.056 42.106 42.059 -0.015 0.000 1.523 53 L HN 0.113 nan 8.230 nan 0.000 0.468 54 G N -0.934 107.867 108.800 0.002 0.000 3.988 54 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.195 54 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.195 54 G C 1.225 176.146 174.900 0.034 0.000 1.060 54 G CA 0.058 45.171 45.100 0.022 0.000 0.847 54 G HN 0.308 nan 8.290 nan 0.000 0.515 55 R N 0.953 121.466 120.500 0.022 0.000 2.152 55 R HA 0.008 4.348 4.340 -0.000 0.000 0.232 55 R C -0.614 175.695 176.300 0.014 0.000 1.117 55 R CA 1.623 57.740 56.100 0.028 0.000 0.981 55 R CB -0.377 29.934 30.300 0.017 0.000 0.870 55 R HN 0.298 nan 8.270 nan 0.000 0.451 56 P HA -0.060 nan 4.420 nan 0.000 0.218 56 P C 0.191 177.459 177.300 -0.054 0.000 1.152 56 P CA 1.080 64.153 63.100 -0.045 0.000 0.826 56 P CB 0.094 31.746 31.700 -0.079 0.000 0.790 57 D N -0.573 119.802 120.400 -0.041 0.000 2.183 57 D HA -0.057 4.583 4.640 -0.000 0.000 0.203 57 D C 1.868 178.198 176.300 0.050 0.000 0.969 57 D CA 1.093 55.067 54.000 -0.044 0.000 0.842 57 D CB -0.378 40.433 40.800 0.019 0.000 0.957 57 D HN 0.059 nan 8.370 nan 0.000 0.484 58 A N 1.937 124.818 122.820 0.102 0.000 1.824 58 A HA -0.222 4.098 4.320 -0.000 0.000 0.215 58 A C 2.056 179.734 177.584 0.157 0.000 1.209 58 A CA 1.521 53.666 52.037 0.181 0.000 0.614 58 A CB -0.835 18.267 19.000 0.170 0.000 0.852 58 A HN 0.135 nan 8.150 nan 0.000 0.447 59 E N -1.460 118.801 120.200 0.103 0.000 2.132 59 E HA -0.357 3.993 4.350 -0.000 0.000 0.218 59 E C 1.886 178.530 176.600 0.074 0.000 1.058 59 E CA 2.176 58.625 56.400 0.081 0.000 0.882 59 E CB -0.629 29.099 29.700 0.048 0.000 0.774 59 E HN 0.713 nan 8.360 nan 0.000 0.467 60 Y N 0.053 120.276 120.300 -0.127 0.000 2.040 60 Y HA -0.285 4.265 4.550 0.000 0.000 0.275 60 Y C 1.925 177.722 175.900 -0.171 0.000 1.171 60 Y CA 2.015 59.957 58.100 -0.263 0.000 1.123 60 Y CB -0.809 37.318 38.460 -0.554 0.000 0.963 60 Y HN 0.148 nan 8.280 nan 0.000 0.493 61 W N 0.060 121.238 121.300 -0.202 0.000 2.425 61 W HA -0.124 4.535 4.660 -0.000 0.000 0.277 61 W C 1.529 178.083 176.519 0.057 0.000 1.231 61 W CA 0.506 57.707 57.345 -0.239 0.000 1.248 61 W CB -0.228 29.132 29.460 -0.168 0.000 1.117 61 W HN 0.060 nan 8.180 nan 0.000 0.568 62 N N -0.427 118.459 118.700 0.309 0.000 2.383 62 N HA -0.051 4.689 4.740 -0.000 0.000 0.192 62 N C 1.196 176.803 175.510 0.161 0.000 1.141 62 N CA 1.057 54.275 53.050 0.280 0.000 0.851 62 N CB -0.120 38.520 38.487 0.253 0.000 0.976 62 N HN 0.029 nan 8.380 nan 0.000 0.465 63 S N -1.729 114.020 115.700 0.083 0.000 2.539 63 S HA 0.194 4.664 4.470 -0.000 0.000 0.221 63 S C 1.405 176.020 174.600 0.026 0.000 0.987 63 S CA -0.337 57.882 58.200 0.032 0.000 0.929 63 S CB 0.434 63.625 63.200 -0.015 0.000 0.832 63 S HN -0.010 nan 8.310 nan 0.000 0.492 64 Q N 1.811 121.660 119.800 0.081 0.000 1.961 64 Q HA 0.134 4.474 4.340 -0.000 0.000 0.197 64 Q C 0.471 176.561 176.000 0.149 0.000 0.977 64 Q CA 0.728 56.612 55.803 0.135 0.000 0.830 64 Q CB -0.352 28.595 28.738 0.348 0.000 0.896 64 Q HN 0.351 nan 8.270 nan 0.000 0.437 65 K N 0.590 121.102 120.400 0.186 0.000 3.130 65 K HA -0.213 4.107 4.320 -0.000 0.000 0.282 65 K C 0.297 176.957 176.600 0.099 0.000 1.145 65 K CA 1.254 57.618 56.287 0.129 0.000 0.831 65 K CB -0.919 31.639 32.500 0.096 0.000 1.226 65 K HN 0.549 nan 8.250 nan 0.000 0.478 66 D N -2.026 118.449 120.400 0.125 0.000 2.409 66 D HA 0.044 4.684 4.640 -0.000 0.000 0.301 66 D C 1.311 177.669 176.300 0.096 0.000 1.095 66 D CA 0.068 54.125 54.000 0.094 0.000 0.929 66 D CB 0.016 40.878 40.800 0.104 0.000 1.623 66 D HN 0.138 nan 8.370 nan 0.000 0.506 67 F N 1.627 121.590 119.950 0.021 0.000 2.335 67 F HA 0.091 4.618 4.527 0.000 0.000 0.296 67 F C 1.835 177.620 175.800 -0.024 0.000 1.091 67 F CA 0.423 58.415 58.000 -0.014 0.000 1.399 67 F CB -0.131 38.873 39.000 0.008 0.000 1.067 67 F HN -0.087 nan 8.300 nan 0.000 0.520 68 L N 1.816 122.966 121.223 -0.121 0.000 1.989 68 L HA -0.072 4.268 4.340 -0.000 0.000 0.211 68 L C 2.782 