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 3gmf_1_A DATA FIRST_RESID 44 DATA SEQUENCE LADGHHLLGN PAAKLRLVEF VSYTCPHCSH FEIESEGQLK IGMVQPGKGA DATA SEQUENCE IEVRNFVRDP IDMTVALITN CVPPSRFFTL HTAFMRSQAQ WIGPLANSTE DATA SEQUENCE AQRQRWFNGT FATRTRAIAS DFRFYDFMAA RGMDRSTLDR CLSNEALAKK DATA SEQUENCE LAAETDEAIN QYNVSGTPSF MIDGILLAGT HDWASLRPQI LARLNE 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 44 L HA 0.000 nan 4.340 nan 0.000 0.249 44 L C 0.000 176.725 176.870 -0.242 0.000 1.165 44 L CA 0.000 54.723 54.840 -0.195 0.000 0.813 44 L CB 0.000 41.959 42.059 -0.167 0.000 0.961 45 A N 0.296 122.911 122.820 -0.341 0.000 2.429 45 A HA 0.271 4.592 4.320 0.001 0.000 0.242 45 A C -0.231 177.273 177.584 -0.134 0.000 1.088 45 A CA -0.121 51.759 52.037 -0.262 0.000 0.784 45 A CB -0.002 18.801 19.000 -0.328 0.000 1.038 45 A HN 0.689 nan 8.150 nan 0.000 0.501 46 D N 0.026 120.390 120.400 -0.060 0.000 2.488 46 D HA 0.321 4.962 4.640 0.001 0.000 0.238 46 D C 1.291 177.632 176.300 0.068 0.000 1.138 46 D CA 1.963 55.946 54.000 -0.029 0.000 0.873 46 D CB 0.609 41.401 40.800 -0.013 0.000 1.183 46 D HN 1.129 nan 8.370 nan 0.000 0.458 47 G N 1.939 110.747 108.800 0.013 0.000 2.184 47 G HA2 -0.227 3.734 3.960 0.001 0.000 0.264 47 G HA3 -0.227 3.734 3.960 0.001 0.000 0.264 47 G C 0.135 174.994 174.900 -0.068 0.000 0.975 47 G CA 0.099 45.215 45.100 0.026 0.000 0.642 47 G HN 0.740 nan 8.290 nan 0.000 0.536 48 H N -0.494 118.429 119.070 -0.245 0.000 2.495 48 H HA 0.628 5.185 4.556 0.001 0.000 0.348 48 H C -0.718 174.278 175.328 -0.553 0.000 1.113 48 H CA -0.503 55.386 56.048 -0.266 0.000 1.195 48 H CB 1.478 31.126 29.762 -0.191 0.000 1.521 48 H HN 0.407 nan 8.280 nan 0.000 0.509 49 H N 1.366 120.290 119.070 -0.243 0.000 2.856 49 H HA 0.225 4.782 4.556 0.001 0.000 0.355 49 H C -1.194 174.199 175.328 0.109 0.000 1.079 49 H CA -0.682 55.194 56.048 -0.288 0.000 1.240 49 H CB 2.055 31.178 29.762 -1.065 0.000 1.701 49 H HN 0.296 nan 8.280 nan 0.000 0.527 50 L N 3.449 124.854 121.223 0.303 0.000 2.296 50 L HA 0.445 4.786 4.340 0.001 0.000 0.286 50 L C -1.534 175.468 176.870 0.219 0.000 1.023 50 L CA -0.795 54.195 54.840 0.251 0.000 0.812 50 L CB 0.987 43.107 42.059 0.102 0.000 1.223 50 L HN 0.529 nan 8.230 nan 0.000 0.421 51 L N 6.101 127.324 121.223 0.001 0.000 2.287 51 L HA 0.917 5.258 4.340 0.001 0.000 0.287 51 L C 0.274 177.051 176.870 -0.154 0.000 1.022 51 L CA 0.884 55.513 54.840 -0.353 0.000 0.814 51 L CB 0.650 42.246 42.059 -0.771 0.000 1.217 51 L HN 0.878 nan 8.230 nan 0.000 0.420 52 G N 3.804 112.531 108.800 -0.122 0.000 2.660 52 G HA2 -0.223 3.738 3.960 0.001 0.000 0.247 52 G HA3 -0.223 3.738 3.960 0.001 0.000 0.247 52 G C -0.699 174.183 174.900 -0.030 0.000 1.328 52 G CA -0.487 44.573 45.100 -0.067 0.000 0.884 52 G HN 0.861 nan 8.290 nan 0.000 0.531 53 N N 1.170 119.858 118.700 -0.020 0.000 2.442 53 N HA 0.342 5.082 4.740 0.001 0.000 0.265 53 N C -0.951 174.557 175.510 -0.003 0.000 1.138 53 N CA -1.169 51.875 53.050 -0.009 0.000 0.956 53 N CB 1.493 39.975 38.487 -0.009 0.000 1.067 53 N HN 0.128 nan 8.380 nan 0.000 0.474 54 P HA -0.059 nan 4.420 nan 0.000 0.219 54 P C 0.400 177.702 177.300 0.002 0.000 1.146 54 P CA 0.988 64.089 63.100 0.002 0.000 0.808 54 P CB 0.264 31.965 31.700 0.001 0.000 0.779 55 A N -1.047 121.773 122.820 0.000 0.000 2.275 55 A HA 0.448 4.769 4.320 0.001 0.000 0.212 55 A C 1.148 178.733 177.584 0.001 0.000 1.201 55 A CA 0.088 52.125 52.037 0.001 0.000 0.843 55 A CB -0.897 18.103 19.000 -0.000 0.000 0.873 55 A HN 0.205 nan 8.150 nan 0.000 0.492 56 A N 0.782 123.602 122.820 0.001 0.000 2.511 56 A HA 0.348 4.669 4.320 0.001 0.000 0.242 56 A C 1.335 178.921 177.584 0.004 0.000 1.069 56 A CA 0.421 52.459 52.037 0.001 0.000 0.763 56 A CB 0.179 19.178 19.000 -0.001 0.000 1.001 56 A HN 0.611 nan 8.150 nan 0.000 0.498 57 K N 2.747 123.149 120.400 0.004 0.000 2.097 57 K HA 0.001 4.321 4.320 0.001 0.000 0.205 57 K C 0.548 177.152 176.600 0.007 0.000 1.050 57 K CA 0.967 57.257 56.287 0.005 0.000 0.938 57 K CB -0.179 32.323 32.500 0.004 0.000 0.718 57 K HN 0.499 nan 8.250 nan 0.000 0.442 58 L N 2.401 123.629 121.223 0.008 0.000 2.278 58 L HA 0.271 4.612 4.340 0.001 0.000 0.287 58 L C -0.817 176.062 176.870 0.014 0.000 1.072 58 L CA -0.844 54.003 54.840 0.011 0.000 0.819 58 L CB 0.703 42.769 42.059 0.012 0.000 1.176 58 L HN 0.174 nan 8.230 nan 0.000 0.435 59 R N 4.941 125.450 120.500 0.015 0.000 2.288 59 R HA 0.408 4.749 4.340 0.001 0.000 0.326 59 R C -1.464 174.848 176.300 0.021 0.000 0.959 59 R CA -0.501 55.609 56.100 0.017 0.000 0.834 59 R CB 1.086 31.394 30.300 0.013 0.000 1.157 59 R HN 0.547 nan 8.270 nan 0.000 0.470 60 L N 5.666 126.911 121.223 0.035 0.000 2.257 60 L HA 0.485 4.826 4.340 0.001 0.000 0.290 60 L C -1.191 175.708 176.870 0.047 0.000 1.044 60 L CA -0.392 54.482 54.840 0.056 0.000 0.810 60 L CB 1.515 43.625 42.059 0.085 0.000 1.193 60 L HN 0.444 nan 8.230 nan 0.000 0.425 61 V N 5.246 125.163 119.914 0.006 0.000 2.427 61 V HA 0.441 4.562 4.120 0.001 0.000 0.286 61 V C -0.150 175.873 176.094 -0.118 0.000 1.034 61 V CA -0.620 61.598 62.300 -0.136 0.000 0.893 61 V CB 1.450 33.092 31.823 -0.301 0.000 0.982 61 V HN 0.755 nan 8.190 nan 0.000 0.452 62 E N 4.204 124.300 120.200 -0.173 0.000 2.165 62 E HA 0.459 4.810 4.350 0.001 0.000 0.266 62 E C -1.583 174.792 176.600 -0.375 0.000 0.889 62 E CA -0.433 55.911 56.400 -0.093 0.000 0.756 62 E CB 1.922 31.747 29.700 0.208 0.000 1.131 62 E HN 0.517 nan 8.360 nan 0.000 0.411 63 F N 2.841 122.631 119.950 -0.267 0.000 2.361 63 F HA 0.286 4.814 4.527 0.001 0.000 0.364 63 F C 0.296 175.958 175.800 -0.231 0.000 1.120 63 F CA -0.819 57.046 58.000 -0.225 0.000 1.102 63 F CB 0.998 39.774 39.000 -0.374 0.000 1.183 63 F HN 0.159 nan 8.300 nan 0.000 0.476 64 V N -0.118 119.839 119.914 0.072 0.000 3.040 64 V HA 0.877 4.998 4.120 0.001 0.000 0.312 64 V C -0.737 175.383 176.094 0.044 0.000 1.115 64 V CA -0.817 61.507 62.300 0.040 0.000 0.998 64 V CB 1.814 33.687 31.823 0.084 0.000 1.042 64 V HN 0.589 nan 8.190 nan 0.000 0.433 65 S N 0.762 116.467 