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 1i12_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLPDGFYIRR MEEGDLEQVT ETLKVLTTVG TITPESFCKL IKYWNEATVW DATA SEQUENCE NXXXXKKIMQ YNPMVIVDKR TETVAATGNI IIERKIIHEL GLCGHIEDIA DATA SEQUENCE VNSKYQGQGL GKLLIDQLVT IGFDYGCYKI ILDCDEKNVK FYEKCGFSNA DATA SEQUENCE GVEMQIRK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.617 174.600 0.029 0.000 1.055 2 S CA 0.000 58.216 58.200 0.027 0.000 1.107 2 S CB 0.000 63.219 63.200 0.032 0.000 0.593 3 L N 1.532 122.783 121.223 0.047 0.000 2.464 3 L HA 0.457 4.796 4.340 -0.000 0.000 0.264 3 L C -1.962 174.952 176.870 0.073 0.000 1.199 3 L CA -1.822 53.047 54.840 0.049 0.000 0.818 3 L CB 0.092 42.209 42.059 0.097 0.000 1.102 3 L HN 0.547 nan 8.230 nan 0.000 0.473 4 P HA 0.036 nan 4.420 nan 0.000 0.269 4 P C -1.231 176.210 177.300 0.236 0.000 1.215 4 P CA -0.407 62.754 63.100 0.103 0.000 0.780 4 P CB 0.293 32.011 31.700 0.029 0.000 0.898 5 D N 0.938 121.447 120.400 0.182 0.000 2.525 5 D HA 0.243 4.882 4.640 -0.000 0.000 0.235 5 D C 1.610 178.044 176.300 0.223 0.000 1.137 5 D CA 1.840 55.940 54.000 0.165 0.000 0.868 5 D CB 0.024 40.888 40.800 0.106 0.000 1.180 5 D HN 0.685 nan 8.370 nan 0.000 0.465 6 G N 1.027 109.911 108.800 0.140 0.000 2.213 6 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.236 6 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.236 6 G C 0.050 174.870 174.900 -0.134 0.000 0.991 6 G CA -0.412 44.687 45.100 -0.003 0.000 0.629 6 G HN 0.383 nan 8.290 nan 0.000 0.517 7 F N 0.720 120.731 119.950 0.102 0.000 2.508 7 F HA 0.767 5.294 4.527 -0.001 0.000 0.325 7 F C 0.224 176.117 175.800 0.155 0.000 1.090 7 F CA -1.191 56.857 58.000 0.080 0.000 0.945 7 F CB 1.617 40.623 39.000 0.009 0.000 1.156 7 F HN 0.320 nan 8.300 nan 0.000 0.463 8 Y N 1.382 121.760 120.300 0.129 0.000 2.609 8 Y HA 0.813 5.362 4.550 -0.001 0.000 0.342 8 Y C -1.744 174.195 175.900 0.065 0.000 1.058 8 Y CA -1.935 56.213 58.100 0.079 0.000 1.055 8 Y CB 1.280 39.762 38.460 0.036 0.000 1.292 8 Y HN 0.590 nan 8.280 nan 0.000 0.476 9 I N 3.198 123.805 120.570 0.062 0.000 2.530 9 I HA 0.721 4.891 4.170 -0.000 0.000 0.297 9 I C -1.058 175.091 176.117 0.053 0.000 1.011 9 I CA -0.992 60.284 61.300 -0.041 0.000 1.107 9 I CB 1.437 39.440 38.000 0.005 0.000 1.285 9 I HN 1.008 nan 8.210 nan 0.000 0.436 10 R N 4.966 125.467 120.500 0.002 0.000 2.716 10 R HA 0.521 4.861 4.340 -0.000 0.000 0.271 10 R C -1.279 175.050 176.300 0.047 0.000 1.028 10 R CA -1.100 55.048 56.100 0.079 0.000 0.883 10 R CB 0.876 31.287 30.300 0.185 0.000 1.250 10 R HN 0.469 nan 8.270 nan 0.000 0.465 11 R N 1.096 121.634 120.500 0.064 0.000 2.623 11 R HA 0.061 4.401 4.340 -0.000 0.000 0.271 11 R C 0.214 176.566 176.300 0.087 0.000 1.043 11 R CA -0.024 56.116 56.100 0.066 0.000 1.083 11 R CB 0.538 30.880 30.300 0.070 0.000 0.974 11 R HN 0.576 nan 8.270 nan 0.000 0.436 12 M N 2.345 122.013 119.600 0.113 0.000 2.252 12 M HA -0.007 4.472 4.480 -0.000 0.000 0.333 12 M C -0.434 175.956 176.300 0.150 0.000 1.111 12 M CA 1.170 56.564 55.300 0.156 0.000 1.140 12 M CB 0.492 33.239 32.600 0.246 0.000 1.538 12 M HN 0.513 nan 8.290 nan 0.000 0.448 13 E N 1.792 122.088 120.200 0.160 0.000 2.320 13 E HA 0.162 4.511 4.350 -0.000 0.000 0.264 13 E C 0.004 176.728 176.600 0.207 0.000 0.923 13 E CA -0.712 55.769 56.400 0.135 0.000 0.796 13 E CB 1.473 31.241 29.700 0.113 0.000 1.262 13 E HN 0.651 nan 8.360 nan 0.000 0.428 14 E N 0.560 120.849 120.200 0.148 0.000 2.118 14 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 14 E C 1.766 178.546 176.600 0.299 0.000 0.992 14 E CA 1.445 57.984 56.400 0.232 0.000 0.804 14 E CB -0.215 29.550 29.700 0.108 0.000 0.741 14 E HN 0.693 nan 8.360 nan 0.000 0.458 15 G N 0.667 109.569 108.800 0.170 0.000 2.559 15 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.216 15 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.216 15 G C 0.699 175.648 174.900 0.081 0.000 1.126 15 G CA 0.572 45.736 45.100 0.106 0.000 0.778 15 G HN 0.118 nan 8.290 nan 0.000 0.543 16 D N 0.041 120.524 120.400 0.138 0.000 2.349 16 D HA 0.004 4.644 4.640 -0.000 0.000 0.224 16 D C 2.215 178.462 176.300 -0.088 0.000 1.029 16 D CA -0.226 53.817 54.000 0.071 0.000 0.879 16 D CB 0.340 41.226 40.800 0.143 0.000 0.906 16 D HN 0.217 nan 8.370 nan 0.000 0.528 17 L N 1.512 122.561 121.223 -0.288 0.000 1.997 17 L HA -0.211 4.129 4.340 -0.000 0.000 0.216 17 L C 2.104 178.728 176.870 -0.409 0.000 1.074 17 L CA 1.933 56.307 54.840 -0.777 0.000 0.763 17 L CB -0.472 41.104 42.059 -0.805 0.000 0.890 17 L HN -0.075 nan 8.230 nan 0.000 0.434 18 E N -0.628 119.436 120.200 -0.226 0.000 2.051 18 E HA -0.252 4.097 4.350 -0.000 0.000 0.192 18 E C 2.078 178.615 176.600 -0.104 0.000 0.991 18 E CA 1.785 58.099 56.400 -0.144 0.000 0.799 18 E CB -0.184 29.464 29.700 -0.088 0.000 0.748 18 E HN 0.711 nan 8.360 nan 0.000 0.449 19 Q N -0.081 119.672 119.800 -0.078 0.000 2.119 19 Q HA -0.081 4.259 4.340 -0.000 0.000 0.201 19 Q C 2.399 178.375 176.000 -0.040 0.000 0.972 19 Q CA 1.286 57.063 55.803 -0.043 0.000 0.847 19 Q CB 0.079 28.802 28.738 -0.025 0.000 0.903 19 Q HN 0.182 nan 8.270 nan 0.000 0.433 20 V N 0.577 120.458 119.914 -0.056 0.000 2.427 20 V HA -0.217 3.902 4.120 -0.000 0.000 0.248 20 V C 2.179 178.253 176.094 -0.033 0.000 1.051 20 V CA 1.964 64.254 62.300 -0.018 0.000 1.048 20 V CB -0.619 31.222 