179.554 176.870 -0.163 0.000 1.071 68 L CA 2.619 57.388 54.840 -0.119 0.000 0.749 68 L CB -1.689 40.465 42.059 0.158 0.000 0.890 68 L HN 0.379 nan 8.230 nan 0.000 0.431 69 E N -0.513 119.645 120.200 -0.070 0.000 2.019 69 E HA -0.390 3.960 4.350 -0.000 0.000 0.208 69 E C 1.933 178.448 176.600 -0.140 0.000 1.030 69 E CA 1.870 58.237 56.400 -0.056 0.000 0.856 69 E CB -1.674 28.013 29.700 -0.021 0.000 0.781 69 E HN 0.664 nan 8.360 nan 0.000 0.471 70 D N -0.656 119.639 120.400 -0.175 0.000 2.244 70 D HA -0.257 4.383 4.640 -0.000 0.000 0.197 70 D C 2.106 178.218 176.300 -0.314 0.000 1.006 70 D CA 1.836 55.709 54.000 -0.211 0.000 0.888 70 D CB 0.083 40.769 40.800 -0.190 0.000 0.912 70 D HN 0.212 nan 8.370 nan 0.000 0.452 71 R N -0.826 119.385 120.500 -0.482 0.000 2.119 71 R HA 0.031 4.371 4.340 -0.000 0.000 0.222 71 R C 2.593 178.720 176.300 -0.289 0.000 1.088 71 R CA 1.374 57.133 56.100 -0.569 0.000 0.984 71 R CB -0.839 28.869 30.300 -0.987 0.000 0.884 71 R HN 0.323 nan 8.270 nan 0.000 0.447 72 R N 0.653 121.106 120.500 -0.078 0.000 2.096 72 R HA 0.059 4.399 4.340 -0.000 0.000 0.235 72 R C 2.077 178.389 176.300 0.019 0.000 1.127 72 R CA 1.629 57.806 56.100 0.129 0.000 0.968 72 R CB -1.309 29.065 30.300 0.125 0.000 0.861 72 R HN 0.327 nan 8.270 nan 0.000 0.440 73 A N 0.447 123.227 122.820 -0.066 0.000 2.239 73 A HA 0.453 4.773 4.320 -0.000 0.000 0.209 73 A C 2.582 180.089 177.584 -0.129 0.000 1.171 73 A CA 1.008 53.001 52.037 -0.074 0.000 0.768 73 A CB -0.558 18.398 19.000 -0.073 0.000 0.790 73 A HN 0.869 nan 8.150 nan 0.000 0.478 74 A N 0.084 122.757 122.820 -0.245 0.000 2.019 74 A HA -0.011 4.309 4.320 -0.000 0.000 0.219 74 A C 2.131 179.540 177.584 -0.293 0.000 1.164 74 A CA 1.681 53.454 52.037 -0.440 0.000 0.644 74 A CB -0.995 17.360 19.000 -1.075 0.000 0.805 74 A HN 0.819 nan 8.150 nan 0.000 0.449 75 V N -0.766 119.066 119.914 -0.136 0.000 2.380 75 V HA -0.285 3.835 4.120 -0.000 0.000 0.251 75 V C 1.884 177.981 176.094 0.005 0.000 1.063 75 V CA 2.390 64.682 62.300 -0.012 0.000 1.055 75 V CB -0.854 30.990 31.823 0.034 0.000 0.657 75 V HN 0.427 nan 8.190 nan 0.000 0.455 76 D N 0.684 121.079 120.400 -0.009 0.000 2.355 76 D HA -0.040 4.600 4.640 -0.000 0.000 0.233 76 D C 2.547 178.871 176.300 0.040 0.000 0.997 76 D CA 2.132 56.143 54.000 0.018 0.000 0.920 76 D CB -0.702 40.101 40.800 0.004 0.000 1.063 76 D HN 0.623 nan 8.370 nan 0.000 0.465 77 T N -1.514 113.047 114.554 0.011 0.000 2.897 77 T HA -0.209 4.141 4.350 -0.000 0.000 0.271 77 T C 1.808 176.564 174.700 0.094 0.000 1.084 77 T CA 1.130 63.259 62.100 0.049 0.000 1.123 77 T CB -0.249 68.607 68.868 -0.019 0.000 0.865 77 T HN 0.171 nan 8.240 nan 0.000 0.496 78 Y N -0.225 119.994 120.300 -0.134 0.000 2.808 78 Y HA 0.284 4.834 4.550 -0.000 0.000 0.244 78 Y C 2.573 178.468 175.900 -0.008 0.000 1.033 78 Y CA -0.633 57.370 58.100 -0.161 0.000 1.415 78 Y CB -0.338 37.909 38.460 -0.354 0.000 1.420 78 Y HN 0.188 nan 8.280 nan 0.000 0.484 79 c N 2.114 120.654 118.600 -0.101 0.000 2.386 79 c HA -0.185 4.385 4.570 -0.000 0.000 0.279 79 c C 2.717 176.977 174.090 0.283 0.000 1.208 79 c CA 1.844 58.175 56.329 0.004 0.000 1.747 79 c CB -1.232 41.300 42.510 0.037 0.000 2.046 79 c HN 0.548 nan 8.230 nan 0.000 0.453 80 R N -0.517 120.138 120.500 0.260 0.000 2.083 80 R HA -0.182 4.158 4.340 -0.000 0.000 0.237 80 R C 2.137 178.550 176.300 0.188 0.000 1.137 80 R CA 1.990 58.228 56.100 0.229 0.000 0.951 80 R CB -0.914 29.453 30.300 0.110 0.000 0.851 80 R HN 0.760 nan 8.270 nan 0.000 0.434 81 H N 0.942 120.032 119.070 0.033 0.000 2.252 81 H HA -0.158 4.398 4.556 -0.000 0.000 0.292 81 H C 1.952 177.285 175.328 0.008 0.000 1.082 81 H CA 1.823 57.877 56.048 0.010 0.000 1.229 81 H CB 0.081 29.843 29.762 -0.001 0.000 1.353 81 H HN 0.162 nan 8.280 nan 0.000 0.488 82 N N -0.140 118.645 118.700 0.142 0.000 2.069 82 N HA -0.217 4.523 4.740 -0.000 0.000 0.191 82 N C 1.875 177.428 175.510 0.073 0.000 1.031 82 N CA 1.448 54.518 53.050 0.033 0.000 0.852 82 N CB -0.798 