115.700 0.008 0.000 2.538 65 S HA 0.622 5.093 4.470 0.001 0.000 0.288 65 S C -0.149 174.417 174.600 -0.056 0.000 1.108 65 S CA -0.491 57.703 58.200 -0.009 0.000 0.971 65 S CB 1.475 64.760 63.200 0.143 0.000 1.041 65 S HN 0.705 nan 8.310 nan 0.000 0.483 66 Y N 2.534 122.899 120.300 0.109 0.000 2.497 66 Y HA -0.021 4.530 4.550 0.001 0.000 0.292 66 Y C 2.626 178.668 175.900 0.237 0.000 1.137 66 Y CA 1.483 59.665 58.100 0.138 0.000 1.285 66 Y CB -0.299 38.151 38.460 -0.017 0.000 0.991 66 Y HN 0.826 nan 8.280 nan 0.000 0.556 67 T N -4.654 110.059 114.554 0.265 0.000 3.086 67 T HA 0.106 4.457 4.350 0.001 0.000 0.250 67 T C 0.371 175.117 174.700 0.076 0.000 1.074 67 T CA -0.275 61.924 62.100 0.166 0.000 0.988 67 T CB -0.871 68.072 68.868 0.124 0.000 0.988 67 T HN 0.225 nan 8.240 nan 0.000 0.530 68 C N 4.355 123.707 119.300 0.086 0.000 2.285 68 C HA 0.544 5.005 4.460 0.001 0.000 0.335 68 C C -0.891 174.107 174.990 0.013 0.000 1.267 68 C CA -2.233 56.817 59.018 0.053 0.000 1.762 68 C CB 1.363 29.164 27.740 0.102 0.000 2.365 68 C HN 0.256 nan 8.230 nan 0.000 0.527 69 P HA -0.123 nan 4.420 nan 0.000 0.221 69 P C 1.084 178.363 177.300 -0.036 0.000 1.150 69 P CA 1.610 64.635 63.100 -0.124 0.000 0.800 69 P CB -0.092 31.459 31.700 -0.248 0.000 0.787 70 H N -0.564 118.583 119.070 0.129 0.000 2.389 70 H HA -0.022 4.535 4.556 0.001 0.000 0.299 70 H C 2.302 177.785 175.328 0.258 0.000 1.081 70 H CA 0.980 57.147 56.048 0.198 0.000 1.345 70 H CB -1.200 28.649 29.762 0.145 0.000 1.393 70 H HN 0.207 nan 8.280 nan 0.000 0.520 71 C N 0.046 119.525 119.300 0.298 0.000 2.440 71 C HA -0.091 4.370 4.460 0.001 0.000 0.278 71 C C 3.190 178.356 174.990 0.293 0.000 1.295 71 C CA 1.210 60.403 59.018 0.292 0.000 1.738 71 C CB -0.682 27.162 27.740 0.174 0.000 1.987 71 C HN 0.577 nan 8.230 nan 0.000 0.492 72 S N -0.050 115.776 115.700 0.210 0.000 2.348 72 S HA -0.256 4.215 4.470 0.001 0.000 0.221 72 S C 1.896 176.618 174.600 0.203 0.000 1.033 72 S CA 2.076 60.378 58.200 0.170 0.000 1.010 72 S CB -0.584 62.677 63.200 0.102 0.000 0.891 72 S HN 0.773 nan 8.310 nan 0.000 0.442 73 H N 0.086 119.242 119.070 0.143 0.000 2.352 73 H HA -0.108 4.449 4.556 0.001 0.000 0.299 73 H C 1.766 177.209 175.328 0.193 0.000 1.097 73 H CA 2.251 58.391 56.048 0.153 0.000 1.311 73 H CB -0.850 29.021 29.762 0.182 0.000 1.377 73 H HN 0.542 nan 8.280 nan 0.000 0.504 74 F N 1.145 121.154 119.950 0.098 0.000 2.134 74 F HA -0.109 4.419 4.527 0.001 0.000 0.299 74 F C 2.425 178.205 175.800 -0.035 0.000 1.097 74 F CA 1.880 59.914 58.000 0.057 0.000 1.264 74 F CB -0.376 38.768 39.000 0.240 0.000 1.001 74 F HN 0.235 nan 8.300 nan 0.000 0.479 75 E N 0.829 120.975 120.200 -0.090 0.000 2.058 75 E HA -0.212 4.138 4.350 0.001 0.000 0.194 75 E C 2.095 178.527 176.600 -0.280 0.000 0.997 75 E CA 2.217 58.492 56.400 -0.209 0.000 0.801 75 E CB -0.577 29.130 29.700 0.012 0.000 0.746 75 E HN 0.586 nan 8.360 nan 0.000 0.450 76 I N 0.719 121.185 120.570 -0.173 0.000 2.226 76 I HA -0.225 3.946 4.170 0.001 0.000 0.245 76 I C 2.203 178.161 176.117 -0.265 0.000 1.100 76 I CA 1.178 62.386 61.300 -0.153 0.000 1.374 76 I CB -0.244 37.732 38.000 -0.041 0.000 1.057 76 I HN 0.099 nan 8.210 nan 0.000 0.413 77 E N 0.336 120.305 120.200 -0.384 0.000 2.152 77 E HA -0.131 4.219 4.350 0.001 0.000 0.192 77 E C 2.318 178.443 176.600 -0.792 0.000 0.983 77 E CA 1.683 57.830 56.400 -0.422 0.000 0.818 77 E CB -0.080 29.423 29.700 -0.328 0.000 0.758 77 E HN 0.555 nan 8.360 nan 0.000 0.467 78 S N -0.194 114.832 115.700 -1.124 0.000 2.514 78 S HA 0.018 4.489 4.470 0.001 0.000 0.223 78 S C 1.796 175.796 174.600 -1.000 0.000 1.046 78 S CA 0.177 57.362 58.200 -1.691 0.000 0.914 78 S CB 0.303 62.200 63.200 -2.172 0.000 0.807 78 S HN 0.133 nan 8.310 nan 0.000 0.497 79 E N 2.437 122.254 120.200 -0.638 0.000 2.070 79 E HA -0.166 4.185 4.350 0.001 0.000 0.197 79 E C 1.993 178.427 176.600 -0.278 0.000 1.004 79 E CA 1.918 58.104 56.400 -0.357 0.000 0.805 79 E CB -1.175 28.404 29.700 -0.202 0.000 0.744 79 E HN 0.577 nan 8.360 nan 0.000 0.451 80 G N 0.647 109.293 108.800 -0.257 0.000 2.433 80 G HA2 -0.293 3.668 3.960 0.001 0.000 0.216 80 G HA3 -0.293 3.668 3.960 0.001 0.000 0.216 80 G C 1.641 176.449 174.900 -0.153 0.000 1.186 80 G CA 0.913 45.914 45.100 -0.166 0.000 0.779 80 G HN 0.352 nan 8.290 nan 0.000 0.543 81 Q N -0.314 119.367 119.800 -0.197 0.000 2.124 81 Q HA 0.070 4.410 4.340 0.001 0.000 0.202 81 Q C 2.692 178.658 176.000 -0.057 0.000 0.977 81 Q CA 0.707 56.464 55.803 -0.076 0.000 0.850 81 Q CB -0.200 28.572 28.738 0.056 0.000 0.901 81 Q HN 0.429 nan 8.270 nan 0.000 0.429 82 L N 0.481 121.593 121.223 -0.186 0.000 2.093 82 L HA -0.196 4.145 4.340 0.001 0.000 0.208 82 L C 2.332 179.161 176.870 -0.067 0.000 1.085 82 L CA 1.188 55.970 54.840 -0.096 0.000 0.755 82 L CB -0.232 41.726 42.059 -0.169 0.000 0.904 82 L HN 0.132 nan 8.230 nan 0.000 0.435 83 K N 0.399 120.740 120.400 -0.098 0.000 1.985 83 K HA -0.177 4.144 4.320 0.001 0.000 0.210 83 K C 2.046 178.615 176.600 -0.050 0.000 1.047 83 K CA 1.968 58.207 56.287 -0.079 0.000 0.932 83 K CB -0.265 32.182 32.500 -0.088 0.000 0.716 83 K HN 0.373 nan 8.250 nan 0.000 0.439 84 I N -2.724 117.821 120.570 -0.042 0.000 2.500 84 I HA 0.018 4.189 4.170 0.001 0.000 0.252 84 I C 2.127 178.240 176.117 -0.007 0.000 1.142 84 I CA 1.530 62.816 61.300 -0.023 0.000 1.451 84 I CB -0.601 37.387 38.000 -0.020 0.000 1.093 84 I HN 0.018 nan 8.210 nan 0.000 0.430 85 G N 0.611 109.415 108.800 0.006 0.000 2.464 85 G HA2 0.009 3.970 3.960 0.001 0.000 0.217 85 G HA3 0.009 3.970 3.960 0.001 0.000 0.217 85 G C 1.531 176.444 174.900 0.021 0.000 1.138 85 G CA 0.799 45.914 45.100 0.026 0.000 0.793 85 G HN 0.452 nan 8.290 nan 0.000 0.539 86 M N -1.184 118.424 119.600 0.012 0.000 2.330 86 M HA 0.217 4.697 4.480 0.001 0.000 0.207 86 M C 2.064 178.360 176.300 -0.006 0.000 1.622 86 M CA 0.343 55.650 55.300 0.011 0.000 1.045 86 M CB 0.462 33.080 32.600 0.030 0.000 1.461 86 M HN -0.031 nan 8.290 nan 0.000 0.564 87 V N 0.897 120.798 119.914 -0.022 0.000 2.283 87 V HA -0.191 3.930 