31.823 0.031 0.000 0.666 20 V HN 0.411 nan 8.190 nan 0.000 0.456 21 T N -0.558 113.937 114.554 -0.098 0.000 2.684 21 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 21 T C 1.913 176.590 174.700 -0.038 0.000 1.036 21 T CA 1.441 63.493 62.100 -0.080 0.000 1.148 21 T CB -0.224 68.569 68.868 -0.125 0.000 0.863 21 T HN 0.404 nan 8.240 nan 0.000 0.436 22 E N 0.756 120.934 120.200 -0.036 0.000 2.106 22 E HA -0.059 4.291 4.350 -0.000 0.000 0.192 22 E C 2.491 179.092 176.600 0.001 0.000 0.984 22 E CA 1.059 57.450 56.400 -0.015 0.000 0.806 22 E CB -0.627 29.066 29.700 -0.011 0.000 0.750 22 E HN 0.460 nan 8.360 nan 0.000 0.458 23 T N 1.647 116.204 114.554 0.005 0.000 2.777 23 T HA -0.052 4.297 4.350 -0.000 0.000 0.266 23 T C 2.074 176.785 174.700 0.018 0.000 1.040 23 T CA 0.656 62.766 62.100 0.017 0.000 1.141 23 T CB -0.185 68.693 68.868 0.016 0.000 0.868 23 T HN 0.097 nan 8.240 nan 0.000 0.444 24 L N 0.509 121.746 121.223 0.022 0.000 2.265 24 L HA -0.031 4.308 4.340 -0.000 0.000 0.215 24 L C 2.410 179.293 176.870 0.022 0.000 1.117 24 L CA 1.051 55.910 54.840 0.032 0.000 0.782 24 L CB -0.427 41.661 42.059 0.049 0.000 0.914 24 L HN 0.220 nan 8.230 nan 0.000 0.441 25 K N -0.611 119.796 120.400 0.012 0.000 2.360 25 K HA -0.123 4.197 4.320 -0.000 0.000 0.201 25 K C 1.910 178.514 176.600 0.007 0.000 1.046 25 K CA 0.645 56.937 56.287 0.008 0.000 0.945 25 K CB -0.080 32.420 32.500 0.002 0.000 0.750 25 K HN 0.137 nan 8.250 nan 0.000 0.464 26 V N 1.039 120.957 119.914 0.007 0.000 2.970 26 V HA -0.119 4.001 4.120 -0.000 0.000 0.260 26 V C 1.479 177.573 176.094 -0.001 0.000 1.100 26 V CA 1.027 63.326 62.300 -0.000 0.000 1.122 26 V CB 0.004 31.825 31.823 -0.004 0.000 0.721 26 V HN 0.229 nan 8.190 nan 0.000 0.483 27 L N -0.806 120.422 121.223 0.008 0.000 2.347 27 L HA 0.416 4.756 4.340 -0.000 0.000 0.196 27 L C 1.073 177.953 176.870 0.018 0.000 1.072 27 L CA 2.046 56.894 54.840 0.014 0.000 0.817 27 L CB 0.643 42.718 42.059 0.025 0.000 1.029 27 L HN 0.398 nan 8.230 nan 0.000 0.478 28 T N -2.710 111.857 114.554 0.021 0.000 2.661 28 T HA 0.275 4.625 4.350 -0.000 0.000 0.305 28 T C -1.051 173.661 174.700 0.020 0.000 1.441 28 T CA -0.253 61.860 62.100 0.021 0.000 0.999 28 T CB 0.779 69.665 68.868 0.028 0.000 1.650 28 T HN 0.029 nan 8.240 nan 0.000 0.489 29 T N 1.888 116.453 114.554 0.019 0.000 2.870 29 T HA 0.357 4.707 4.350 -0.000 0.000 0.300 29 T C 1.203 175.915 174.700 0.019 0.000 0.989 29 T CA -0.248 61.861 62.100 0.015 0.000 1.139 29 T CB 1.043 69.919 68.868 0.013 0.000 0.920 29 T HN 0.410 nan 8.240 nan 0.000 0.537 30 V N 2.289 122.211 119.914 0.013 0.000 2.690 30 V HA 0.404 4.523 4.120 -0.000 0.000 0.240 30 V C 1.552 177.650 176.094 0.006 0.000 1.078 30 V CA 1.053 63.361 62.300 0.014 0.000 1.102 30 V CB -1.125 30.700 31.823 0.004 0.000 0.800 30 V HN 1.297 nan 8.190 nan 0.000 0.479 31 G N 0.537 109.336 108.800 -0.001 0.000 2.615 31 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 31 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 31 G C -0.154 174.738 174.900 -0.013 0.000 1.339 31 G CA -0.232 44.865 45.100 -0.005 0.000 0.884 31 G HN 0.312 nan 8.290 nan 0.000 0.559 32 T N 0.941 115.488 114.554 -0.012 0.000 2.743 32 T HA 0.602 4.951 4.350 -0.000 0.000 0.293 32 T C 0.335 175.024 174.700 -0.018 0.000 0.945 32 T CA 0.256 62.345 62.100 -0.018 0.000 1.030 32 T CB 0.485 69.345 68.868 -0.015 0.000 0.912 32 T HN 0.585 nan 8.240 nan 0.000 0.483 33 I N 3.441 123.993 120.570 -0.029 0.000 2.478 33 I HA 0.285 4.455 4.170 -0.000 0.000 0.287 33 I C 0.784 176.884 176.117 -0.028 0.000 1.042 33 I CA -0.939 60.347 61.300 -0.023 0.000 1.067 33 I CB 2.162 40.145 38.000 -0.028 0.000 1.233 33 I HN 0.611 nan 8.210 nan 0.000 0.431 34 T N 2.208 116.758 114.554 -0.007 0.000 2.904 34 T HA 0.314 4.664 4.350 -0.000 0.000 0.290 34 T C -2.026 172.686 174.700 0.019 0.000 1.018 34 T CA -1.664 60.433 62.100 -0.004 0.000 1.075 34 T CB 1.514 70.381 68.868 -0.001 0.000 0.986 34 T HN 0.256 nan 8.240 nan 0.000 0.523 35 P HA -0.098 nan 4.420 nan 0.000 0.216 35 P C 1.471 178.815 177.300 0.073 0.000 1.150 35 P CA 1.036 64.164 63.100 0.047 0.000 0.837 35 P CB 0.111 31.824 31.700 0.021 0.000 0.786 36 E N -0.449 119.773 120.200 0.036 0.000 2.051 36 E HA -0.161 4.188 4.350 -0.000 0.000 0.192 36 E C 1.793 178.402 176.600 0.015 0.000 0.991 36 E CA 1.683 58.095 56.400 0.021 0.000 0.799 36 E CB -0.445 29.258 29.700 0.005 0.000 0.748 36 E HN 0.070 nan 8.360 nan 0.000 0.449 37 S N 0.024 115.736 115.700 0.019 0.000 2.368 37 S HA -0.134 4.336 4.470 -0.000 0.000 0.225 37 S C 1.517 176.119 174.600 0.003 0.000 1.030 37 S CA 1.095 59.294 58.200 -0.002 0.000 0.999 37 S CB -0.437 62.765 63.200 0.003 0.000 0.844 37 S HN 0.369 nan 8.310 nan 0.000 0.459 38 F N 1.483 121.368 119.950 -0.108 0.000 2.186 38 F HA -0.117 4.409 4.527 -0.000 0.000 0.299 38 F C 2.616 178.335 175.800 -0.134 0.000 1.090 38 F CA 0.677 58.591 58.000 -0.142 0.000 1.307 38 F CB -0.737 38.200 39.000 -0.106 0.000 1.019 38 F HN 0.314 nan 8.300 nan 0.000 0.489 39 C N 1.199 120.492 119.300 -0.013 0.000 2.413 39 C HA -0.175 4.284 4.460 -0.000 0.000 0.277 39 C C 2.733 177.628 174.990 -0.158 0.000 1.265 39 C CA 1.552 60.518 59.018 -0.087 0.000 1.752 39 C CB -1.280 26.456 27.740 -0.006 0.000 1.998 39 C HN 0.480 nan 8.230 nan 0.000 0.489 40 K N 0.083 120.402 120.400 -0.136 0.000 2.097 40 