37.586 38.487 -0.171 0.000 1.018 82 N HN 0.437 nan 8.380 nan 0.000 0.423 83 Y N 1.801 122.070 120.300 -0.050 0.000 2.102 83 Y HA -0.223 4.326 4.550 -0.000 0.000 0.280 83 Y C 2.376 178.167 175.900 -0.181 0.000 1.178 83 Y CA 1.867 59.831 58.100 -0.227 0.000 1.146 83 Y CB -0.896 37.252 38.460 -0.520 0.000 0.968 83 Y HN 0.038 nan 8.280 nan 0.000 0.504 84 G N -0.351 108.574 108.800 0.208 0.000 2.587 84 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.217 84 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.217 84 G C 1.788 176.713 174.900 0.043 0.000 1.240 84 G CA 2.135 47.302 45.100 0.111 0.000 0.794 84 G HN 0.349 nan 8.290 nan 0.000 0.580 85 V N 1.244 121.197 119.914 0.065 0.000 2.428 85 V HA -0.157 3.963 4.120 -0.000 0.000 0.255 85 V C 2.693 178.778 176.094 -0.016 0.000 1.080 85 V CA 2.195 64.531 62.300 0.059 0.000 1.083 85 V CB -0.691 31.205 31.823 0.122 0.000 0.665 85 V HN 0.570 nan 8.190 nan 0.000 0.461 86 G N -0.654 108.050 108.800 -0.159 0.000 3.062 86 G HA2 0.047 4.007 3.960 -0.000 0.000 0.228 86 G HA3 0.047 4.007 3.960 -0.000 0.000 0.228 86 G C 1.175 175.669 174.900 -0.676 0.000 1.094 86 G CA 0.531 45.343 45.100 -0.478 0.000 0.782 86 G HN 0.649 nan 8.290 nan 0.000 0.541 87 E N 1.429 121.377 120.200 -0.421 0.000 2.097 87 E HA -0.193 4.157 4.350 -0.000 0.000 0.196 87 E C 2.245 178.678 176.600 -0.277 0.000 1.000 87 E CA 1.591 57.761 56.400 -0.383 0.000 0.804 87 E CB -0.614 28.981 29.700 -0.175 0.000 0.740 87 E HN 0.228 nan 8.360 nan 0.000 0.454 88 S N 1.124 116.715 115.700 -0.182 0.000 2.390 88 S HA -0.255 4.215 4.470 -0.000 0.000 0.234 88 S C 1.673 176.286 174.600 0.023 0.000 1.063 88 S CA 2.211 60.395 58.200 -0.027 0.000 1.108 88 S CB -0.637 62.619 63.200 0.094 0.000 0.975 88 S HN 0.652 nan 8.310 nan 0.000 0.442 89 F N 0.854 120.784 119.950 -0.032 0.000 2.682 89 F HA 0.417 4.944 4.527 -0.000 0.000 0.308 89 F C 1.805 177.612 175.800 0.012 0.000 1.093 89 F CA 0.253 58.231 58.000 -0.036 0.000 1.244 89 F CB -0.826 38.123 39.000 -0.085 0.000 1.052 89 F HN 0.198 nan 8.300 nan 0.000 0.573 90 T N -1.963 112.366 114.554 -0.376 0.000 3.115 90 T HA 0.061 4.411 4.350 -0.000 0.000 0.235 90 T C 1.733 176.454 174.700 0.035 0.000 0.999 90 T CA 1.132 63.198 62.100 -0.056 0.000 1.276 90 T CB -0.956 67.802 68.868 -0.184 0.000 0.967 90 T HN 0.021 nan 8.240 nan 0.000 0.420 91 V N 2.270 122.115 119.914 -0.115 0.000 2.515 91 V HA -0.105 4.015 4.120 -0.000 0.000 0.250 91 V C 2.761 178.870 176.094 0.025 0.000 1.058 91 V CA 1.706 63.977 62.300 -0.049 0.000 1.064 91 V CB -0.952 30.776 31.823 -0.158 0.000 0.675 91 V HN 0.541 nan 8.190 nan 0.000 0.461 92 Q N -0.374 119.427 119.800 0.001 0.000 2.472 92 Q HA -0.031 4.309 4.340 -0.000 0.000 0.208 92 Q C 1.303 177.350 176.000 0.078 0.000 0.958 92 Q CA -0.031 55.793 55.803 0.035 0.000 0.932 92 Q CB 0.031 28.781 28.738 0.019 0.000 1.007 92 Q HN 0.541 nan 8.270 nan 0.000 0.508 93 R N 0.794 121.361 120.500 0.112 0.000 2.679 93 R HA 0.220 4.560 4.340 -0.000 0.000 0.268 93 R C -0.438 175.977 176.300 0.192 0.000 1.044 93 R CA 0.756 56.924 56.100 0.113 0.000 1.105 93 R CB 0.345 30.635 30.300 -0.016 0.000 0.989 93 R HN -0.002 nan 8.270 nan 0.000 0.447 94 R N 2.428 123.028 120.500 0.168 0.000 2.772 94 R HA 0.487 4.827 4.340 -0.000 0.000 0.288 94 R C -1.265 175.156 176.300 0.201 0.000 1.365 94 R CA 0.041 56.269 56.100 0.213 0.000 1.023 94 R CB -0.089 30.292 30.300 0.135 0.000 1.261 94 R HN 0.706 nan 8.270 nan 0.000 0.422 95 V N -0.046 120.033 119.914 0.276 0.000 2.472 95 V HA 0.958 5.078 4.120 -0.000 0.000 0.290 95 V C 0.463 176.695 176.094 0.230 0.000 1.037 95 V CA -0.370 62.062 62.300 0.220 0.000 0.908 95 V CB 1.286 33.248 31.823 0.232 0.000 0.985 95 V HN 1.219 nan 8.190 nan 0.000 0.454 96 E N 5.084 125.383 120.200 0.164 0.000 2.283 96 E HA 0.618 4.968 4.350 -0.000 0.000 0.278 96 E C -2.730 173.941 176.600 0.120 0.000 1.027 96 E CA -1.858 54.627 56.400 0.140 0.000 0.843 96 E CB 0.575 30.334 29.700 0.098 0.000 1.062 96 E HN 0.786 nan 8.360 nan 0.000 0.401 97 P HA 