4.120 0.001 0.000 0.243 87 V C 2.064 178.136 176.094 -0.037 0.000 1.039 87 V CA 1.924 64.201 62.300 -0.039 0.000 1.016 87 V CB -0.809 30.972 31.823 -0.070 0.000 0.650 87 V HN 0.531 nan 8.190 nan 0.000 0.449 88 Q N -0.190 119.588 119.800 -0.036 0.000 2.061 88 Q HA -0.176 4.164 4.340 0.001 0.000 0.204 88 Q C -0.235 175.753 176.000 -0.020 0.000 0.984 88 Q CA 2.229 58.014 55.803 -0.030 0.000 0.846 88 Q CB -0.921 27.800 28.738 -0.028 0.000 0.902 88 Q HN 0.565 nan 8.270 nan 0.000 0.421 89 P HA 0.092 nan 4.420 nan 0.000 0.242 89 P C 0.082 177.377 177.300 -0.009 0.000 1.197 89 P CA 1.148 64.242 63.100 -0.010 0.000 0.765 89 P CB 0.068 31.765 31.700 -0.005 0.000 0.936 90 G N 0.230 109.022 108.800 -0.012 0.000 2.143 90 G HA2 -0.332 3.629 3.960 0.001 0.000 0.248 90 G HA3 -0.332 3.629 3.960 0.001 0.000 0.248 90 G C 0.964 175.861 174.900 -0.006 0.000 0.991 90 G CA 0.438 45.531 45.100 -0.011 0.000 0.689 90 G HN 0.343 nan 8.290 nan 0.000 0.522 91 K N -0.364 120.034 120.400 -0.004 0.000 2.305 91 K HA 0.376 4.697 4.320 0.001 0.000 0.199 91 K C 1.440 178.041 176.600 0.003 0.000 1.047 91 K CA 0.869 57.156 56.287 0.000 0.000 0.976 91 K CB 0.303 32.805 32.500 0.003 0.000 0.765 91 K HN 0.677 nan 8.250 nan 0.000 0.474 92 G N -0.524 108.277 108.800 0.002 0.000 2.623 92 G HA2 0.646 4.607 3.960 0.001 0.000 0.290 92 G HA3 0.646 4.607 3.960 0.001 0.000 0.290 92 G C -1.960 172.940 174.900 -0.000 0.000 1.437 92 G CA -0.521 44.582 45.100 0.006 0.000 0.798 92 G HN 0.081 nan 8.290 nan 0.000 0.488 93 A N -0.507 122.316 122.820 0.005 0.000 2.469 93 A HA 0.872 5.192 4.320 0.001 0.000 0.299 93 A C -1.077 176.519 177.584 0.021 0.000 1.098 93 A CA -0.661 51.376 52.037 0.000 0.000 0.737 93 A CB 1.352 20.353 19.000 0.002 0.000 1.312 93 A HN 0.775 nan 8.150 nan 0.000 0.414 94 I N 0.953 121.538 120.570 0.025 0.000 2.389 94 I HA 0.343 4.514 4.170 0.001 0.000 0.288 94 I C -0.087 176.105 176.117 0.126 0.000 0.999 94 I CA -0.146 61.201 61.300 0.078 0.000 1.129 94 I CB 1.897 39.957 38.000 0.100 0.000 1.288 94 I HN 0.797 nan 8.210 nan 0.000 0.444 95 E N 6.377 126.634 120.200 0.096 0.000 2.055 95 E HA 0.384 4.735 4.350 0.001 0.000 0.274 95 E C -1.345 175.275 176.600 0.032 0.000 0.949 95 E CA -0.589 55.859 56.400 0.081 0.000 0.775 95 E CB 1.372 31.084 29.700 0.021 0.000 1.097 95 E HN 0.366 nan 8.360 nan 0.000 0.404 96 V N 5.962 125.930 119.914 0.091 0.000 2.406 96 V HA 0.300 4.421 4.120 0.001 0.000 0.272 96 V C 0.340 176.351 176.094 -0.140 0.000 1.043 96 V CA -0.420 61.879 62.300 -0.002 0.000 0.915 96 V CB 1.083 32.916 31.823 0.017 0.000 0.988 96 V HN 0.612 nan 8.190 nan 0.000 0.466 97 R N 3.702 124.068 120.500 -0.224 0.000 2.338 97 R HA 0.353 4.694 4.340 0.001 0.000 0.317 97 R C -0.448 175.816 176.300 -0.060 0.000 0.968 97 R CA -0.482 55.457 56.100 -0.269 0.000 0.849 97 R CB 1.267 31.297 30.300 -0.450 0.000 1.128 97 R HN 0.688 nan 8.270 nan 0.000 0.448 98 N N 2.602 121.296 118.700 -0.010 0.000 2.402 98 N HA 0.019 4.760 4.740 0.001 0.000 0.259 98 N C -0.945 174.639 175.510 0.125 0.000 1.167 98 N CA 0.001 53.087 53.050 0.061 0.000 0.949 98 N CB 0.263 38.816 38.487 0.111 0.000 1.212 98 N HN 0.354 nan 8.380 nan 0.000 0.493 99 F N 4.141 124.101 119.950 0.017 0.000 2.377 99 F HA 0.275 4.803 4.527 0.001 0.000 0.360 99 F C -0.408 175.409 175.800 0.027 0.000 1.147 99 F CA -0.856 57.179 58.000 0.057 0.000 1.170 99 F CB 0.366 39.422 39.000 0.095 0.000 1.339 99 F HN 0.092 nan 8.300 nan 0.000 0.552 100 V N 8.346 128.097 119.914 -0.271 0.000 2.408 100 V HA 0.266 4.387 4.120 0.001 0.000 0.267 100 V C 0.929 176.878 176.094 -0.242 0.000 1.047 100 V CA -0.125 62.082 62.300 -0.156 0.000 0.937 100 V CB 1.084 32.858 31.823 -0.082 0.000 0.999 100 V HN 0.757 nan 8.190 nan 0.000 0.472 101 R N 2.450 122.895 120.500 -0.092 0.000 2.254 101 R HA 0.227 4.568 4.340 0.001 0.000 0.193 101 R C -0.271 176.043 176.300 0.023 0.000 0.929 101 R CA 0.423 56.494 56.100 -0.047 0.000 1.038 101 R CB 0.427 30.774 30.300 0.078 0.000 1.009 101 R HN 0.972 nan 8.270 nan 0.000 0.512 102 D N -2.652 117.774 120.400 0.043 0.000 2.671 102 D HA 0.126 4.767 4.640 0.001 0.000 0.273 102 D C -2.586 173.737 176.300 0.039 0.000 1.264 102 D CA -1.643 52.421 54.000 0.105 0.000 0.788 102 D CB 1.406 42.306 40.800 0.166 0.000 1.324 102 D HN -0.371 nan 8.370 nan 0.000 0.424 103 P HA 0.127 nan 4.420 nan 0.000 0.223 103 P C 1.154 178.341 177.300 -0.188 0.000 1.151 103 P CA 0.626 63.686 63.100 -0.066 0.000 0.787 103 P CB 0.188 31.824 31.700 -0.107 0.000 0.788 104 I N -0.292 120.114 120.570 -0.273 0.000 2.163 104 I HA -0.205 3.966 4.170 0.001 0.000 0.240 104 I C 2.254 178.211 176.117 -0.266 0.000 1.081 104 I CA 1.490 62.530 61.300 -0.433 0.000 1.353 104 I CB -0.773 36.839 38.000 -0.646 0.000 1.054 104 I HN -0.073 nan 8.210 nan 0.000 0.407 105 D N 0.917 121.250 120.400 -0.113 0.000 2.126 105 D HA -0.277 4.364 4.640 0.001 0.000 0.190 105 D C 2.096 178.373 176.300 -0.037 0.000 1.001 105 D CA 1.748 55.750 54.000 0.003 0.000 0.841 105 D CB -0.113 40.724 40.800 0.061 0.000 0.949 105 D HN 0.096 nan 8.370 nan 0.000 0.446 106 M N 0.064 119.636 119.600 -0.047 0.000 2.108 106 M HA -0.144 4.337 4.480 0.001 0.000 0.261 106 M C 2.074 178.319 176.300 -0.093 0.000 1.066 106 M CA 1.780 57.066 55.300 -0.023 0.000 1.107 106 M CB -0.861 31.762 32.600 0.038 0.000 1.356 106 M HN -0.050 nan 8.290 nan 0.000 0.406 107 T N -0.283 114.165 114.554 -0.176 0.000 2.708 107 T HA -0.113 4.238 4.350 0.001 0.000 0.266 107 T C 1.856 176.269 174.700 -0.479 0.000 1.037 107 T CA 1.824 63.777 62.100 -0.246 0.000 1.146 107 T CB -0.605 68.142 68.868 -0.202 0.000 0.865 107 T HN 0.263 nan 8.240 nan 0.000 0.435 108 V N 1.784 121.264 119.914 -0.723 0.000 2.343 108 V HA -0.167 3.954 4.120 0.001 0.000 0.247 108 V C 2.895 178.373 176.094 -1.027 0.000 1.051 108 V CA 1.691 63.184 62.300 -1.346 0.000 1.036 108 V CB -1.213 29.563 31.823 -1.745 0.000 0.654 108 V HN 0.539 nan 8.190 nan 0.000 0.451 109 A N -0.400 122.141 122.820 -0.465 0.000 1.969 109 A HA -0.105 4.215 4.320 0.001 0.000 0.218 109 A C 2.208 179.733 177.584 -0.098 0.000 1.169 109 A CA 1.482 