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 40 K C 1.873 178.350 176.600 -0.206 0.000 1.050 40 K CA 1.392 57.599 56.287 -0.132 0.000 0.938 40 K CB -0.429 32.010 32.500 -0.101 0.000 0.718 40 K HN 0.507 nan 8.250 nan 0.000 0.442 41 L N 1.423 122.439 121.223 -0.345 0.000 2.046 41 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 41 L C 1.933 178.398 176.870 -0.676 0.000 1.077 41 L CA 1.502 56.001 54.840 -0.568 0.000 0.747 41 L CB -0.198 41.395 42.059 -0.776 0.000 0.896 41 L HN 0.106 nan 8.230 nan 0.000 0.432 42 I N -0.125 120.063 120.570 -0.637 0.000 2.315 42 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 42 I C 2.471 178.499 176.117 -0.148 0.000 1.117 42 I CA 1.293 62.347 61.300 -0.410 0.000 1.404 42 I CB -1.131 36.618 38.000 -0.419 0.000 1.071 42 I HN 0.456 nan 8.210 nan 0.000 0.419 43 K N 0.386 120.711 120.400 -0.125 0.000 2.057 43 K HA -0.252 4.068 4.320 -0.000 0.000 0.206 43 K C 2.435 179.062 176.600 0.044 0.000 1.050 43 K CA 1.393 57.664 56.287 -0.026 0.000 0.935 43 K CB -0.280 32.206 32.500 -0.023 0.000 0.715 43 K HN 0.167 nan 8.250 nan 0.000 0.439 44 Y N 0.148 120.385 120.300 -0.104 0.000 2.145 44 Y HA -0.225 4.325 4.550 -0.000 0.000 0.286 44 Y C 1.629 177.574 175.900 0.075 0.000 1.145 44 Y CA 1.482 59.555 58.100 -0.045 0.000 1.148 44 Y CB -0.548 37.838 38.460 -0.123 0.000 0.981 44 Y HN 0.144 nan 8.280 nan 0.000 0.507 45 W N 0.884 121.923 121.300 -0.435 0.000 2.392 45 W HA -0.143 4.517 4.660 -0.001 0.000 0.279 45 W C 1.591 177.979 176.519 -0.217 0.000 1.225 45 W CA 1.280 58.326 57.345 -0.499 0.000 1.233 45 W CB -1.089 28.135 29.460 -0.394 0.000 1.122 45 W HN 0.206 nan 8.180 nan 0.000 0.561 46 N N -0.390 118.351 118.700 0.068 0.000 2.336 46 N HA -0.035 4.705 4.740 -0.000 0.000 0.189 46 N C 1.135 176.666 175.510 0.034 0.000 1.113 46 N CA 0.655 53.736 53.050 0.052 0.000 0.858 46 N CB 0.076 38.592 38.487 0.048 0.000 0.970 46 N HN 0.371 nan 8.380 nan 0.000 0.471 47 E N -0.341 119.872 120.200 0.021 0.000 2.421 47 E HA 0.251 4.601 4.350 -0.000 0.000 0.209 47 E C 0.129 176.749 176.600 0.033 0.000 0.871 47 E CA -0.167 56.257 56.400 0.039 0.000 1.064 47 E CB 0.556 30.299 29.700 0.071 0.000 1.075 47 E HN 0.100 nan 8.360 nan 0.000 0.513 48 A N 2.533 125.342 122.820 -0.018 0.000 2.491 48 A HA 0.228 4.547 4.320 -0.000 0.000 0.261 48 A C 0.417 178.004 177.584 0.005 0.000 1.101 48 A CA 0.224 52.263 52.037 0.004 0.000 0.772 48 A CB -0.342 18.600 19.000 -0.098 0.000 1.043 48 A HN 0.140 nan 8.150 nan 0.000 0.501 49 T N -0.389 114.178 114.554 0.021 0.000 2.908 49 T HA 0.624 4.974 4.350 -0.000 0.000 0.290 49 T C -0.495 174.205 174.700 0.000 0.000 1.034 49 T CA -0.788 61.304 62.100 -0.012 0.000 1.010 49 T CB 1.421 70.292 68.868 0.004 0.000 1.068 49 T HN 0.442 nan 8.240 nan 0.000 0.481 50 V N 2.519 122.399 119.914 -0.056 0.000 2.407 50 V HA 0.308 4.428 4.120 -0.000 0.000 0.278 50 V C -0.030 176.086 176.094 0.036 0.000 1.037 50 V CA -1.106 61.184 62.300 -0.016 0.000 0.900 50 V CB 0.764 32.521 31.823 -0.111 0.000 0.983 50 V HN 0.983 nan 8.190 nan 0.000 0.459 51 W N 7.549 128.824 121.300 -0.041 0.000 2.343 51 W HA 0.262 4.922 4.660 -0.000 0.000 0.337 51 W C 0.227 176.729 176.519 -0.029 0.000 1.320 51 W CA 0.358 57.688 57.345 -0.025 0.000 1.290 51 W CB 0.009 29.463 29.460 -0.010 0.000 1.206 51 W HN 0.905 nan 8.180 nan 0.000 0.565 58 K N 2.026 122.446 120.400 0.033 0.000 2.297 58 K HA 0.596 4.916 4.320 -0.000 0.000 0.286 58 K C -0.616 175.979 176.600 -0.009 0.000 1.053 58 K CA -0.430 55.862 56.287 0.008 0.000 0.940 58 K CB 0.225 32.743 32.500 0.029 0.000 1.019 58 K HN 0.554 nan 8.250 nan 0.000 0.475 59 I N 5.903 126.371 120.570 -0.170 0.000 2.330 59 I HA 0.183 4.352 4.170 -0.000 0.000 0.289 59 I C -0.252 175.640 176.117 -0.375 0.000 1.001 59 I CA -0.863 60.120 61.300 -0.528 0.000 1.193 59 I CB 1.420 39.038 38.000 -0.635 0.000 1.345 59 I HN 0.472 nan 8.210 nan 0.000 0.461 60 M N 5.516 124.955 119.600 -0.268 0.000 2.185 60 M HA 0.130 4.610 4.480 -0.000 0.000 0.357 60 M C 1.116 177.305 176.300 -0.184 0.000 1.260 60 M CA 0.291 55.527 55.300 -0.107 0.000 1.124 60 M CB 0.904 33.529 32.600 0.041 0.000 1.600 60 M HN 0.652 nan 8.290 nan 0.000 0.467 61 Q N 2.888 122.592 119.800 -0.160 0.000 2.084 61 Q HA -0.111 4.228 4.340 -0.000 0.000 0.202 61 Q C -0.614 175.122 176.000 -0.440 0.000 0.978 61 Q CA 1.538 57.174 55.803 -0.279 0.000 0.844 61 Q CB 0.308 28.895 28.738 -0.250 0.000 0.898 61 Q HN 0.621 nan 8.270 nan 0.000 0.426 62 Y N 0.249 120.381 120.300 -0.281 0.000 2.387 62 Y HA 0.363 4.913 4.550 -0.001 0.000 0.336 62 Y C -0.335 175.383 175.900 -0.303 0.000 1.067 62 Y CA -0.852 56.986 58.100 -0.436 0.000 1.114 62 Y CB 1.466 39.406 38.460 -0.866 0.000 1.208 62 Y HN -0.004 nan 8.280 nan 0.000 0.458 63 N N 4.053 122.663 118.700 -0.150 0.000 2.711 63 N HA 0.154 4.894 4.740 -0.000 0.000 0.263 63 N C -3.212 172.231 175.510 -0.112 0.000 1.667 63 N CA -1.168 51.840 53.050 -0.070 0.000 0.785 63 N CB 1.646 40.133 38.487 0.000 0.000 1.231 63 N HN 0.329 nan 8.380 nan 0.000 0.503 64 P HA 0.247 nan 4.420 nan 0.000 0.282 64 P C -0.361 176.946 177.300 0.011 0.000 1.262 64 P CA -0.183 62.858 63.100 -0.098 0.000 0.773 64 P CB 0.999 32.654 31.700 -0.075 0.000 0.879 65 M N 3.184 122.792 119.600 0.015 0.000 2.602 65 M HA 0.452 4.931 4.480 -0.000 0.000 0.312 65 M C -0.124 176.188 176.300 0.020 0.000 1.181 65 M CA -1.101 54.209 55.300 0.016 0.000 0.910 65 M CB 