0.302 nan 4.420 nan 0.000 0.271 97 P C -0.100 177.233 177.300 0.055 0.000 1.220 97 P CA 0.269 63.407 63.100 0.062 0.000 0.768 97 P CB 1.054 32.684 31.700 -0.115 0.000 0.848 98 K N 3.002 123.447 120.400 0.076 0.000 2.965 98 K HA 0.255 4.575 4.320 -0.000 0.000 0.216 98 K C 0.302 176.922 176.600 0.033 0.000 1.164 98 K CA -0.416 55.899 56.287 0.047 0.000 1.153 98 K CB -0.958 31.569 32.500 0.046 0.000 1.045 98 K HN 0.361 nan 8.250 nan 0.000 0.460 99 V N 1.531 121.458 119.914 0.021 0.000 2.923 99 V HA -0.042 4.077 4.120 -0.000 0.000 0.286 99 V C 0.658 176.762 176.094 0.017 0.000 1.376 99 V CA 0.775 63.081 62.300 0.010 0.000 1.423 99 V CB 0.375 32.185 31.823 -0.023 0.000 0.865 99 V HN 0.666 nan 8.190 nan 0.000 0.514 100 T N 4.352 118.922 114.554 0.028 0.000 2.952 100 T HA 0.565 4.915 4.350 -0.000 0.000 0.305 100 T C -0.739 174.037 174.700 0.127 0.000 1.064 100 T CA -0.401 61.711 62.100 0.019 0.000 1.008 100 T CB 1.855 70.663 68.868 -0.100 0.000 1.078 100 T HN 0.433 nan 8.240 nan 0.000 0.459 101 V N 5.253 125.286 119.914 0.198 0.000 2.540 101 V HA 0.826 4.946 4.120 -0.000 0.000 0.302 101 V C -1.344 175.035 176.094 0.475 0.000 1.035 101 V CA -0.670 61.850 62.300 0.366 0.000 0.873 101 V CB 1.269 33.284 31.823 0.320 0.000 0.992 101 V HN 0.907 nan 8.190 nan 0.000 0.428 102 Y N 4.015 124.352 120.300 0.062 0.000 2.662 102 Y HA 0.730 5.280 4.550 -0.000 0.000 0.334 102 Y C -3.242 172.614 175.900 -0.072 0.000 1.185 102 Y CA -3.276 54.840 58.100 0.027 0.000 1.074 102 Y CB 0.659 39.152 38.460 0.055 0.000 1.330 102 Y HN 0.450 nan 8.280 nan 0.000 0.458 114 L N 1.155 122.242 121.223 -0.227 0.000 2.261 114 L HA 0.980 5.320 4.340 -0.000 0.000 0.289 114 L C 1.050 177.706 176.870 -0.357 0.000 1.059 114 L CA -0.543 54.137 54.840 -0.266 0.000 0.816 114 L CB -0.218 41.728 42.059 -0.188 0.000 1.191 114 L HN 1.190 nan 8.230 nan 0.000 0.431 115 L N 2.998 123.931 121.223 -0.483 0.000 2.399 115 L HA 0.888 5.228 4.340 -0.000 0.000 0.266 115 L C 0.327 176.999 176.870 -0.329 0.000 1.114 115 L CA -0.790 53.714 54.840 -0.560 0.000 0.804 115 L CB 1.027 42.586 42.059 -0.833 0.000 1.146 115 L HN 0.757 nan 8.230 nan 0.000 0.451 116 V N 1.070 120.838 119.914 -0.243 0.000 2.540 116 V HA 0.517 4.637 4.120 -0.000 0.000 0.302 116 V C -0.115 176.138 176.094 0.266 0.000 1.035 116 V CA -0.913 61.355 62.300 -0.054 0.000 0.873 116 V CB 1.298 32.858 31.823 -0.438 0.000 0.992 116 V HN 1.132 nan 8.190 nan 0.000 0.428 117 c N 4.112 122.928 118.600 0.360 0.000 2.281 117 c HA 0.695 5.265 4.570 -0.000 0.000 0.323 117 c C 0.551 174.760 174.090 0.198 0.000 1.270 117 c CA -0.145 56.329 56.329 0.242 0.000 1.559 117 c CB 0.430 42.908 42.510 -0.052 0.000 2.239 117 c HN 0.912 nan 8.230 nan 0.000 0.488 118 S N 5.082 120.911 115.700 0.215 0.000 2.577 118 S HA 0.477 4.947 4.470 -0.000 0.000 0.294 118 S C -0.608 174.054 174.600 0.104 0.000 1.161 118 S CA -0.386 57.919 58.200 0.175 0.000 1.143 118 S CB 0.338 63.661 63.200 0.206 0.000 0.991 118 S HN 0.686 nan 8.310 nan 0.000 0.475 119 V N 4.752 124.732 119.914 0.110 0.000 2.387 119 V HA 0.457 4.577 4.120 -0.000 0.000 0.260 119 V C 0.797 177.052 176.094 0.268 0.000 1.054 119 V CA -0.241 62.143 62.300 0.139 0.000 0.967 119 V CB -0.013 31.849 31.823 0.065 0.000 1.036 119 V HN 0.885 nan 8.190 nan 0.000 0.481 120 N N 2.635 121.455 118.700 0.200 0.000 2.314 120 N HA 0.620 5.360 4.740 -0.000 0.000 0.304 120 N C 0.756 176.339 175.510 0.120 0.000 1.073 120 N CA -0.302 52.829 53.050 0.135 0.000 0.822 120 N CB 1.834 40.356 38.487 0.059 0.000 1.280 120 N HN 1.660 nan 8.380 nan 0.000 0.489 121 G N 0.771 109.562 108.800 -0.016 0.000 2.374 121 G HA2 0.105 4.065 3.960 -0.000 0.000 0.289 121 G HA3 0.105 4.065 3.960 -0.000 0.000 0.289 121 G C -0.225 174.702 174.900 0.043 0.000 1.004 121 G CA 0.740 45.823 45.100 -0.028 0.000 1.292 121 G HN 1.995 nan 8.290 nan 0.000 0.502 122 F N -0.581 119.408 119.950 0.065 0.000 2.576 122 F HA 0.863 5.390 4.527 0.000 0.000 0.313 122 F C -0.731 175.084 175.800 0.025 0.000 1.078 122 F CA -3.149 