53.467 52.037 -0.087 0.000 0.635 109 A CB -0.481 18.616 19.000 0.162 0.000 0.810 109 A HN 0.511 nan 8.150 nan 0.000 0.445 110 L N -0.519 120.622 121.223 -0.137 0.000 2.046 110 L HA -0.206 4.135 4.340 0.001 0.000 0.208 110 L C 2.450 179.251 176.870 -0.116 0.000 1.077 110 L CA 1.388 56.185 54.840 -0.072 0.000 0.747 110 L CB -0.527 41.521 42.059 -0.018 0.000 0.896 110 L HN 0.397 nan 8.230 nan 0.000 0.432 111 I N -0.408 120.006 120.570 -0.259 0.000 2.113 111 I HA -0.289 3.882 4.170 0.001 0.000 0.238 111 I C 2.758 178.785 176.117 -0.149 0.000 1.070 111 I CA 1.958 63.116 61.300 -0.237 0.000 1.332 111 I CB -0.811 36.962 38.000 -0.379 0.000 1.044 111 I HN 0.406 nan 8.210 nan 0.000 0.402 112 T N -1.717 112.700 114.554 -0.228 0.000 2.881 112 T HA -0.120 4.231 4.350 0.001 0.000 0.270 112 T C 1.501 176.298 174.700 0.161 0.000 1.068 112 T CA 1.246 63.307 62.100 -0.065 0.000 1.131 112 T CB -0.504 68.276 68.868 -0.147 0.000 0.871 112 T HN 0.319 nan 8.240 nan 0.000 0.479 113 N N -0.184 118.597 118.700 0.135 0.000 2.398 113 N HA 0.087 4.828 4.740 0.001 0.000 0.188 113 N C 1.041 176.620 175.510 0.114 0.000 1.122 113 N CA 0.406 53.561 53.050 0.176 0.000 0.866 113 N CB -0.077 38.502 38.487 0.152 0.000 0.970 113 N HN 0.467 nan 8.380 nan 0.000 0.462 114 C N 0.617 119.958 119.300 0.068 0.000 2.634 114 C HA 0.127 4.588 4.460 0.001 0.000 0.268 114 C C 1.446 176.472 174.990 0.059 0.000 1.322 114 C CA -0.481 58.567 59.018 0.050 0.000 1.737 114 C CB -0.699 27.054 27.740 0.023 0.000 1.976 114 C HN 0.136 nan 8.230 nan 0.000 0.547 115 V N -0.023 119.936 119.914 0.075 0.000 2.953 115 V HA 0.414 4.535 4.120 0.001 0.000 0.304 115 V C -2.280 173.877 176.094 0.106 0.000 1.073 115 V CA -1.968 60.378 62.300 0.077 0.000 1.064 115 V CB -0.307 31.556 31.823 0.066 0.000 1.047 115 V HN 0.062 nan 8.190 nan 0.000 0.478 116 P HA 0.177 nan 4.420 nan 0.000 0.267 116 P C -2.270 175.121 177.300 0.152 0.000 1.200 116 P CA -1.125 62.037 63.100 0.103 0.000 0.772 116 P CB -0.060 31.687 31.700 0.078 0.000 0.855 117 P HA -0.227 nan 4.420 nan 0.000 0.218 117 P C 1.560 179.019 177.300 0.265 0.000 1.154 117 P CA 2.137 65.382 63.100 0.241 0.000 0.872 117 P CB -0.449 31.358 31.700 0.179 0.000 0.790 118 S N -1.909 113.904 115.700 0.187 0.000 2.603 118 S HA -0.043 4.427 4.470 0.001 0.000 0.229 118 S C 1.870 176.568 174.600 0.163 0.000 0.972 118 S CA 0.506 58.809 58.200 0.171 0.000 0.935 118 S CB -0.591 62.674 63.200 0.109 0.000 0.769 118 S HN 0.128 nan 8.310 nan 0.000 0.536 119 R N -0.959 119.637 120.500 0.160 0.000 2.316 119 R HA 0.299 4.640 4.340 0.001 0.000 0.201 119 R C 1.676 178.040 176.300 0.107 0.000 0.888 119 R CA 0.028 56.196 56.100 0.113 0.000 1.041 119 R CB -0.234 30.111 30.300 0.075 0.000 1.115 119 R HN 0.381 nan 8.270 nan 0.000 0.559 120 F N 0.904 120.844 119.950 -0.016 0.000 2.043 120 F HA -0.290 4.238 4.527 0.002 0.000 0.297 120 F C 1.300 177.006 175.800 -0.158 0.000 1.118 120 F CA 1.931 59.803 58.000 -0.213 0.000 1.202 120 F CB -0.384 38.249 39.000 -0.612 0.000 0.965 120 F HN -0.043 nan 8.300 nan 0.000 0.482 121 F N 0.414 120.366 119.950 0.004 0.000 2.186 121 F HA -0.163 4.365 4.527 0.001 0.000 0.299 121 F C 2.533 178.289 175.800 -0.074 0.000 1.090 121 F CA 1.875 59.845 58.000 -0.050 0.000 1.307 121 F CB -1.215 37.861 39.000 0.127 0.000 1.019 121 F HN -0.072 nan 8.300 nan 0.000 0.489 122 T N 0.289 114.911 114.554 0.112 0.000 2.746 122 T HA -0.184 4.167 4.350 0.001 0.000 0.267 122 T C 1.944 176.628 174.700 -0.026 0.000 1.039 122 T CA 1.169 63.295 62.100 0.043 0.000 1.142 122 T CB -0.522 68.363 68.868 0.029 0.000 0.866 122 T HN 0.055 nan 8.240 nan 0.000 0.444 123 L N 0.616 121.792 121.223 -0.080 0.000 2.044 123 L HA 0.035 4.376 4.340 0.001 0.000 0.205 123 L C 2.320 179.173 176.870 -0.028 0.000 1.075 123 L CA 1.852 56.646 54.840 -0.076 0.000 0.747 123 L CB -0.953 41.067 42.059 -0.065 0.000 0.903 123 L HN 0.352 nan 8.230 nan 0.000 0.435 124 H N -1.278 117.575 119.070 -0.361 0.000 2.319 124 H HA -0.177 4.380 4.556 0.002 0.000 0.297 124 H C 1.967 177.318 175.328 0.038 0.000 1.097 124 H CA 2.539 58.421 56.048 -0.276 0.000 1.285 124 H CB -0.202 28.976 29.762 -0.973 0.000 1.368 124 H HN 0.310 nan 8.280 nan 0.000 0.495 125 T N 0.271 114.834 114.554 0.014 0.000 2.746 125 T HA -0.127 4.224 4.350 0.001 0.000 0.267 125 T C 2.198 176.920 174.700 0.036 0.000 1.039 125 T CA 1.222 63.343 62.100 0.035 0.000 1.142 125 T CB -0.684 68.238 68.868 0.090 0.000 0.866 125 T HN 0.579 nan 8.240 nan 0.000 0.444 126 A N 0.973 123.806 122.820 0.022 0.000 1.858 126 A HA -0.034 4.287 4.320 0.001 0.000 0.216 126 A C 1.963 179.618 177.584 0.119 0.000 1.190 126 A CA 1.423 53.471 52.037 0.019 0.000 0.617 126 A CB -1.085 17.859 19.000 -0.094 0.000 0.827 126 A HN 0.451 nan 8.150 nan 0.000 0.443 127 F N -0.658 119.349 119.950 0.094 0.000 2.126 127 F HA -0.215 4.313 4.527 0.001 0.000 0.299 127 F C 2.615 178.632 175.800 0.361 0.000 1.096 127 F CA 1.591 59.661 58.000 0.118 0.000 1.255 127 F CB -0.307 38.499 39.000 -0.323 0.000 0.997 127 F HN 0.109 nan 8.300 nan 0.000 0.479 128 M N -0.501 119.304 119.600 0.341 0.000 2.123 128 M HA -0.115 4.366 4.480 0.001 0.000 0.263 128 M C 2.270 178.676 176.300 0.177 0.000 1.069 128 M CA 1.561 56.998 55.300 0.229 0.000 1.133 128 M CB -1.149 31.476 32.600 0.043 0.000 1.356 128 M HN 0.064 nan 8.290 nan 0.000 0.415 129 R N -0.531 120.048 120.500 0.132 0.000 2.096 129 R HA -0.035 4.306 4.340 0.001 0.000 0.235 129 R C 1.537 177.907 176.300 0.118 0.000 1.127 129 R CA 1.347 57.504 56.100 0.095 0.000 0.968 129 R CB -0.220 30.114 30.300 0.057 0.000 0.861 129 R HN 0.260 nan 8.270 nan 0.000 0.440 130 S N 0.694 116.513 115.700 0.199 0.000 2.614 130 S HA 0.026 4.496 4.470 0.001 0.000 0.230 130 S C 1.189 175.881 174.600 0.153 0.000 0.952 130 S CA -0.277 58.058 58.200 0.225 0.000 0.949 130 S CB 0.590 63.996 63.200 0.343 0.000 0.786 130 S HN 0.294 nan 8.310 nan 0.000 0.478 131 Q N 2.177 121.985 119.800 0.014 0.000 2.096 131 Q HA -0.230 4.110 4.340 0.001 0.000 0.208 131 Q C 2.186 177.807 176.000 -0.633 0.000 0.993 131 Q CA 1.852 57.341 55.803 -0.524 