2.354 34.951 32.600 -0.005 0.000 1.723 65 M HN 0.156 nan 8.290 nan 0.000 0.459 66 V N 0.188 120.099 119.914 -0.006 0.000 2.735 66 V HA 0.689 4.809 4.120 -0.000 0.000 0.310 66 V C -0.628 175.398 176.094 -0.113 0.000 1.061 66 V CA -0.801 61.474 62.300 -0.041 0.000 0.913 66 V CB 2.167 33.968 31.823 -0.037 0.000 1.005 66 V HN 0.785 nan 8.190 nan 0.000 0.428 67 I N 3.653 124.151 120.570 -0.120 0.000 2.336 67 I HA 0.538 4.708 4.170 -0.000 0.000 0.292 67 I C -0.592 175.398 176.117 -0.212 0.000 0.991 67 I CA -0.754 60.455 61.300 -0.152 0.000 1.227 67 I CB 1.920 39.874 38.000 -0.078 0.000 1.366 67 I HN 0.457 nan 8.210 nan 0.000 0.466 68 V N 4.946 124.640 119.914 -0.367 0.000 2.495 68 V HA 0.192 4.311 4.120 -0.000 0.000 0.298 68 V C -0.247 175.666 176.094 -0.302 0.000 1.031 68 V CA -0.665 61.407 62.300 -0.379 0.000 0.871 68 V CB 1.918 33.380 31.823 -0.601 0.000 0.988 68 V HN 0.620 nan 8.190 nan 0.000 0.432 69 D N 3.810 124.009 120.400 -0.335 0.000 2.374 69 D HA 0.118 4.758 4.640 -0.000 0.000 0.240 69 D C 0.999 177.136 176.300 -0.270 0.000 1.229 69 D CA -0.231 53.416 54.000 -0.589 0.000 0.895 69 D CB 1.334 41.894 40.800 -0.401 0.000 1.046 69 D HN 0.489 nan 8.370 nan 0.000 0.498 70 K N 4.027 124.317 120.400 -0.182 0.000 2.152 70 K HA -0.172 4.148 4.320 -0.000 0.000 0.206 70 K C 1.863 178.438 176.600 -0.042 0.000 1.048 70 K CA 1.246 57.532 56.287 -0.002 0.000 0.933 70 K CB -0.066 32.468 32.500 0.057 0.000 0.721 70 K HN 0.377 nan 8.250 nan 0.000 0.447 71 R N -0.387 120.058 120.500 -0.093 0.000 2.103 71 R HA -0.114 4.226 4.340 -0.000 0.000 0.242 71 R C 0.831 177.116 176.300 -0.024 0.000 1.142 71 R CA 2.095 58.164 56.100 -0.052 0.000 0.960 71 R CB -0.284 29.982 30.300 -0.057 0.000 0.858 71 R HN 0.449 nan 8.270 nan 0.000 0.439 72 T N -2.597 111.944 114.554 -0.021 0.000 3.145 72 T HA 0.202 4.552 4.350 -0.000 0.000 0.281 72 T C -0.421 174.283 174.700 0.006 0.000 1.003 72 T CA -0.420 61.682 62.100 0.004 0.000 0.901 72 T CB 0.554 69.438 68.868 0.026 0.000 1.112 72 T HN 0.204 nan 8.240 nan 0.000 0.535 73 E N 1.045 121.243 120.200 -0.003 0.000 2.360 73 E HA -0.137 4.213 4.350 -0.000 0.000 0.238 73 E C -0.720 175.875 176.600 -0.008 0.000 1.186 73 E CA 0.783 57.187 56.400 0.007 0.000 0.719 73 E CB -2.338 27.376 29.700 0.024 0.000 1.236 73 E HN 0.621 nan 8.360 nan 0.000 0.386 74 T N 0.111 114.648 114.554 -0.028 0.000 2.795 74 T HA 0.384 4.734 4.350 -0.000 0.000 0.282 74 T C 0.516 175.154 174.700 -0.104 0.000 0.980 74 T CA -0.562 61.526 62.100 -0.019 0.000 1.012 74 T CB 2.032 70.945 68.868 0.074 0.000 0.936 74 T HN -0.042 nan 8.240 nan 0.000 0.457 75 V N 3.604 123.468 119.914 -0.082 0.000 2.446 75 V HA 0.231 4.351 4.120 -0.000 0.000 0.276 75 V C 1.230 177.218 176.094 -0.178 0.000 1.030 75 V CA 0.188 62.416 62.300 -0.119 0.000 1.033 75 V CB 0.395 32.183 31.823 -0.059 0.000 0.993 75 V HN 1.151 nan 8.190 nan 0.000 0.477 76 A N 4.538 127.163 122.820 -0.325 0.000 2.044 76 A HA 0.714 5.034 4.320 -0.000 0.000 0.213 76 A C 0.987 178.455 177.584 -0.192 0.000 1.169 76 A CA 0.921 52.636 52.037 -0.537 0.000 0.724 76 A CB 0.182 18.677 19.000 -0.842 0.000 0.840 76 A HN 1.197 nan 8.150 nan 0.000 0.463 77 A N -2.374 120.370 122.820 -0.126 0.000 2.608 77 A HA 0.648 4.968 4.320 -0.000 0.000 0.292 77 A C -0.563 177.000 177.584 -0.036 0.000 1.066 77 A CA 0.264 52.265 52.037 -0.060 0.000 0.676 77 A CB 0.660 19.623 19.000 -0.061 0.000 1.277 77 A HN 0.471 nan 8.150 nan 0.000 0.413 78 T N -0.830 113.722 114.554 -0.004 0.000 2.900 78 T HA 0.805 5.155 4.350 -0.000 0.000 0.303 78 T C -0.313 174.407 174.700 0.033 0.000 1.142 78 T CA 0.328 62.441 62.100 0.022 0.000 1.007 78 T CB 1.718 70.619 68.868 0.055 0.000 1.156 78 T HN 2.269 nan 8.240 nan 0.000 0.490 79 G N 2.230 111.050 108.800 0.034 0.000 2.623 79 G HA2 0.576 4.536 3.960 -0.000 0.000 0.290 79 G HA3 0.576 4.536 3.960 -0.000 0.000 0.290 79 G C -1.995 172.909 174.900 0.007 0.000 1.437 79 G CA -0.564 44.555 45.100 0.032 0.000 0.798 79 G HN 0.753 nan 8.290 nan 0.000 0.488 80 N N -0.815 117.877 118.700 -0.014 0.000 2.329 80 N HA 0.658 5.398 4.740 -0.000 0.000 0.282 80 N C -1.709 173.760 175.510 -0.069 0.000 1.198 80 N CA -0.632 52.374 53.050 -0.072 0.000 0.790 80 N CB 2.411 40.825 38.487 -0.120 0.000 1.579 80 N HN 0.643 nan 8.380 nan 0.000 0.475 81 I N 2.162 122.676 120.570 -0.093 0.000 2.499 81 I HA 0.480 4.650 4.170 -0.000 0.000 0.288 81 I C -1.333 174.709 176.117 -0.125 0.000 1.048 81 I CA -0.759 60.495 61.300 -0.078 0.000 1.062 81 I CB 1.071 39.035 38.000 -0.059 0.000 1.238 81 I HN 0.398 nan 8.210 nan 0.000 0.426 82 I N 8.448 128.936 120.570 -0.137 0.000 2.377 82 I HA 0.374 4.544 4.170 -0.000 0.000 0.293 82 I C -0.285 175.761 176.117 -0.118 0.000 0.987 82 I CA -0.419 60.718 61.300 -0.271 0.000 1.185 82 I CB 1.398 39.187 38.000 -0.352 0.000 1.341 82 I HN 0.293 nan 8.210 nan 0.000 0.455 83 I N 5.589 126.053 120.570 -0.176 0.000 2.336 83 I HA 0.370 4.539 4.170 -0.000 0.000 0.292 83 I C 0.161 176.235 176.117 -0.072 0.000 0.991 83 I CA -0.467 60.781 61.300 -0.087 0.000 1.227 83 I CB 1.127 39.032 38.000 -0.157 0.000 1.366 83 I HN 0.636 nan 8.210 nan 0.000 0.466 84 E N 5.907 126.126 120.200 0.032 0.000 2.210 84 E HA 0.434 4.784 4.350 -0.000 0.000 0.266 84 E C -0.846 175.802 176.600 0.081 0.000 0.883 84 E CA -0.921 55.515 56.400 0.060 0.000 0.761 84 E CB 2.036 31.840 29.700 0.175 0.000 1.156 84 E HN 0.485 