54.828 58.000 -0.038 0.000 0.921 122 F CB 1.403 40.206 39.000 -0.329 0.000 1.232 122 F HN 0.186 nan 8.300 nan 0.000 0.459 123 Y N 3.241 123.635 120.300 0.157 0.000 2.492 123 Y HA 0.622 5.172 4.550 -0.000 0.000 0.346 123 Y C -2.639 173.395 175.900 0.223 0.000 0.997 123 Y CA -2.254 55.885 58.100 0.065 0.000 1.025 123 Y CB 2.797 41.324 38.460 0.112 0.000 1.263 123 Y HN 0.397 nan 8.280 nan 0.000 0.454 124 P HA 0.241 nan 4.420 nan 0.000 0.302 124 P C 0.276 176.914 177.300 -1.103 0.000 1.393 124 P CA 1.307 63.745 63.100 -1.103 0.000 0.818 124 P CB 0.652 31.897 31.700 -0.759 0.000 1.974 125 G N -1.821 106.439 108.800 -0.899 0.000 2.748 125 G HA2 0.000 3.960 3.960 -0.000 0.000 0.204 125 G HA3 0.000 3.960 3.960 -0.000 0.000 0.204 125 G C 0.411 175.255 174.900 -0.093 0.000 1.095 125 G CA 0.300 45.038 45.100 -0.604 0.000 0.775 125 G HN 0.436 nan 8.290 nan 0.000 0.531 126 S N 1.281 116.921 115.700 -0.100 0.000 2.589 126 S HA 0.357 4.827 4.470 -0.000 0.000 0.306 126 S C -0.295 174.304 174.600 -0.002 0.000 1.221 126 S CA -0.040 58.122 58.200 -0.062 0.000 1.159 126 S CB -0.256 62.877 63.200 -0.112 0.000 0.990 126 S HN 0.169 nan 8.310 nan 0.000 0.514 127 I N 3.138 123.696 120.570 -0.020 0.000 2.827 127 I HA 0.653 4.823 4.170 -0.000 0.000 0.298 127 I C -0.695 175.369 176.117 -0.088 0.000 1.235 127 I CA -0.297 60.969 61.300 -0.057 0.000 1.021 127 I CB 1.765 39.600 38.000 -0.274 0.000 1.259 127 I HN 0.698 nan 8.210 nan 0.000 0.427 128 E N 5.730 125.867 120.200 -0.106 0.000 2.241 128 E HA 0.696 5.046 4.350 -0.000 0.000 0.263 128 E C -1.971 174.552 176.600 -0.129 0.000 0.882 128 E CA -0.512 55.830 56.400 -0.097 0.000 0.769 128 E CB 2.089 31.743 29.700 -0.076 0.000 1.185 128 E HN 0.403 nan 8.360 nan 0.000 0.415 129 V N 3.267 123.100 119.914 -0.135 0.000 2.656 129 V HA 0.782 4.902 4.120 -0.000 0.000 0.307 129 V C -0.064 175.914 176.094 -0.193 0.000 1.051 129 V CA -0.803 61.381 62.300 -0.194 0.000 0.893 129 V CB 1.620 33.309 31.823 -0.224 0.000 0.999 129 V HN 0.865 nan 8.190 nan 0.000 0.426 130 R N 1.908 122.260 120.500 -0.246 0.000 2.855 130 R HA 0.587 4.927 4.340 -0.000 0.000 0.266 130 R C -1.558 174.558 176.300 -0.306 0.000 1.034 130 R CA -0.744 55.248 56.100 -0.180 0.000 0.944 130 R CB 2.281 32.540 30.300 -0.068 0.000 1.219 130 R HN 0.608 nan 8.270 nan 0.000 0.474 131 W N -0.658 120.642 121.300 -0.001 0.000 2.767 131 W HA 0.727 5.387 4.660 -0.000 0.000 0.375 131 W C -0.455 176.072 176.519 0.013 0.000 1.461 131 W CA -0.093 57.255 57.345 0.005 0.000 1.415 131 W CB 1.244 30.702 29.460 -0.003 0.000 1.581 131 W HN 0.377 nan 8.180 nan 0.000 0.672 132 F N -0.265 119.958 119.950 0.456 0.000 2.722 132 F HA 0.560 5.087 4.527 -0.000 0.000 0.336 132 F C 0.094 176.008 175.800 0.190 0.000 1.216 132 F CA -0.664 57.482 58.000 0.243 0.000 1.065 132 F CB 0.127 39.239 39.000 0.186 0.000 1.325 132 F HN 0.614 nan 8.300 nan 0.000 0.524 133 R N 0.646 121.218 120.500 0.121 0.000 2.100 133 R HA 0.430 4.770 4.340 -0.000 0.000 0.220 133 R C 1.182 177.529 176.300 0.078 0.000 1.091 133 R CA 2.619 58.767 56.100 0.080 0.000 0.986 133 R CB -1.127 29.203 30.300 0.051 0.000 0.888 133 R HN 2.539 nan 8.270 nan 0.000 0.444 134 N N -2.374 116.370 118.700 0.074 0.000 2.291 134 N HA 0.019 4.759 4.740 -0.000 0.000 0.326 134 N C 0.570 176.112 175.510 0.053 0.000 1.121 134 N CA 0.857 53.943 53.050 0.060 0.000 1.320 134 N CB -0.320 38.194 38.487 0.045 0.000 2.071 134 N HN 1.019 nan 8.380 nan 0.000 0.954 135 S N -1.359 114.373 115.700 0.054 0.000 2.593 135 S HA 0.680 5.150 4.470 -0.000 0.000 0.178 135 S C 0.138 174.769 174.600 0.052 0.000 1.114 135 S CA 1.818 60.046 58.200 0.046 0.000 1.199 135 S CB -0.341 62.879 63.200 0.034 0.000 1.564 135 S HN 2.273 nan 8.310 nan 0.000 0.407 136 Q N -1.651 118.192 119.800 0.071 0.000 0.511 136 Q HA 0.384 4.724 4.340 -0.000 0.000 0.250 136 Q C -0.111 175.953 176.000 0.106 0.000 1.089 136 Q CA 0.760 56.614 55.803 0.084 0.000 0.423 136 Q CB -2.331 26.442 28.738 0.058 0.000 5.293 136 Q HN 2.596 nan 8.270 nan 0.000 