0.000 0.862 131 Q CB -0.339 28.233 28.738 -0.276 0.000 0.915 131 Q HN 0.647 nan 8.270 nan 0.000 0.416 132 A N 0.411 123.076 122.820 -0.259 0.000 2.024 132 A HA -0.221 4.100 4.320 0.001 0.000 0.220 132 A C 1.911 179.421 177.584 -0.123 0.000 1.164 132 A CA 1.521 53.452 52.037 -0.178 0.000 0.643 132 A CB -0.374 18.579 19.000 -0.078 0.000 0.806 132 A HN 0.480 nan 8.150 nan 0.000 0.451 133 Q N -0.613 119.157 119.800 -0.050 0.000 2.172 133 Q HA -0.118 4.223 4.340 0.001 0.000 0.200 133 Q C 1.929 178.027 176.000 0.163 0.000 0.964 133 Q CA 1.425 57.279 55.803 0.085 0.000 0.855 133 Q CB -0.504 28.350 28.738 0.194 0.000 0.918 133 Q HN 1.116 nan 8.270 nan 0.000 0.444 134 W N -1.055 120.319 121.300 0.123 0.000 2.993 134 W HA 0.389 5.050 4.660 0.002 0.000 0.290 134 W C 1.150 177.789 176.519 0.199 0.000 1.203 134 W CA -0.470 56.957 57.345 0.137 0.000 1.582 134 W CB -0.302 29.202 29.460 0.073 0.000 1.033 134 W HN -0.060 nan 8.180 nan 0.000 0.594 135 I N 2.360 122.764 120.570 -0.276 0.000 3.684 135 I HA 0.136 4.307 4.170 0.001 0.000 0.304 135 I C 2.354 178.511 176.117 0.066 0.000 1.278 135 I CA 0.723 61.925 61.300 -0.163 0.000 1.272 135 I CB -0.354 37.231 38.000 -0.691 0.000 1.029 135 I HN -0.015 nan 8.210 nan 0.000 0.458 136 G N 2.167 110.970 108.800 0.005 0.000 2.505 136 G HA2 -0.229 3.732 3.960 0.001 0.000 0.220 136 G HA3 -0.229 3.732 3.960 0.001 0.000 0.220 136 G C -0.695 174.179 174.900 -0.043 0.000 1.145 136 G CA 0.788 45.877 45.100 -0.019 0.000 0.761 136 G HN 0.342 nan 8.290 nan 0.000 0.571 137 P HA -0.042 nan 4.420 nan 0.000 0.221 137 P C 1.877 179.162 177.300 -0.025 0.000 1.145 137 P CA 0.289 63.186 63.100 -0.339 0.000 0.795 137 P CB -0.046 31.015 31.700 -1.064 0.000 0.775 138 L N -0.117 121.225 121.223 0.197 0.000 2.042 138 L HA -0.142 4.198 4.340 0.001 0.000 0.210 138 L C 2.140 179.180 176.870 0.283 0.000 1.076 138 L CA 2.262 57.342 54.840 0.400 0.000 0.749 138 L CB -1.405 40.849 42.059 0.326 0.000 0.893 138 L HN -0.083 nan 8.230 nan 0.000 0.432 139 A N -0.915 121.995 122.820 0.150 0.000 1.898 139 A HA -0.077 4.244 4.320 0.001 0.000 0.214 139 A C 1.970 179.600 177.584 0.077 0.000 1.183 139 A CA 1.376 53.472 52.037 0.099 0.000 0.622 139 A CB -0.528 18.502 19.000 0.050 0.000 0.824 139 A HN 0.568 nan 8.150 nan 0.000 0.444 140 N N 0.284 119.016 118.700 0.054 0.000 2.424 140 N HA 0.064 4.805 4.740 0.001 0.000 0.178 140 N C 0.268 175.789 175.510 0.018 0.000 1.060 140 N CA 0.295 53.357 53.050 0.021 0.000 0.901 140 N CB -0.063 38.420 38.487 -0.007 0.000 0.979 140 N HN 0.281 nan 8.380 nan 0.000 0.451 141 S N 0.344 116.077 115.700 0.055 0.000 2.584 141 S HA 0.170 4.641 4.470 0.001 0.000 0.270 141 S C 0.899 175.475 174.600 -0.041 0.000 1.346 141 S CA -0.354 57.856 58.200 0.017 0.000 1.018 141 S CB 0.900 64.153 63.200 0.089 0.000 0.899 141 S HN 0.397 nan 8.310 nan 0.000 0.542 142 T N -1.186 113.318 114.554 -0.083 0.000 2.862 142 T HA 0.350 4.701 4.350 0.001 0.000 0.276 142 T C 1.134 175.746 174.700 -0.146 0.000 0.974 142 T CA -0.787 61.260 62.100 -0.089 0.000 0.966 142 T CB 0.762 69.588 68.868 -0.071 0.000 1.072 142 T HN 0.683 nan 8.240 nan 0.000 0.538 143 E N 0.519 120.653 120.200 -0.110 0.000 2.065 143 E HA -0.266 4.085 4.350 0.001 0.000 0.201 143 E C 2.263 178.771 176.600 -0.153 0.000 1.016 143 E CA 1.582 57.910 56.400 -0.119 0.000 0.818 143 E CB -0.623 29.033 29.700 -0.073 0.000 0.749 143 E HN 0.791 nan 8.360 nan 0.000 0.453 144 A N 0.396 123.142 122.820 -0.124 0.000 1.972 144 A HA -0.220 4.101 4.320 0.001 0.000 0.219 144 A C 2.034 179.513 177.584 -0.174 0.000 1.169 144 A CA 1.561 53.528 52.037 -0.117 0.000 0.635 144 A CB -0.408 18.547 19.000 -0.077 0.000 0.810 144 A HN 0.371 nan 8.150 nan 0.000 0.446 145 Q N -0.721 118.942 119.800 -0.228 0.000 2.083 145 Q HA -0.109 4.232 4.340 0.001 0.000 0.198 145 Q C 2.303 177.860 176.000 -0.739 0.000 0.969 145 Q CA 1.344 56.957 55.803 -0.317 0.000 0.838 145 Q CB -0.154 28.454 28.738 -0.215 0.000 0.900 145 Q HN 0.621 nan 8.270 nan 0.000 0.436 146 R N 0.606 120.587 120.500 -0.865 0.000 2.120 146 R HA -0.150 4.191 4.340 0.001 0.000 0.234 146 R C 2.205 178.190 176.300 -0.526 0.000 1.123 146 R CA 1.191 56.577 56.100 -1.190 0.000 0.975 146 R CB -0.103 29.852 30.300 -0.575 0.000 0.866 146 R HN 0.335 nan 8.270 nan 0.000 0.446 147 Q N 0.134 119.775 119.800 -0.266 0.000 2.181 147 Q HA -0.151 4.190 4.340 0.001 0.000 0.205 147 Q C 1.884 177.863 176.000 -0.034 0.000 0.980 147 Q CA 1.390 57.158 55.803 -0.058 0.000 0.862 147 Q CB 0.029 28.736 28.738 -0.050 0.000 0.905 147 Q HN 0.274 nan 8.270 nan 0.000 0.429 148 R N -0.799 119.622 120.500 -0.132 0.000 2.235 148 R HA -0.099 4.242 4.340 0.001 0.000 0.213 148 R C 1.386 177.739 176.300 0.088 0.000 1.059 148 R CA 0.870 56.961 56.100 -0.014 0.000 0.997 148 R CB 0.045 30.350 30.300 0.009 0.000 0.884 148 R HN 0.345 nan 8.270 nan 0.000 0.462 149 W N -1.017 120.182 121.300 -0.168 0.000 2.678 149 W HA 0.089 4.750 4.660 0.001 0.000 0.256 149 W C 0.534 176.716 176.519 -0.562 0.000 1.280 149 W CA 0.188 57.263 57.345 -0.449 0.000 1.345 149 W CB -0.258 28.748 29.460 -0.756 0.000 1.118 149 W HN 0.008 nan 8.180 nan 0.000 0.629 150 F N -0.209 119.866 119.950 0.208 0.000 2.772 150 F HA 0.252 4.780 4.527 0.001 0.000 0.316 150 F C 0.218 176.070 175.800 0.087 0.000 1.114 150 F CA -0.190 57.895 58.000 0.140 0.000 1.191 150 F CB -0.232 38.837 39.000 0.115 0.000 1.065 150 F HN -0.351 nan 8.300 nan 0.000 0.534 151 N N -0.317 118.496 118.700 0.188 0.000 2.396 151 N HA 0.584 5.325 4.740 0.001 0.000 0.275 151 N C 0.015 175.577 175.510 0.087 0.000 1.218 151 N CA 0.371 53.497 53.050 0.127 0.000 0.812 151 N CB 2.426 40.974 38.487 0.102 0.000 1.592 151 N HN 0.229 nan 8.380 nan 0.000 0.480 152 G N 0.035 108.879 108.800 0.074 0.000 2.698 152 G HA2 -0.216 3.745 3.960 0.001 0.000 0.225 152 G HA3 -0.216 3.745 3.960 0.001 0.000 0.225 152 G C -0.189 174.754 174.900 0.072 0.000 1.345 152 G CA -0.236 44.900 45.100 0.060 0.000 0.871 152 G HN 0.810 nan 8.290 nan 0.000 0.540 153 T N -2.006 112.589 114.554 0.068 0.000 2.816 153 T HA 0.493 4.844 4.350 0.001 0.000 