nan 8.360 nan 0.000 0.412 85 R N 3.580 124.131 120.500 0.086 0.000 2.312 85 R HA 0.325 4.665 4.340 -0.000 0.000 0.311 85 R C -0.795 175.592 176.300 0.145 0.000 1.004 85 R CA -0.092 56.084 56.100 0.127 0.000 0.902 85 R CB 0.805 31.204 30.300 0.166 0.000 1.073 85 R HN 0.421 nan 8.270 nan 0.000 0.457 86 K N 3.435 123.935 120.400 0.168 0.000 2.354 86 K HA 0.411 4.731 4.320 -0.000 0.000 0.238 86 K C 0.565 177.248 176.600 0.138 0.000 1.068 86 K CA -0.899 55.483 56.287 0.158 0.000 0.925 86 K CB 1.216 33.838 32.500 0.204 0.000 1.286 86 K HN 0.453 nan 8.250 nan 0.000 0.500 87 I N 1.053 121.686 120.570 0.106 0.000 2.628 87 I HA 0.005 4.175 4.170 -0.000 0.000 0.255 87 I C 1.120 177.266 176.117 0.048 0.000 1.119 87 I CA 0.164 61.509 61.300 0.075 0.000 1.448 87 I CB 0.219 38.249 38.000 0.050 0.000 1.133 87 I HN 0.526 nan 8.210 nan 0.000 0.438 88 I N -0.606 119.991 120.570 0.045 0.000 3.045 88 I HA -0.076 4.094 4.170 -0.000 0.000 0.288 88 I C 0.317 176.406 176.117 -0.046 0.000 1.238 88 I CA 0.049 61.331 61.300 -0.030 0.000 1.396 88 I CB -0.022 37.982 38.000 0.008 0.000 1.355 88 I HN 0.367 nan 8.210 nan 0.000 0.601 89 H N 1.786 120.720 119.070 -0.226 0.000 2.770 89 H HA -0.146 4.410 4.556 -0.001 0.000 0.309 89 H C -0.201 175.026 175.328 -0.169 0.000 1.206 89 H CA 0.935 56.791 56.048 -0.320 0.000 1.147 89 H CB -1.585 27.693 29.762 -0.806 0.000 1.422 89 H HN 0.910 nan 8.280 nan 0.000 0.420 90 E N -0.397 119.775 120.200 -0.046 0.000 2.240 90 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 90 E C 0.328 176.952 176.600 0.041 0.000 1.385 90 E CA 0.601 57.000 56.400 -0.003 0.000 0.686 90 E CB -0.997 28.698 29.700 -0.008 0.000 1.125 90 E HN 0.570 nan 8.360 nan 0.000 0.359 91 L N -1.865 119.398 121.223 0.067 0.000 3.601 91 L HA -0.254 4.086 4.340 -0.000 0.000 0.469 91 L C 1.014 177.953 176.870 0.115 0.000 1.294 91 L CA 0.797 55.709 54.840 0.120 0.000 0.829 91 L CB -2.048 40.119 42.059 0.179 0.000 1.628 91 L HN 0.497 nan 8.230 nan 0.000 0.868 92 G N 0.362 109.237 108.800 0.124 0.000 2.606 92 G HA2 0.529 4.489 3.960 -0.000 0.000 0.252 92 G HA3 0.529 4.489 3.960 -0.000 0.000 0.252 92 G C -0.144 174.913 174.900 0.263 0.000 1.206 92 G CA -0.620 44.596 45.100 0.195 0.000 0.861 92 G HN 0.190 nan 8.290 nan 0.000 0.561 93 L N -0.099 121.289 121.223 0.275 0.000 2.307 93 L HA 0.423 4.762 4.340 -0.000 0.000 0.284 93 L C -0.155 176.740 176.870 0.043 0.000 1.023 93 L CA -0.762 54.164 54.840 0.144 0.000 0.810 93 L CB 1.796 43.898 42.059 0.072 0.000 1.231 93 L HN 0.506 nan 8.230 nan 0.000 0.423 94 C N 2.756 122.035 119.300 -0.035 0.000 2.379 94 C HA 0.846 5.305 4.460 -0.000 0.000 0.323 94 C C 0.554 175.423 174.990 -0.202 0.000 1.262 94 C CA -0.387 58.474 59.018 -0.262 0.000 1.581 94 C CB 0.530 28.129 27.740 -0.235 0.000 2.221 94 C HN 0.911 nan 8.230 nan 0.000 0.497 95 G N 3.473 112.104 108.800 -0.282 0.000 2.371 95 G HA2 0.601 4.561 3.960 -0.000 0.000 0.326 95 G HA3 0.601 4.561 3.960 -0.000 0.000 0.326 95 G C -1.449 173.260 174.900 -0.319 0.000 1.127 95 G CA -0.177 44.814 45.100 -0.182 0.000 0.885 95 G HN 0.891 nan 8.290 nan 0.000 0.477 96 H N 1.011 120.016 119.070 -0.109 0.000 2.762 96 H HA 0.331 4.887 4.556 -0.000 0.000 0.310 96 H C 0.027 175.295 175.328 -0.100 0.000 1.004 96 H CA -0.475 55.514 56.048 -0.097 0.000 1.267 96 H CB 1.418 31.123 29.762 -0.095 0.000 1.437 96 H HN 0.309 nan 8.280 nan 0.000 0.498 97 I N 3.367 123.926 120.570 -0.019 0.000 2.441 97 I HA 0.139 4.309 4.170 -0.000 0.000 0.287 97 I C 0.018 176.112 176.117 -0.038 0.000 1.049 97 I CA 0.140 61.412 61.300 -0.046 0.000 1.381 97 I CB 0.597 38.543 38.000 -0.090 0.000 1.409 97 I HN 0.526 nan 8.210 nan 0.000 0.523 98 E N 4.505 124.696 120.200 -0.016 0.000 2.408 98 E HA 0.209 4.559 4.350 -0.000 0.000 0.275 98 E C -1.175 175.444 176.600 0.032 0.000 0.935 98 E CA -0.657 55.748 56.400 0.008 0.000 0.775 98 E CB 1.813 31.528 29.700 0.025 0.000 1.277 98 E HN 0.489 nan 8.360 nan 0.000 0.455 99 D N 1.088 121.518 120.400 0.050 0.000 2.737 99 D HA -0.156 4.484 4.640 -0.000 0.000 0.238 99 D C -0.299 176.040 176.300 0.066 0.000 1.157 99 D CA 0.677 54.719 54.000 0.070 0.000 0.694 99 D CB -0.909 39.952 40.800 0.103 0.000 1.021 99 D HN 0.227 nan 8.370 nan 0.000 0.420 100 I N 0.340 120.950 120.570 0.067 0.000 2.325 100 I HA 0.553 4.722 4.170 -0.000 0.000 0.291 100 I C 0.873 177.011 176.117 0.034 0.000 1.019 100 I CA -0.662 60.678 61.300 0.068 0.000 1.302 100 I CB 0.886 38.968 38.000 0.136 0.000 1.401 100 I HN 0.230 nan 8.210 nan 0.000 0.485 101 A N 6.595 129.423 122.820 0.013 0.000 2.488 101 A HA 0.714 5.034 4.320 -0.000 0.000 0.295 101 A C -1.228 176.343 177.584 -0.023 0.000 1.045 101 A CA -0.481 51.550 52.037 -0.010 0.000 0.703 101 A CB 1.565 20.571 19.000 0.011 0.000 1.271 101 A HN 0.329 nan 8.150 nan 0.000 0.400 102 V N 2.705 122.591 119.914 -0.046 0.000 2.448 102 V HA 0.275 4.394 4.120 -0.000 0.000 0.295 102 V C 0.243 176.345 176.094 0.014 0.000 1.025 102 V CA -0.845 61.438 62.300 -0.028 0.000 0.859 102 V CB 1.630 33.413 31.823 -0.067 0.000 0.988 102 V HN 0.980 nan 8.190 nan 0.000 0.431 103 N N 2.224 120.970 118.700 0.077 0.000 2.407 103 N HA 0.009 4.749 4.740 -0.000 0.000 0.250 103 N C 1.471 177.043 175.510 0.102 0.000 1.236 103 N CA 0.502 53.621 53.050 0.116 0.000 0.879 103 N CB 0.665 39.281 38.487 0.215 0.000 1.088 103 N HN 0.752 nan 8.380 nan 0.000 0.450 104 S N 1.774 117.498 115.700 