0.304 143 V N 0.260 120.205 119.914 0.051 0.000 2.630 143 V HA 0.746 4.866 4.120 -0.000 0.000 0.305 143 V C 0.695 176.823 176.094 0.057 0.000 1.046 143 V CA 0.327 62.656 62.300 0.048 0.000 0.934 143 V CB 2.042 33.880 31.823 0.026 0.000 1.003 143 V HN 0.520 nan 8.190 nan 0.000 0.451 144 S N 1.589 117.322 115.700 0.054 0.000 2.505 144 S HA 0.398 4.868 4.470 -0.000 0.000 0.273 144 S C 1.103 175.729 174.600 0.043 0.000 1.123 144 S CA 0.450 58.683 58.200 0.056 0.000 1.006 144 S CB 1.537 64.768 63.200 0.053 0.000 1.243 144 S HN 1.050 nan 8.310 nan 0.000 0.498 145 T N -2.501 112.081 114.554 0.047 0.000 3.009 145 T HA 0.549 4.899 4.350 -0.000 0.000 0.267 145 T C 0.965 175.690 174.700 0.042 0.000 0.942 145 T CA 0.960 63.084 62.100 0.040 0.000 0.883 145 T CB -0.219 68.674 68.868 0.043 0.000 1.192 145 T HN 1.713 nan 8.240 nan 0.000 0.524 146 G N 1.479 110.310 108.800 0.052 0.000 2.512 146 G HA2 0.089 4.049 3.960 -0.000 0.000 0.210 146 G HA3 0.089 4.049 3.960 -0.000 0.000 0.210 146 G C -1.275 173.682 174.900 0.095 0.000 1.295 146 G CA -0.428 44.708 45.100 0.060 0.000 0.934 146 G HN 0.713 nan 8.290 nan 0.000 0.554 147 L N 0.574 121.863 121.223 0.110 0.000 2.289 147 L HA 0.805 5.145 4.340 -0.000 0.000 0.285 147 L C 0.184 177.106 176.870 0.088 0.000 1.049 147 L CA -0.713 54.236 54.840 0.181 0.000 0.804 147 L CB 1.124 43.333 42.059 0.251 0.000 1.195 147 L HN 0.506 nan 8.230 nan 0.000 0.428 148 I N 4.476 125.072 120.570 0.042 0.000 2.355 148 I HA 0.312 4.482 4.170 -0.000 0.000 0.288 148 I C -0.225 175.721 176.117 -0.284 0.000 0.999 148 I CA -0.545 60.704 61.300 -0.086 0.000 1.163 148 I CB 1.334 39.302 38.000 -0.054 0.000 1.316 148 I HN 0.498 nan 8.210 nan 0.000 0.454 149 Q N 4.840 124.402 119.800 -0.396 0.000 2.323 149 Q HA 0.170 4.510 4.340 -0.000 0.000 0.257 149 Q C 0.282 176.050 176.000 -0.386 0.000 1.022 149 Q CA -0.172 55.236 55.803 -0.659 0.000 0.919 149 Q CB 0.932 29.325 28.738 -0.575 0.000 1.220 149 Q HN 0.535 nan 8.270 nan 0.000 0.427 150 N N 1.375 119.860 118.700 -0.358 0.000 2.354 150 N HA -0.028 4.712 4.740 -0.000 0.000 0.179 150 N C 1.130 176.565 175.510 -0.125 0.000 1.021 150 N CA 1.022 53.965 53.050 -0.180 0.000 0.887 150 N CB 0.306 38.719 38.487 -0.123 0.000 0.974 150 N HN 0.875 nan 8.380 nan 0.000 0.437 151 G N 0.613 109.319 108.800 -0.156 0.000 2.225 151 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.254 151 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.254 151 G C 0.251 175.220 174.900 0.115 0.000 0.988 151 G CA 0.611 45.687 45.100 -0.040 0.000 0.625 151 G HN 0.555 nan 8.290 nan 0.000 0.527 152 D N -1.521 118.943 120.400 0.107 0.000 2.336 152 D HA 0.303 4.943 4.640 -0.000 0.000 0.228 152 D C 0.759 177.265 176.300 0.344 0.000 1.120 152 D CA -0.640 53.469 54.000 0.182 0.000 0.839 152 D CB -0.426 40.428 40.800 0.091 0.000 0.932 152 D HN 0.616 nan 8.370 nan 0.000 0.509 153 W N 0.462 121.806 121.300 0.074 0.000 4.543 153 W HA -0.208 4.452 4.660 -0.000 0.000 0.375 153 W C -0.224 176.497 176.519 0.337 0.000 1.434 153 W CA 0.808 58.269 57.345 0.193 0.000 0.818 153 W CB -2.445 27.039 29.460 0.039 0.000 2.575 153 W HN 0.347 nan 8.180 nan 0.000 1.345 154 T N -3.019 111.777 114.554 0.404 0.000 2.885 154 T HA 0.755 5.105 4.350 -0.000 0.000 0.322 154 T C -0.449 174.373 174.700 0.203 0.000 1.387 154 T CA -1.033 61.300 62.100 0.388 0.000 1.041 154 T CB 2.019 70.982 68.868 0.160 0.000 1.287 154 T HN -0.067 nan 8.240 nan 0.000 0.491 155 F N 0.889 120.502 119.950 -0.562 0.000 2.629 155 F HA 0.867 5.394 4.527 -0.000 0.000 0.386 155 F C 0.475 175.631 175.800 -1.073 0.000 1.135 155 F CA -0.866 56.655 58.000 -0.798 0.000 1.116 155 F CB 1.133 39.590 39.000 -0.905 0.000 1.426 155 F HN 1.026 nan 8.300 nan 0.000 0.501 156 Q N -0.877 118.582 119.800 -0.569 0.000 2.756 156 Q HA 0.582 4.922 4.340 -0.000 0.000 0.295 156 Q C -1.770 174.351 176.000 0.201 0.000 0.903 156 Q CA -0.963 54.750 55.803 -0.149 0.000 0.768 156 Q CB 2.356 31.058 28.738 -0.060 0.000 1.472 156 Q HN 0.700 nan 8.270 nan 0.000 0.416 