0.282 153 T C 1.382 176.149 174.700 0.111 0.000 0.993 153 T CA 0.759 62.918 62.100 0.099 0.000 0.994 153 T CB 1.110 70.035 68.868 0.095 0.000 1.025 153 T HN 1.613 nan 8.240 nan 0.000 0.529 154 F N 1.598 121.564 119.950 0.026 0.000 2.087 154 F HA -0.098 4.430 4.527 0.001 0.000 0.299 154 F C 2.501 178.312 175.800 0.018 0.000 1.100 154 F CA 2.082 60.092 58.000 0.018 0.000 1.226 154 F CB -1.061 37.946 39.000 0.011 0.000 0.983 154 F HN 0.727 nan 8.300 nan 0.000 0.479 155 A N -0.287 122.474 122.820 -0.098 0.000 1.877 155 A HA -0.181 4.140 4.320 0.001 0.000 0.216 155 A C 2.197 179.681 177.584 -0.167 0.000 1.186 155 A CA 2.415 54.340 52.037 -0.188 0.000 0.620 155 A CB -1.502 17.513 19.000 0.024 0.000 0.822 155 A HN 0.493 nan 8.150 nan 0.000 0.443 156 T N 0.260 114.771 114.554 -0.072 0.000 2.708 156 T HA -0.180 4.171 4.350 0.001 0.000 0.266 156 T C 2.053 176.723 174.700 -0.049 0.000 1.037 156 T CA 1.755 63.834 62.100 -0.034 0.000 1.146 156 T CB -0.340 68.531 68.868 0.005 0.000 0.865 156 T HN 0.797 nan 8.240 nan 0.000 0.435 157 R N 1.057 121.512 120.500 -0.075 0.000 2.092 157 R HA -0.027 4.314 4.340 0.001 0.000 0.231 157 R C 2.184 178.405 176.300 -0.132 0.000 1.119 157 R CA 1.612 57.677 56.100 -0.057 0.000 0.970 157 R CB -1.131 29.149 30.300 -0.033 0.000 0.864 157 R HN 0.180 nan 8.270 nan 0.000 0.440 158 T N 0.878 115.255 114.554 -0.295 0.000 2.777 158 T HA -0.026 4.325 4.350 0.001 0.000 0.266 158 T C 1.847 176.446 174.700 -0.168 0.000 1.040 158 T CA 1.356 63.254 62.100 -0.338 0.000 1.141 158 T CB -0.136 68.330 68.868 -0.669 0.000 0.868 158 T HN 0.330 nan 8.240 nan 0.000 0.444 159 R N 0.776 121.213 120.500 -0.105 0.000 2.081 159 R HA 0.041 4.382 4.340 0.001 0.000 0.235 159 R C 2.822 179.167 176.300 0.076 0.000 1.131 159 R CA 1.243 57.361 56.100 0.029 0.000 0.960 159 R CB -0.446 29.878 30.300 0.040 0.000 0.856 159 R HN 0.361 nan 8.270 nan 0.000 0.436 160 A N 1.212 124.065 122.820 0.055 0.000 1.902 160 A HA -0.145 4.176 4.320 0.001 0.000 0.217 160 A C 2.134 179.800 177.584 0.137 0.000 1.181 160 A CA 1.210 53.318 52.037 0.119 0.000 0.623 160 A CB -0.450 18.644 19.000 0.156 0.000 0.818 160 A HN 0.175 nan 8.150 nan 0.000 0.443 161 I N -0.307 120.283 120.570 0.032 0.000 2.179 161 I HA -0.268 3.903 4.170 0.001 0.000 0.242 161 I C 2.977 179.036 176.117 -0.097 0.000 1.088 161 I CA 1.065 62.301 61.300 -0.106 0.000 1.357 161 I CB -0.345 37.453 38.000 -0.336 0.000 1.051 161 I HN 0.354 nan 8.210 nan 0.000 0.409 162 A N 0.009 122.774 122.820 -0.091 0.000 1.940 162 A HA -0.197 4.123 4.320 0.001 0.000 0.219 162 A C 2.470 180.017 177.584 -0.061 0.000 1.176 162 A CA 2.214 54.160 52.037 -0.151 0.000 0.631 162 A CB -0.652 18.209 19.000 -0.231 0.000 0.814 162 A HN 0.400 nan 8.150 nan 0.000 0.446 163 S N 0.167 115.966 115.700 0.165 0.000 2.338 163 S HA -0.135 4.335 4.470 0.001 0.000 0.218 163 S C 1.652 176.289 174.600 0.062 0.000 1.032 163 S CA 1.354 59.685 58.200 0.218 0.000 0.999 163 S CB -0.458 62.851 63.200 0.181 0.000 0.905 163 S HN 0.613 nan 8.310 nan 0.000 0.439 164 D N 0.676 121.095 120.400 0.032 0.000 2.149 164 D HA -0.053 4.587 4.640 0.001 0.000 0.198 164 D C 1.121 177.228 176.300 -0.322 0.000 0.990 164 D CA 1.037 54.993 54.000 -0.073 0.000 0.839 164 D CB -0.269 40.566 40.800 0.059 0.000 0.948 164 D HN 0.403 nan 8.370 nan 0.000 0.460 165 F N -0.228 119.475 119.950 -0.412 0.000 2.765 165 F HA 0.255 4.783 4.527 0.001 0.000 0.302 165 F C 0.514 175.976 175.800 -0.562 0.000 1.111 165 F CA -0.199 57.421 58.000 -0.634 0.000 1.359 165 F CB 0.158 38.412 39.000 -1.242 0.000 1.097 165 F HN -0.341 nan 8.300 nan 0.000 0.577 166 R N -1.004 119.389 120.500 -0.178 0.000 3.422 166 R HA -0.228 4.113 4.340 0.001 0.000 0.267 166 R C 0.329 176.730 176.300 0.168 0.000 1.074 166 R CA 0.000 56.128 56.100 0.046 0.000 0.718 166 R CB -2.320 28.037 30.300 0.095 0.000 1.157 166 R HN 0.200 nan 8.270 nan 0.000 0.440 167 F N -1.182 118.765 119.950 -0.005 0.000 2.407 167 F HA -0.029 4.498 4.527 0.001 0.000 0.299 167 F C 2.016 177.759 175.800 -0.094 0.000 1.097 167 F CA 0.680 58.612 58.000 -0.112 0.000 1.422 167 F CB -0.475 38.338 39.000 -0.313 0.000 1.067 167 F HN 0.155 nan 8.300 nan 0.000 0.539 168 Y N 0.504 120.949 120.300 0.242 0.000 2.145 168 Y HA -0.229 4.321 4.550 0.001 0.000 0.286 168 Y C 2.311 178.292 175.900 0.134 0.000 1.145 168 Y CA 1.469 59.658 58.100 0.148 0.000 1.148 168 Y CB -0.968 37.547 38.460 0.091 0.000 0.981 168 Y HN -0.041 nan 8.280 nan 0.000 0.507 169 D N -0.597 119.980 120.400 0.293 0.000 2.117 169 D HA -0.185 4.455 4.640 0.001 0.000 0.197 169 D C 2.021 178.422 176.300 0.169 0.000 0.987 169 D CA 1.098 55.214 54.000 0.193 0.000 0.829 169 D CB -0.819 40.082 40.800 0.169 0.000 0.961 169 D HN 0.253 nan 8.370 nan 0.000 0.460 170 F N 0.734 120.736 119.950 0.086 0.000 2.091 170 F HA -0.225 4.303 4.527 0.001 0.000 0.299 170 F C 2.148 177.905 175.800 -0.072 0.000 1.103 170 F CA 1.319 59.325 58.000 0.010 0.000 1.228 170 F CB 0.031 39.059 39.000 0.045 0.000 0.984 170 F HN -0.134 nan 8.300 nan 0.000 0.477 171 M N -0.411 119.272 119.600 0.137 0.000 2.388 171 M HA 0.089 4.570 4.480 0.001 0.000 0.265 171 M C 2.422 178.711 176.300 -0.018 0.000 1.088 171 M CA 1.131 56.444 55.300 0.022 0.000 1.134 171 M CB -1.733 30.909 32.600 0.069 0.000 1.384 171 M HN 0.271 nan 8.290 nan 0.000 0.447 172 A N 0.374 123.210 122.820 0.025 0.000 1.933 172 A HA 0.042 4.363 4.320 0.001 0.000 0.218 172 A C 2.263 179.823 177.584 -0.040 0.000 1.175 172 A CA 1.783 53.829 52.037 0.014 0.000 0.628 172 A CB -0.761 18.270 19.000 0.052 0.000 0.814 172 A HN 0.448 nan 8.150 nan 0.000 0.444 173 A N -1.000 121.768 122.820 -0.086 0.000 2.216 173 A HA 0.016 4.337 4.320 0.001 0.000 0.214 173 A C 1.788 179.266 177.584 -0.177 0.000 1.160 173 A CA 1.002 52.958 52.037 -0.136 0.000 0.725 173 A CB -0.267 18.624 19.000 -0.183 0.000 0.784 173 A HN 0.497 nan 8.150 nan 0.000 0.472 174 R N -2.071 118.323 120.500 -0.176 0.000 2.629 174 R HA 0.318 4.659 4.340 0.001 0.000 0.408 174 R C 1.045 177.290 176.300 -0.092 0.000 1.057 174 R CA 0.480 56.480 56.100 -0.167 0.000 1.119 174 R