0.040 0.000 2.372 104 S HA -0.224 4.246 4.470 -0.000 0.000 0.227 104 S C 1.491 176.078 174.600 -0.022 0.000 1.044 104 S CA 1.586 59.785 58.200 -0.001 0.000 1.050 104 S CB -0.042 63.149 63.200 -0.014 0.000 0.901 104 S HN 0.448 nan 8.310 nan 0.000 0.447 105 K N -0.353 120.018 120.400 -0.049 0.000 2.360 105 K HA 0.033 4.353 4.320 -0.000 0.000 0.201 105 K C 0.949 177.359 176.600 -0.316 0.000 1.046 105 K CA 1.028 57.200 56.287 -0.192 0.000 0.945 105 K CB -0.253 32.080 32.500 -0.280 0.000 0.750 105 K HN 0.579 nan 8.250 nan 0.000 0.464 106 Y N 0.136 120.436 120.300 -0.001 0.000 2.467 106 Y HA 0.226 4.775 4.550 -0.000 0.000 0.250 106 Y C 0.176 176.041 175.900 -0.058 0.000 1.155 106 Y CA -0.489 57.607 58.100 -0.007 0.000 1.249 106 Y CB 0.294 38.768 38.460 0.022 0.000 1.146 106 Y HN -0.054 nan 8.280 nan 0.000 0.524 107 Q N -0.122 119.702 119.800 0.041 0.000 2.394 107 Q HA 0.342 4.682 4.340 -0.000 0.000 0.248 107 Q C 1.099 177.074 176.000 -0.041 0.000 0.992 107 Q CA 0.753 56.538 55.803 -0.029 0.000 0.888 107 Q CB 0.629 29.329 28.738 -0.063 0.000 1.257 107 Q HN 0.554 nan 8.270 nan 0.000 0.462 108 G N 1.214 109.979 108.800 -0.059 0.000 2.160 108 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.251 108 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.251 108 G C 0.289 175.169 174.900 -0.034 0.000 1.008 108 G CA 0.398 45.472 45.100 -0.044 0.000 0.724 108 G HN 0.668 nan 8.290 nan 0.000 0.514 109 Q N -1.187 118.587 119.800 -0.043 0.000 2.171 109 Q HA 0.428 4.767 4.340 -0.000 0.000 0.218 109 Q C 1.802 177.756 176.000 -0.078 0.000 0.822 109 Q CA 0.357 56.124 55.803 -0.060 0.000 0.987 109 Q CB 1.034 29.724 28.738 -0.080 0.000 1.144 109 Q HN 1.432 nan 8.270 nan 0.000 0.494 110 G N 1.031 109.803 108.800 -0.047 0.000 2.179 110 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 110 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 110 G C 0.751 175.627 174.900 -0.040 0.000 0.977 110 G CA 0.382 45.466 45.100 -0.026 0.000 0.641 110 G HN 0.347 nan 8.290 nan 0.000 0.533 111 L N 0.430 121.601 121.223 -0.087 0.000 2.156 111 L HA 0.131 4.470 4.340 -0.000 0.000 0.208 111 L C 3.054 179.907 176.870 -0.028 0.000 1.095 111 L CA 1.503 56.279 54.840 -0.106 0.000 0.770 111 L CB -0.708 41.242 42.059 -0.182 0.000 0.914 111 L HN 0.325 nan 8.230 nan 0.000 0.439 112 G N 0.336 109.137 108.800 0.002 0.000 2.421 112 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.216 112 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.216 112 G C 1.676 176.749 174.900 0.290 0.000 1.171 112 G CA 0.853 46.000 45.100 0.079 0.000 0.775 112 G HN 0.293 nan 8.290 nan 0.000 0.543 113 K N 0.013 120.589 120.400 0.293 0.000 2.057 113 K HA 0.064 4.384 4.320 -0.000 0.000 0.207 113 K C 2.496 179.128 176.600 0.054 0.000 1.049 113 K CA 0.826 57.186 56.287 0.121 0.000 0.931 113 K CB -0.271 32.261 32.500 0.054 0.000 0.714 113 K HN 0.337 nan 8.250 nan 0.000 0.440 114 L N 0.945 122.189 121.223 0.034 0.000 2.093 114 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 114 L C 2.458 179.338 176.870 0.016 0.000 1.085 114 L CA 0.363 55.209 54.840 0.010 0.000 0.755 114 L CB -0.433 41.617 42.059 -0.015 0.000 0.904 114 L HN 0.261 nan 8.230 nan 0.000 0.435 115 L N -0.061 121.177 121.223 0.026 0.000 2.017 115 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 115 L C 2.391 179.286 176.870 0.042 0.000 1.073 115 L CA 1.849 56.705 54.840 0.027 0.000 0.745 115 L CB -0.463 41.614 42.059 0.031 0.000 0.894 115 L HN 0.063 nan 8.230 nan 0.000 0.432 116 I N 0.041 120.658 120.570 0.079 0.000 2.226 116 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 116 I C 2.183 178.336 176.117 0.061 0.000 1.100 116 I CA 1.294 62.646 61.300 0.086 0.000 1.374 116 I CB -1.543 36.515 38.000 0.097 0.000 1.057 116 I HN 0.337 nan 8.210 nan 0.000 0.413 117 D N 0.521 120.945 120.400 0.039 0.000 2.123 117 D HA -0.178 4.461 4.640 -0.000 0.000 0.196 117 D C 2.253 178.546 176.300 -0.013 0.000 0.992 117 D CA 0.978 54.987 54.000 0.014 0.000 0.833 117 D CB -0.160 40.645 40.800 0.010 0.000 0.954 117 D HN 0.393 nan 8.370 nan 0.000 0.455 118 Q N 0.071 119.864 119.800 -0.011 0.000 2.119 118 Q HA -0.037 4.302 4.340 -0.000 0.000 0.201 118 Q C 2.656 178.621 176.000 -0.057 0.000 0.972 118 Q CA 0.489 56.274 55.803 -0.029 0.000 0.847 118 Q CB -0.205 28.523 28.738 -0.017 0.000 0.903 118 Q HN 0.390 nan 8.270 nan 0.000 0.433 119 L N -0.137 121.059 121.223 -0.045 0.000 2.046 119 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 119 L C 2.464 179.254 176.870 -0.134 0.000 1.077 119 L CA 0.698 55.497 54.840 -0.070 0.000 0.747 119 L CB -0.548 41.491 42.059 -0.033 0.000 0.896 119 L HN 0.011 nan 8.230 nan 0.000 0.432 120 V N -0.565 119.262 119.914 -0.144 0.000 2.343 120 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 120 V C 2.559 178.429 176.094 -0.373 0.000 1.051 120 V CA 2.320 64.413 62.300 -0.345 0.000 1.036 120 V CB -0.684 30.959 31.823 -0.300 0.000 0.654 120 V HN 0.476 nan 8.190 nan 0.000 0.451 121 T N 0.167 114.619 114.554 -0.169 0.000 2.746 121 T HA -0.129 4.220 4.350 -0.000 0.000 0.267 121 T C 1.818 176.434 174.700 -0.139 0.000 1.039 121 T CA 1.723 63.772 62.100 -0.085 0.000 1.142 121 T CB -0.270 68.568 68.868 -0.050 0.000 0.866 121 T HN 0.336 nan 8.240 nan 0.000 0.444 122 I N 1.037 121.488 120.570 -0.198 0.000 2.163 122 I HA -0.147 4.023 4.170 -0.000 0.000 0.243 122 I C 2.861 178.765 176.117 -0.355 0.000 1.085 122 I CA 1.436 62.536 61.300 -0.333 0.000 1.347 122 I CB -0.694 37.140 38.000 -0.276 0.000 1.044 122 I HN 0.318 nan 8.210 nan 0.000 0.408 123 G N 0.504 109.180 108.800 -0.206 0.000 2.421 123 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.216 123 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.216 123 G C 1.446 176.373 174.900 0.044 0.000 1.171 123 G CA 0.475 45.528 45.100 -0.079 0.000 0.775 123 G HN 0.181 nan 8.290 nan 0.000 0.543 124 F N 1.672 121.582 119.950 -0.066 0.000 2.234 124 F HA 0.047 4.573 4.527 -0.001 0.000 0.299 124 F C 2.308 178.079 175.800 -0.047 0.000 1.087 124 F CA 0.545 58.511 58.000 -0.057 0.000 1.340 124 F CB -0.548 38.409 39.000 -0.073 0.000 1.031 124 F HN 0.101 nan 8.300 nan 0.000 0.500 125 D N -1.274 119.175 120.400 0.082 0.000 2.218 125 D HA -0.179 4.461 4.640 -0.000 0.000 0.204 125 D C 2.013 178.349 176.300 0.060 0.000 0.976 125 D CA 1.086 55.087 54.000 0.002 0.000 0.853 125 D CB -0.398 40.332 40.800 -0.117 0.000 0.939 125 D HN 0.235 nan 8.370 nan 0.000 0.481 126 Y N -0.175 120.140 120.300 0.025 0.000 2.509 126 Y HA 0.193 4.743 4.550 -0.000 0.000 0.293 126 Y C 2.017 177.920 175.900 0.005 0.000 1.133 126 Y CA 0.746 58.846 58.100 -0.001 0.000 1.283 126 Y CB 0.003 38.452 38.460 -0.019 0.000 1.001 126 Y HN 0.065 nan 8.280 nan 0.000 0.555 127 G N -1.660 107.258 108.800 0.196 0.000 2.154 127 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.186 127 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.186 127 G C -0.017 174.968 174.900 0.142 0.000 1.000 127 G CA -0.389 44.786 45.100 0.125 0.000 0.664 127 G HN 0.207 nan 8.290 nan 0.000 0.513 128 C N 0.999 120.411 119.300 0.187 0.000 2.642 128 C HA 0.365 4.825 4.460 -0.000 0.000 0.420 128 C C 1.947 177.021 174.990 0.140 0.000 1.349 128 C CA 0.770 59.865 59.018 0.129 0.000 1.821 128 C CB -0.900 26.881 27.740 0.069 0.000 2.637 128 C HN 0.632 nan 8.230 nan 0.000 0.605 129 Y N 1.532 121.842 120.300 0.017 0.000 2.517 129 Y HA 0.225 4.774 4.550 -0.001 0.000 0.281 129 Y C 0.660 176.537 175.900 -0.038 0.000 1.125 129 Y CA 0.220 58.281 58.100 -0.066 0.000 1.283 129 Y CB -0.272 38.078 38.460 -0.184 0.000 1.042 129 Y HN 0.693 nan 8.280 nan 0.000 0.547 130 K N 0.205 120.226 120.400 -0.633 0.000 2.556 130 K HA 0.621 4.941 4.320 -0.000 0.000 0.274 130 K C -1.859 174.534 176.600 -0.346 0.000 0.966 130 K CA -0.824 55.219 56.287 -0.406 0.000 0.865 130 K CB 1.805 33.984 32.500 -0.535 0.000 1.444 130 K HN 0.134 nan 8.250 nan 0.000 0.433 131 I N 3.137 123.561 120.570 -0.244 0.000 2.498 131 I HA 0.473 4.643 4.170 -0.000 0.000 0.290 131 I C -0.409 175.653 176.117 -0.093 0.000 1.032 131 I CA -1.057 60.102 61.300 -0.236 0.000 1.073 131 I CB 1.840 39.664 38.000 -0.293 0.000 1.251 131 I HN 0.682 nan 8.210 nan 0.000 0.426 132 I N 4.693 125.182 120.570 -0.135 0.000 3.002 132 I HA 0.861 5.031 4.170 -0.000 0.000 0.310 132 I C -1.457 174.611 176.117 -0.081 0.000 1.087 132 I CA -1.007 60.259 61.300 -0.056 0.000 1.017 132 I CB 2.304 40.221 38.000 -0.137 0.000 1.226 132 I HN 0.504 nan 8.210 nan 0.000 0.443 133 L N -0.128 121.017 121.223 -0.129 0.000 2.671 133 L HA 0.719 5.059 4.340 -0.000 0.000 0.259 133 L C -1.826 174.916 176.870 -0.214 0.000 1.021 133 L CA -0.561 54.146 54.840 -0.223 0.000 0.871 133 L CB 1.838 43.615 42.059 -0.470 0.000 1.472 133 L HN 0.494 nan 8.230 nan 0.000 0.410 134 D N 0.551 120.845 120.400 -0.176 0.000 2.350 134 D HA 0.745 5.384 4.640 -0.000 0.000 0.245 134 D C -0.927 175.287 176.300 -0.144 0.000 1.036 134 D CA 0.011 53.935 54.000 -0.127 0.000 0.848 134 D CB 2.325 43.096 40.800 -0.049 0.000 1.307 134 D HN 1.035 nan 8.370 nan 0.000 0.469 135 C N -0.373 118.871 119.300 -0.094 0.000 3.241 135 C HA 0.546 5.005 4.460 -0.000 0.000 0.312 135 C C -0.576 174.434 174.990 0.034 0.000 1.350 135 C CA -0.933 58.079 59.018 -0.010 0.000 1.415 135 C CB 1.707 29.475 27.740 0.048 0.000 1.770 135 C HN 0.409 nan 8.230 nan 0.000 0.466 136 D N 0.891 121.328 120.400 0.062 0.000 2.344 136 D HA 0.214 4.854 4.640 -0.000 0.000 0.244 136 D C 0.981 177.321 176.300 0.066 0.000 1.134 136 D CA 0.086 54.116 54.000 0.052 0.000 0.930 136 D CB 0.927 41.754 40.800 0.045 0.000 1.175 136 D HN 0.854 nan 8.370 nan 0.000 0.437 137 E N 1.421 121.651 120.200 0.051 0.000 2.130 137 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 137 E C 1.574 178.212 176.600 0.065 0.000 0.998 137 E CA 1.684 58.117 56.400 0.055 0.000 0.806 137 E CB -0.052 29.672 29.700 0.040 0.000 0.738 137 E HN 0.523 nan 8.360 nan 0.000 0.459 138 K N -0.551 119.881 120.400 0.055 0.000 2.360 138 K HA -0.102 4.218 4.320 -0.000 0.000 0.201 138 K C 1.121 177.762 176.600 0.068 0.000 1.046 138 K CA 1.643 57.959 56.287 0.049 0.000 0.945 138 K CB -0.267 32.251 32.500 0.029 0.000 0.750 138 K HN 0.127 nan 8.250 nan 0.000 0.464 139 N N 0.477 119.244 118.700 0.112 0.000 2.280 139 N HA 0.030 4.770 4.740 -0.000 0.000 0.192 139 N C 1.092 176.762 175.510 0.266 0.000 1.109 139 N CA -0.247 52.909 53.050 0.177 0.000 0.855 139 N CB 0.593 39.235 38.487 0.258 0.000 0.974 139 N HN -0.075 nan 8.380 nan 0.000 0.482 140 V N 1.528 121.561 119.914 0.199 0.000 2.343 140 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 140 V C 2.124 178.309 176.094 0.152 0.000 1.051 140 V CA 1.653 64.068 62.300 0.191 0.000 1.036 140 V CB -0.282 31.610 31.823 0.116 0.000 0.654 140 V HN 0.291 nan 8.190 nan 0.000 0.451 141 K