157 T N -0.933 113.806 114.554 0.310 0.000 3.289 157 T HA 0.571 4.921 4.350 -0.000 0.000 0.370 157 T C -2.024 172.769 174.700 0.155 0.000 1.546 157 T CA 0.066 62.302 62.100 0.227 0.000 1.144 157 T CB 1.118 70.153 68.868 0.279 0.000 1.379 157 T HN 1.276 nan 8.240 nan 0.000 0.478 158 L N 3.217 124.508 121.223 0.114 0.000 2.362 158 L HA 1.096 5.436 4.340 -0.000 0.000 0.275 158 L C 0.085 177.010 176.870 0.093 0.000 0.998 158 L CA -0.460 54.445 54.840 0.108 0.000 0.820 158 L CB 0.436 42.564 42.059 0.114 0.000 1.270 158 L HN 1.363 nan 8.230 nan 0.000 0.415 159 V N 1.476 121.453 119.914 0.105 0.000 2.876 159 V HA 1.117 5.237 4.120 -0.000 0.000 0.312 159 V C -0.033 176.229 176.094 0.280 0.000 1.085 159 V CA -0.298 62.086 62.300 0.140 0.000 0.945 159 V CB 1.560 33.430 31.823 0.078 0.000 1.017 159 V HN 2.689 nan 8.190 nan 0.000 0.428 160 M N 1.836 121.603 119.600 0.279 0.000 2.880 160 M HA 1.127 5.607 4.480 -0.000 0.000 0.269 160 M C -0.384 175.934 176.300 0.029 0.000 1.248 160 M CA 0.308 55.741 55.300 0.221 0.000 0.821 160 M CB 0.825 33.449 32.600 0.041 0.000 1.650 160 M HN 2.853 nan 8.290 nan 0.000 0.479 161 L N -3.230 117.857 121.223 -0.227 0.000 2.733 161 L HA 1.244 5.584 4.340 -0.000 0.000 0.296 161 L C 0.491 177.148 176.870 -0.355 0.000 0.801 161 L CA 1.168 55.846 54.840 -0.270 0.000 1.111 161 L CB -0.751 41.147 42.059 -0.270 0.000 1.668 161 L HN 3.381 nan 8.230 nan 0.000 0.339 166 R N -0.357 120.175 120.500 0.054 0.000 2.905 166 R HA 0.789 5.129 4.340 -0.000 0.000 0.273 166 R C 0.925 177.245 176.300 0.033 0.000 1.033 166 R CA 1.977 58.103 56.100 0.043 0.000 1.182 166 R CB -0.985 29.329 30.300 0.023 0.000 1.097 166 R HN 2.455 nan 8.270 nan 0.000 0.504 167 S N -2.466 113.245 115.700 0.018 0.000 2.644 167 S HA 0.460 4.930 4.470 -0.000 0.000 0.295 167 S C 0.826 175.422 174.600 -0.006 0.000 1.092 167 S CA 0.582 58.788 58.200 0.010 0.000 1.314 167 S CB -0.868 62.343 63.200 0.020 0.000 1.332 167 S HN 1.839 nan 8.310 nan 0.000 0.413 168 G N -0.463 108.334 108.800 -0.006 0.000 3.443 168 G HA2 0.615 4.575 3.960 -0.000 0.000 0.252 168 G HA3 0.615 4.575 3.960 -0.000 0.000 0.252 168 G C 0.256 175.150 174.900 -0.010 0.000 1.015 168 G CA 1.917 47.006 45.100 -0.018 0.000 0.891 168 G HN 1.548 nan 8.290 nan 0.000 0.510 169 E N 0.289 120.493 120.200 0.007 0.000 2.313 169 E HA 0.663 5.013 4.350 -0.000 0.000 0.272 169 E C 0.023 176.647 176.600 0.041 0.000 1.038 169 E CA -0.217 56.198 56.400 0.024 0.000 0.863 169 E CB 1.643 31.363 29.700 0.033 0.000 1.060 169 E HN 1.009 nan 8.360 nan 0.000 0.402 170 V N -2.853 117.095 119.914 0.056 0.000 2.769 170 V HA 0.957 5.077 4.120 -0.000 0.000 0.312 170 V C 0.301 176.492 176.094 0.162 0.000 1.058 170 V CA -0.340 62.018 62.300 0.097 0.000 0.952 170 V CB 0.682 32.539 31.823 0.057 0.000 1.019 170 V HN 1.368 nan 8.190 nan 0.000 0.445 171 Y N -0.121 120.336 120.300 0.263 0.000 2.457 171 Y HA 0.898 5.448 4.550 -0.000 0.000 0.333 171 Y C 0.270 176.395 175.900 0.374 0.000 1.119 171 Y CA -0.421 57.839 58.100 0.265 0.000 1.143 171 Y CB 1.976 40.517 38.460 0.136 0.000 1.230 171 Y HN 1.017 nan 8.280 nan 0.000 0.469 172 T N 1.248 116.078 114.554 0.461 0.000 2.982 172 T HA 0.367 4.717 4.350 -0.000 0.000 0.321 172 T C -1.468 173.431 174.700 0.332 0.000 1.229 172 T CA -0.429 61.917 62.100 0.411 0.000 1.044 172 T CB 1.144 70.141 68.868 0.215 0.000 1.184 172 T HN 1.143 nan 8.240 nan 0.000 0.477 173 c N 3.715 122.309 118.600 -0.010 0.000 2.246 173 c HA 0.767 5.337 4.570 -0.000 0.000 0.329 173 c C 0.641 174.562 174.090 -0.282 0.000 1.221 173 c CA -0.018 55.967 56.329 -0.574 0.000 1.697 173 c CB -1.270 40.744 42.510 -0.825 0.000 2.312 173 c HN 1.013 nan 8.230 nan 0.000 0.509 174 Q N 4.662 124.311 119.800 -0.251 0.000 2.303 174 Q HA 0.621 4.961 4.340 -0.000 0.000 0.257 174 Q C -0.864 175.029 176.000 -0.178 0.000 0.941 174 Q CA -0.306 55.408 55.803 -0.148 0.000 0.931 174 Q CB 1.219 29.904 28.738 -0.088 0.000 1.215 174 Q HN 0.847 nan 8.270 nan 0.000 0.437 175 V N 1.244 121.073 119.914 -0.142 0.000 2.555 175 V HA 0.873 4.993 4.120 -0.000 0.000 0.302 175 V C 0.220 176.255 176.094 -0.098 0.000 1.038 175 V CA -0.114 62.099 62.300 -0.146 0.000 0.887 175 V CB 1.489 33.219 31.823 -0.154 0.000 0.991 175 V HN 1.016 nan 8.190 nan 0.000 0.434 176 E N 2.910 123.055 120.200 -0.092 0.000 3.132 176 E HA 0.329 4.679 4.350 -0.000 0.000 0.241 176 E C -0.661 175.908 176.600 -0.051 0.000 1.196 176 E CA -0.582 55.780 56.400 -0.063 0.000 0.869 176 E CB 0.731 30.392 29.700 -0.064 0.000 1.387 176 E HN 0.838 nan 8.360 nan 0.000 0.393 177 H N 2.528 121.507 119.070 -0.151 0.000 2.483 177 H HA 0.388 4.944 4.556 -0.000 0.000 0.338 177 H C -2.003 173.266 175.328 -0.099 0.000 1.152 177 H CA -2.088 53.861 56.048 -0.165 0.000 1.264 177 H CB 2.478 32.101 29.762 -0.232 0.000 1.510 177 H HN 0.271 nan 8.280 nan 0.000 0.530 178 P HA -0.018 nan 4.420 nan 0.000 0.271 178 P C 0.288 177.440 177.300 -0.246 0.000 1.535 178 P CA 0.279 63.124 63.100 -0.424 0.000 0.820 178 P CB -0.231 31.203 31.700 -0.442 0.000 1.606 179 S N -1.617 114.045 115.700 -0.064 0.000 2.526 179 S HA 0.177 4.647 4.470 -0.000 0.000 0.220 179 S C 0.646 175.277 174.600 0.052 0.000 1.017 179 S CA -0.189 58.063 58.200 0.086 0.000 0.930 179 S CB -0.278 63.084 63.200 0.269 0.000 0.856 179 S HN 0.061 nan 8.310 nan 0.000 0.497 180 V N 0.500 120.427 119.914 0.020 0.000 2.656 180 V HA 0.659 4.779 4.120 -0.000 0.000 0.307 180 V C 0.870 176.955 176.094 -0.014 0.000 1.051 180 V CA -0.243 62.063 62.300 0.010 0.000 0.893 180 V CB 1.036 32.868 31.823 0.016 0.000 0.999 180 V HN 0.276 nan 8.190 nan 0.000 0.426 181 T N -0.520 114.028 114.554 -0.010 0.000 3.160 181 T HA 0.208 4.558 4.350 -0.000 0.000 0.257 181 T C 0.618 175.308 174.700 -0.016 0.000 1.147 181 T CA 0.587 62.678 62.100 -0.016 0.000 1.064 181 T CB -0.675 68.187 68.868 -0.009 0.000 0.949 181 T HN 1.428 nan 8.240 nan 0.000 0.526 182 S N 0.299 115.991 115.700 -0.014 0.000 2.533 182 S HA 0.586 5.056 4.470 -0.000 0.000 0.271 182 S C -3.354 171.237 174.600 -0.016 0.000 1.143 182 S CA -1.584 56.608 58.200 -0.014 0.000 0.891 182 S CB 1.739 64.934 63.200 -0.008 0.000 1.105 182 S HN 0.044 nan 8.310 nan 0.000 0.468 183 P HA 0.147 nan 4.420 nan 0.000 0.267 183 P C -0.791 176.495 177.300 -0.023 0.000 1.195 183 P CA -0.232 62.852 63.100 -0.028 0.000 0.773 183 P CB 0.461 32.143 31.700 -0.030 0.000 0.837 184 L N 1.471 122.673 121.223 -0.034 0.000 2.334 184 L HA 0.611 4.951 4.340 -0.000 0.000 0.272 184 L C 0.857 177.702 176.870 -0.041 0.000 1.020 184 L CA -0.232 54.589 54.840 -0.030 0.000 0.812 184 L CB 2.024 44.062 42.059 -0.036 0.000 1.264 184 L HN 0.607 nan 8.230 nan 0.000 0.439 185 T N -0.694 113.846 114.554 -0.023 0.000 2.792 185 T HA 0.765 5.115 4.350 -0.000 0.000 0.303 185 T C -1.136 173.571 174.700 0.012 0.000 1.310 185 T CA -0.721 61.369 62.100 -0.017 0.000 1.007 185 T CB 1.983 70.852 68.868 0.002 0.000 1.335 185 T HN 0.237 nan 8.240 nan 0.000 0.504 186 V N -0.343 119.595 119.914 0.039 0.000 2.737 186 V HA 0.765 4.885 4.120 -0.000 0.000 0.298 186 V C -0.266 175.923 176.094 0.158 0.000 1.163 186 V CA -0.554 61.801 62.300 0.091 0.000 0.925 186 V CB 1.059 32.940 31.823 0.096 0.000 1.037 186 V HN 1.432 nan 8.190 nan 0.000 0.433 187 E N 2.794 123.092 120.200 0.163 0.000 2.191 187 E HA 0.570 4.920 4.350 -0.000 0.000 0.278 187 E C -1.265 175.497 176.600 0.269 0.000 0.972 187 E CA -0.719 55.803 56.400 0.204 0.000 0.804 187 E CB 1.777 31.553 29.700 0.127 0.000 1.110 187 E HN 0.856 nan 8.360 nan 0.000 0.394 188 W N 2.306 123.676 121.300 0.118 0.000 2.316 188 W HA 0.566 5.226 4.660 -0.000 0.000 0.308 188 W C 0.450 177.001 176.519 0.055 0.000 1.106 188 W CA -0.321 57.078 57.345 0.090 0.000 1.262 188 W CB 0.410 29.922 29.460 0.086 0.000 1.233 188 W HN 0.996 nan 8.180 nan 0.000 0.447 189 R N 0.000 120.265 120.500 -0.392 0.000 2.786 189 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 189 R CA 0.000 55.842 56.100 -0.431 0.000 0.921 189 R CB 0.000 30.163 30.300 -0.228 0.000 0.687 189 R HN 0.000 nan 8.270 nan 0.000 0.535