N -0.736 119.731 120.400 0.112 0.000 2.057 141 K HA -0.208 4.111 4.320 -0.000 0.000 0.207 141 K C 2.107 178.746 176.600 0.065 0.000 1.049 141 K CA 1.906 58.240 56.287 0.078 0.000 0.931 141 K CB -0.399 32.140 32.500 0.065 0.000 0.714 141 K HN 0.466 nan 8.250 nan 0.000 0.440 142 F N 0.955 120.855 119.950 -0.084 0.000 2.095 142 F HA -0.261 4.266 4.527 -0.001 0.000 0.298 142 F C 1.842 177.507 175.800 -0.224 0.000 1.104 142 F CA 1.505 59.383 58.000 -0.203 0.000 1.232 142 F CB -0.518 38.268 39.000 -0.356 0.000 0.987 142 F HN -0.020 nan 8.300 nan 0.000 0.475 143 Y N 0.961 121.111 120.300 -0.250 0.000 2.293 143 Y HA -0.119 4.430 4.550 -0.000 0.000 0.291 143 Y C 2.437 178.257 175.900 -0.134 0.000 1.137 143 Y CA 1.627 59.505 58.100 -0.369 0.000 1.202 143 Y CB -0.873 37.433 38.460 -0.256 0.000 0.990 143 Y HN 0.228 nan 8.280 nan 0.000 0.537 144 E N 0.134 120.374 120.200 0.067 0.000 2.110 144 E HA -0.200 4.149 4.350 -0.000 0.000 0.193 144 E C 1.819 178.421 176.600 0.003 0.000 0.988 144 E CA 1.090 57.530 56.400 0.067 0.000 0.804 144 E CB -0.143 29.590 29.700 0.055 0.000 0.745 144 E HN 0.443 nan 8.360 nan 0.000 0.458 145 K N -0.132 120.222 120.400 -0.077 0.000 2.439 145 K HA -0.024 4.295 4.320 -0.000 0.000 0.197 145 K C 1.465 177.992 176.600 -0.122 0.000 1.041 145 K CA 0.442 56.674 56.287 -0.091 0.000 0.970 145 K CB 0.138 32.587 32.500 -0.085 0.000 0.773 145 K HN 0.163 nan 8.250 nan 0.000 0.479 146 C N 0.107 119.310 119.300 -0.161 0.000 2.697 146 C HA 0.217 4.677 4.460 -0.000 0.000 0.267 146 C C 1.451 176.505 174.990 0.108 0.000 1.278 146 C CA 0.225 59.207 59.018 -0.060 0.000 1.708 146 C CB -0.691 26.978 27.740 -0.118 0.000 1.860 146 C HN 0.757 nan 8.230 nan 0.000 0.589 147 G N -0.061 108.784 108.800 0.075 0.000 2.176 147 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.232 147 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.232 147 G C -0.103 174.762 174.900 -0.058 0.000 0.986 147 G CA -0.411 44.686 45.100 -0.004 0.000 0.643 147 G HN 0.374 nan 8.290 nan 0.000 0.522 148 F N 1.955 121.891 119.950 -0.024 0.000 2.370 148 F HA 0.678 5.204 4.527 -0.001 0.000 0.324 148 F C 1.063 176.859 175.800 -0.007 0.000 1.116 148 F CA -0.000 57.990 58.000 -0.017 0.000 1.123 148 F CB 1.779 40.768 39.000 -0.018 0.000 1.238 148 F HN 0.308 nan 8.300 nan 0.000 0.536 149 S N 0.898 116.685 115.700 0.144 0.000 2.570 149 S HA 0.363 4.833 4.470 -0.000 0.000 0.286 149 S C -0.859 173.795 174.600 0.089 0.000 1.099 149 S CA -1.184 57.070 58.200 0.090 0.000 0.913 149 S CB 1.592 64.814 63.200 0.037 0.000 1.085 149 S HN 0.575 nan 8.310 nan 0.000 0.480 150 N N 0.998 119.739 118.700 0.068 0.000 2.429 150 N HA 0.178 4.917 4.740 -0.000 0.000 0.271 150 N C 0.602 176.136 175.510 0.040 0.000 1.272 150 N CA 0.316 53.398 53.050 0.052 0.000 0.921 150 N CB 1.032 39.546 38.487 0.045 0.000 1.128 150 N HN 0.821 nan 8.380 nan 0.000 0.481 151 A N 2.343 125.184 122.820 0.036 0.000 2.343 151 A HA 0.490 4.810 4.320 -0.000 0.000 0.223 151 A C 0.858 178.458 177.584 0.027 0.000 1.214 151 A CA 0.692 52.748 52.037 0.030 0.000 0.900 151 A CB 0.154 19.171 19.000 0.029 0.000 0.942 151 A HN 0.775 nan 8.150 nan 0.000 0.507 152 G N -1.816 106.998 108.800 0.024 0.000 2.351 152 G HA2 0.400 4.360 3.960 -0.000 0.000 0.279 152 G HA3 0.400 4.360 3.960 -0.000 0.000 0.279 152 G C -1.662 173.249 174.900 0.019 0.000 1.297 152 G CA 0.032 45.145 45.100 0.022 0.000 0.886 152 G HN 0.536 nan 8.290 nan 0.000 0.493 153 V N 0.732 120.657 119.914 0.019 0.000 2.555 153 V HA 0.601 4.721 4.120 -0.000 0.000 0.302 153 V C 0.115 176.219 176.094 0.016 0.000 1.038 153 V CA -0.664 61.646 62.300 0.017 0.000 0.887 153 V CB 1.664 33.498 31.823 0.018 0.000 0.991 153 V HN 0.790 nan 8.190 nan 0.000 0.434 154 E N 4.764 124.972 120.200 0.013 0.000 2.229 154 E HA 0.391 4.741 4.350 -0.000 0.000 0.283 154 E C -1.144 175.465 176.600 0.016 0.000 1.030 154 E CA -0.608 55.800 56.400 0.013 0.000 0.836 154 E CB 0.824 30.528 29.700 0.007 0.000 1.068 154 E HN 0.452 nan 8.360 nan 0.000 0.401 155 M N 3.497 123.107 119.600 0.018 0.000 2.456 155 M HA 0.269 4.749 4.480 -0.000 0.000 0.324 155 M C -0.385 175.925 176.300 0.018 0.000 1.124 155 M CA -0.627 54.683 55.300 0.018 0.000 0.959 155 M CB 1.513 34.124 32.600 0.018 0.000 1.692 155 M HN 0.593 nan 8.290 nan 0.000 0.444 156 Q N 1.886 121.696 119.800 0.017 0.000 2.495 156 Q HA 0.900 5.240 4.340 -0.000 0.000 0.287 156 Q C -1.817 174.192 176.000 0.016 0.000 1.078 156 Q CA -0.931 54.883 55.803 0.017 0.000 0.793 156 Q CB 3.384 32.132 28.738 0.017 0.000 1.459 156 Q HN 0.793 nan 8.270 nan 0.000 0.422 157 I N 0.586 121.166 120.570 0.016 0.000 2.656 157 I HA 0.525 4.694 4.170 -0.000 0.000 0.292 157 I C -1.429 174.697 176.117 0.015 0.000 1.144 157 I CA -0.838 60.471 61.300 0.014 0.000 1.038 157 I CB 1.967 39.975 38.000 0.014 0.000 1.244 157 I HN 0.691 nan 8.210 nan 0.000 0.420 158 R N 5.394 125.902 120.500 0.014 0.000 2.732 158 R HA 0.924 5.264 4.340 -0.000 0.000 0.278 158 R C -0.776 175.531 176.300 0.012 0.000 0.976 158 R CA -0.790 55.318 56.100 0.014 0.000 0.963 158 R CB 1.814 32.122 30.300 0.014 0.000 1.150 158 R HN 0.721 nan 8.270 nan 0.000 0.478 159 K N 0.000 120.407 120.400 0.012 0.000 2.780 159 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 159 K CA 0.000 56.293 56.287 0.010 0.000 0.838 159 K CB 0.000 nan 32.500 nan 0.000 1.064 159 K HN 0.000 nan 8.250 nan 0.000 0.543