CB 0.432 30.584 30.300 -0.246 0.000 1.403 174 R HN 0.538 nan 8.270 nan 0.000 0.576 175 G N 1.152 109.914 108.800 -0.062 0.000 2.217 175 G HA2 -0.325 3.635 3.960 0.001 0.000 0.246 175 G HA3 -0.325 3.635 3.960 0.001 0.000 0.246 175 G C 0.156 175.048 174.900 -0.013 0.000 0.990 175 G CA 0.057 45.138 45.100 -0.033 0.000 0.627 175 G HN 0.320 nan 8.290 nan 0.000 0.522 176 M N 2.841 122.435 119.600 -0.010 0.000 2.108 176 M HA 0.463 4.944 4.480 0.001 0.000 0.347 176 M C 0.511 176.833 176.300 0.036 0.000 1.326 176 M CA -0.432 54.876 55.300 0.013 0.000 1.126 176 M CB 0.259 32.866 32.600 0.012 0.000 1.606 176 M HN 0.381 nan 8.290 nan 0.000 0.462 177 D N 3.198 123.622 120.400 0.041 0.000 2.414 177 D HA 0.078 4.718 4.640 0.001 0.000 0.251 177 D C 0.848 177.205 176.300 0.094 0.000 1.252 177 D CA -0.400 53.634 54.000 0.057 0.000 0.999 177 D CB 0.542 41.366 40.800 0.039 0.000 1.093 177 D HN 0.634 nan 8.370 nan 0.000 0.515 178 R N -0.343 120.220 120.500 0.105 0.000 2.081 178 R HA -0.135 4.205 4.340 0.001 0.000 0.235 178 R C 1.889 178.262 176.300 0.120 0.000 1.131 178 R CA 1.483 57.672 56.100 0.148 0.000 0.960 178 R CB -0.268 30.072 30.300 0.067 0.000 0.856 178 R HN 0.474 nan 8.270 nan 0.000 0.436 179 S N -0.497 115.246 115.700 0.072 0.000 2.383 179 S HA -0.095 4.376 4.470 0.001 0.000 0.227 179 S C 1.769 176.406 174.600 0.061 0.000 1.026 179 S CA 1.708 59.943 58.200 0.058 0.000 0.981 179 S CB -0.114 63.108 63.200 0.038 0.000 0.818 179 S HN 0.474 nan 8.310 nan 0.000 0.472 180 T N 2.482 117.070 114.554 0.057 0.000 2.777 180 T HA -0.004 4.347 4.350 0.001 0.000 0.266 180 T C 1.744 176.476 174.700 0.054 0.000 1.040 180 T CA 0.896 63.025 62.100 0.048 0.000 1.141 180 T CB -0.358 68.533 68.868 0.038 0.000 0.868 180 T HN 0.171 nan 8.240 nan 0.000 0.444 181 L N 1.652 122.920 121.223 0.075 0.000 2.093 181 L HA -0.024 4.317 4.340 0.001 0.000 0.208 181 L C 1.802 178.723 176.870 0.084 0.000 1.085 181 L CA 1.751 56.630 54.840 0.065 0.000 0.755 181 L CB -0.805 41.300 42.059 0.076 0.000 0.904 181 L HN 0.048 nan 8.230 nan 0.000 0.435 182 D N -0.319 120.163 120.400 0.136 0.000 2.116 182 D HA -0.205 4.436 4.640 0.001 0.000 0.193 182 D C 2.309 178.658 176.300 0.081 0.000 0.998 182 D CA 1.320 55.396 54.000 0.126 0.000 0.836 182 D CB -0.093 40.773 40.800 0.110 0.000 0.951 182 D HN 0.369 nan 8.370 nan 0.000 0.449 183 R N 0.084 120.624 120.500 0.066 0.000 2.073 183 R HA -0.108 4.233 4.340 0.001 0.000 0.234 183 R C 2.648 178.982 176.300 0.057 0.000 1.134 183 R CA 1.339 57.473 56.100 0.057 0.000 0.952 183 R CB -0.770 29.557 30.300 0.046 0.000 0.850 183 R HN 0.339 nan 8.270 nan 0.000 0.433 184 C N 0.905 120.231 119.300 0.044 0.000 2.432 184 C HA -0.038 4.422 4.460 0.001 0.000 0.277 184 C C 2.423 177.440 174.990 0.046 0.000 1.249 184 C CA 0.615 59.653 59.018 0.032 0.000 1.725 184 C CB -1.021 26.720 27.740 0.002 0.000 2.028 184 C HN 0.439 nan 8.230 nan 0.000 0.477 185 L N 1.261 122.502 121.223 0.030 0.000 2.362 185 L HA -0.028 4.313 4.340 0.001 0.000 0.219 185 L C 2.604 179.524 176.870 0.083 0.000 1.134 185 L CA 1.316 56.166 54.840 0.016 0.000 0.807 185 L CB -0.523 41.515 42.059 -0.036 0.000 0.927 185 L HN 0.383 nan 8.230 nan 0.000 0.447 186 S N -0.816 114.960 115.700 0.128 0.000 2.556 186 S HA 0.037 4.508 4.470 0.001 0.000 0.216 186 S C 0.939 175.695 174.600 0.260 0.000 0.970 186 S CA -0.135 58.185 58.200 0.200 0.000 0.912 186 S CB -0.259 63.013 63.200 0.120 0.000 0.790 186 S HN 0.293 nan 8.310 nan 0.000 0.504 187 N N 2.909 121.730 118.700 0.201 0.000 2.892 187 N HA 0.017 4.758 4.740 0.001 0.000 0.300 187 N C 0.897 176.417 175.510 0.017 0.000 1.211 187 N CA 0.071 53.182 53.050 0.101 0.000 1.158 187 N CB 0.002 38.526 38.487 0.061 0.000 1.455 187 N HN 0.434 nan 8.380 nan 0.000 0.524 188 E N 1.593 121.745 120.200 -0.081 0.000 2.150 188 E HA -0.160 4.191 4.350 0.001 0.000 0.193 188 E C 1.457 177.838 176.600 -0.365 0.000 0.985 188 E CA 0.866 56.932 56.400 -0.556 0.000 0.814 188 E CB 0.170 29.627 29.700 -0.405 0.000 0.752 188 E HN 0.634 nan 8.360 nan 0.000 0.466 189 A N 1.054 123.771 122.820 -0.171 0.000 1.883 189 A HA -0.193 4.127 4.320 0.001 0.000 0.217 189 A C 2.112 179.629 177.584 -0.112 0.000 1.186 189 A CA 1.313 53.279 52.037 -0.118 0.000 0.624 189 A CB -0.654 18.308 19.000 -0.063 0.000 0.822 189 A HN 0.372 nan 8.150 nan 0.000 0.444 190 L N -0.277 120.892 121.223 -0.089 0.000 2.046 190 L HA -0.042 4.299 4.340 0.001 0.000 0.208 190 L C 2.695 179.514 176.870 -0.086 0.000 1.077 190 L CA 2.123 56.927 54.840 -0.060 0.000 0.747 190 L CB -0.830 41.219 42.059 -0.018 0.000 0.896 190 L HN 0.356 nan 8.230 nan 0.000 0.432 191 A N -0.544 122.177 122.820 -0.165 0.000 1.908 191 A HA -0.274 4.046 4.320 0.001 0.000 0.218 191 A C 2.338 179.817 177.584 -0.174 0.000 1.181 191 A CA 2.157 54.077 52.037 -0.195 0.000 0.627 191 A CB -0.551 18.145 19.000 -0.508 0.000 0.818 191 A HN 0.523 nan 8.150 nan 0.000 0.445 192 K N -0.320 119.957 120.400 -0.205 0.000 2.097 192 K HA -0.115 4.206 4.320 0.001 0.000 0.206 192 K C 2.050 178.603 176.600 -0.078 0.000 1.049 192 K CA 1.566 57.771 56.287 -0.136 0.000 0.933 192 K CB -0.131 32.289 32.500 -0.134 0.000 0.717 192 K HN 0.448 nan 8.250 nan 0.000 0.442 193 K N 0.674 121.035 120.400 -0.066 0.000 2.103 193 K HA -0.041 4.279 4.320 0.001 0.000 0.204 193 K C 2.055 178.649 176.600 -0.011 0.000 1.052 193 K CA 0.909 57.177 56.287 -0.032 0.000 0.945 193 K CB -0.034 32.450 32.500 -0.027 0.000 0.722 193 K HN 0.071 nan 8.250 nan 0.000 0.443 194 L N 0.532 121.745 121.223 -0.017 0.000 2.093 194 L HA -0.142 4.198 4.340 0.001 0.000 0.208 194 L C 2.584 179.441 176.870 -0.021 0.000 1.085 194 L CA 0.965 55.804 54.840 -0.002 0.000 0.755 194 L CB -0.579 41.483 42.059 0.007 0.000 0.904 194 L HN 0.179 nan 8.230 nan 0.000 0.435 195 A N 0.216 123.011 122.820 -0.041 0.000 1.902 195 A HA -0.188 4.133 4.320 0.001 0.000 0.217 195 A C 2.538 180.099 177.584 -0.038 0.000 1.181 195 A CA 1.826 53.832 52.037 -0.052 0.000 0.623 195 A CB -0.672 18.295 19.000 -0.054 0.000 0.818 195 A HN 0.400 nan 8.150 nan 0.000 0.443 196 A N -0.569 122.238 122.820 -0.021 0.000 1.898 196 A HA -0.159 4.162 4.320 0.001 0.000 0.216 196 A C 2.086 179.688 177.584 0.030 0.000 1.181 196 A CA 1.716 53.752 52.037 -0.002 0.000 0.620 196 A CB -0.469 18.530 19.000 -0.003 0.000 0.819 196 A HN 0.567 nan 8.150 nan 0.000 0.442 197 E N -0.082 120.149 120.200 0.050 0.000 2.077 197 E HA -0.171 4.179 4.350 0.001 0.000 0.193 197 E C 1.919 178.582 176.600 0.105 0.000 0.989 197 E CA 1.862 58.328 56.400 0.111 0.000 0.800 197 E CB -0.338 29.432 29.700 0.117 0.000 0.746 197 E HN 0.513 nan 8.360 nan 0.000 0.452 198 T N 1.446 116.012 114.554 0.021 0.000 2.777 198 T HA -0.124 4.227 4.350 0.001 0.000 0.266 198 T C 1.296 175.980 174.700 -0.025 0.000 1.040 198 T CA 1.404 63.463 62.100 -0.068 0.000 1.141 198 T CB -0.292 68.413 68.868 -0.271 0.000 0.868 198 T HN 0.164 nan 8.240 nan 0.000 0.444 199 D N 0.823 121.210 120.400 -0.022 0.000 2.144 199 D HA -0.090 4.551 4.640 0.001 0.000 0.199 199 D C 2.198 178.519 176.300 0.034 0.000 0.984 199 D CA 0.686 54.684 54.000 -0.004 0.000 0.834 199 D CB -0.277 40.515 40.800 -0.013 0.000 0.955 199 D HN 0.352 nan 8.370 nan 0.000 0.465 200 E N 0.884 121.123 120.200 0.065 0.000 2.077 200 E HA -0.176 4.175 4.350 0.001 0.000 0.193 200 E C 1.934 178.596 176.600 0.103 0.000 0.989 200 E CA 1.094 57.539 56.400 0.076 0.000 0.800 200 E CB -0.017 29.763 29.700 0.133 0.000 0.746 200 E HN 0.158 nan 8.360 nan 0.000 0.452 201 A N 1.271 124.228 122.820 0.229 0.000 1.877 201 A HA -0.160 4.160 4.320 0.001 0.000 0.216 201 A C 2.388 180.042 177.584 0.117 0.000 1.186 201 A CA 1.486 53.677 52.037 0.256 0.000 0.620 201 A CB -0.681 18.547 19.000 0.380 0.000 0.822 201 A HN 0.309 nan 8.150 nan 0.000 0.443 202 I N -0.424 120.249 120.570 0.171 0.000 2.179 202 I HA -0.250 3.921 4.170 0.001 0.000 0.242 202 I C 2.499 178.624 176.117 0.014 0.000 1.088 202 I CA 1.808 63.176 61.300 0.114 0.000 1.357 202 I CB -0.391 37.672 38.000 0.105 0.000 1.051 202 I HN 0.465 nan 8.210 nan 0.000 0.409 203 N N 0.599 119.290 118.700 -0.015 0.000 2.109 203 N HA -0.175 4.566 4.740 0.001 0.000 0.188 203 N C 1.891 177.322 175.510 -0.132 0.000 1.034 203 N CA 1.508 54.523 53.050 -0.058 0.000 0.846 203 N CB -0.004 38.452 38.487 -0.052 0.000 1.010 203 N HN 0.280 nan 8.380 nan 0.000 0.425 204 Q N -1.724 117.925 119.800 -0.252 0.000 2.137 204 Q HA -0.056 4.285 4.340 0.001 0.000 0.198 204 Q C 0.660 176.318 176.000 -0.571 0.000 0.960 204 Q CA 1.014 56.504 55.803 -0.523 0.000 0.847 204 Q CB 0.154 28.359 28.738 -0.888 0.000 0.915 204 Q HN 0.560 nan 8.270 nan 0.000 0.448 205 Y N -0.476 119.796 120.300 -0.048 0.000 2.500 205 Y HA 0.208 4.758 4.550 0.001 0.000 0.246 205 Y C 0.055 175.871 175.900 -0.139 0.000 1.146 205 Y CA -0.645 57.395 58.100 -0.101 0.000 1.230 205 Y CB 0.509 38.867 38.460 -0.170 0.000 1.214 205 Y HN 0.056 nan 8.280 nan 0.000 0.526 206 N N -0.627 118.065 118.700 -0.013 0.000 2.741 206 N HA -0.157 4.584 4.740 0.001 0.000 0.250 206 N C -0.522 174.935 175.510 -0.088 0.000 1.115 206 N CA 0.680 53.710 53.050 -0.032 0.000 0.724 206 N CB -1.766 36.712 38.487 -0.016 0.000 1.090 206 N HN 0.043 nan 8.380 nan 0.000 0.558 207 V N 0.462 120.267 119.914 -0.181 0.000 2.540 207 V HA 0.119 4.240 4.120 0.001 0.000 0.297 207 V C 1.342 177.281 176.094 -0.257 0.000 1.024 207 V CA 1.202 63.255 62.300 -0.412 0.000 1.105 207 V CB 1.519 32.785 31.823 -0.929 0.000 0.938 207 V HN 0.467 nan 8.190 nan 0.000 0.482 208 S N 3.443 118.988 115.700 -0.258 0.000 3.526 208 S HA 0.347 4.818 4.470 0.001 0.000 0.222 208 S C 0.972 175.477 174.600 -0.158 0.000 1.001 208 S CA 0.557 58.688 58.200 -0.116 0.000 0.831 208 S CB 0.086 63.241 63.200 -0.076 0.000 0.941 208 S HN 0.912 nan 8.310 nan 0.000 0.585 209 G N 1.776 110.435 108.800 -0.235 0.000 2.539 209 G HA2 0.491 4.452 3.960 0.001 0.000 0.258 209 G HA3 0.491 4.452 3.960 0.001 0.000 0.258 209 G C -0.379 174.347 174.900 -0.291 0.000 1.202 209 G CA 0.273 45.209 45.100 -0.273 0.000 0.851 209 G HN 0.648 nan 8.290 nan 0.000 0.556 210 T N -0.508 113.945 114.554 -0.169 0.000 2.893 210 T HA 0.718 5.069 4.350 0.001 0.000 0.291 210 T C -2.833 171.849 174.700 -0.030 0.000 1.028 210 T CA -1.780 60.243 62.100 -0.130 0.000 0.995 210 T CB 2.673 71.522 68.868 -0.030 0.000 1.051 210 T HN 0.412 nan 8.240 nan 0.000 0.470 211 P HA 0.428 nan 4.420 nan 0.000 0.274 211 P C -0.714 176.262 177.300 -0.542 0.000 1.231 211 P CA -0.336 62.535 63.100 -0.382 0.000 0.790 211 P CB 0.880 32.236 31.700 -0.574 0.000 0.951 212 S N 0.416 115.685 115.700 -0.719 0.000 2.634 212 S HA 0.783 5.254 4.470 0.001 0.000 0.296 212 S C -0.939 173.150 174.600 -0.851 0.000 1.104 212 S CA -0.237 57.586 58.200 -0.628 0.000 0.920 212 S CB 0.764 63.805 63.200 -0.266 0.000 1.111 212 S HN 0.309 nan 8.310 nan 0.000 0.493 213 F N 0.934 120.902 119.950 0.031 0.000 2.588 213 F HA 0.625 5.153 4.527 0.001 0.000 0.310 213 F C -0.242 175.577 175.800 0.032 0.000 1.082 213 F CA -0.884 57.123 58.000 0.011 0.000 0.929 213 F CB 1.474 40.432 39.000 -0.070 0.000 1.254 213 F HN 0.264 nan 8.300 nan 0.000 0.455 214 M N 3.774 123.488 119.600 0.190 0.000 2.465 214 M HA 0.666 5.146 4.480 0.001 0.000 0.316 214 M C -1.307 175.025 176.300 0.053 0.000 1.121 214 M CA -0.588 54.760 55.300 0.079 0.000 0.934 214 M CB 2.882 35.474 32.600 -0.014 0.000 1.692 214 M HN 0.411 nan 8.290 nan 0.000 0.444 215 I N 2.135 122.724 120.570 0.032 0.000 2.436 215 I HA 0.243 4.414 4.170 0.001 0.000 0.289 215 I C -0.602 175.521 176.117 0.010 0.000 1.010 215 I CA -0.471 60.841 61.300 0.019 0.000 1.098 215 I CB 1.822 39.830 38.000 0.014 0.000 1.266 215 I HN 0.764 nan 8.210 nan 0.000 0.434 216 D N 5.474 125.879 120.400 0.009 0.000 2.686 216 D HA -0.206 4.435 4.640 0.001 0.000 0.235 216 D C 1.121 177.429 176.300 0.014 0.000 1.160 216 D CA 1.644 55.651 54.000 0.011 0.000 0.645 216 D CB -1.012 39.794 40.800 0.012 0.000 1.039 216 D HN 1.149 nan 8.370 nan 0.000 0.423 217 G N -1.106 107.697 108.800 0.005 0.000 2.179 217 G HA2 -0.337 3.624 3.960 0.001 0.000 0.260 217 G HA3 -0.337 3.624 3.960 0.001 0.000 0.260 217 G C 0.368 175.275 174.900 0.012 0.000 0.977 217 G CA 0.238 45.345 45.100 0.010 0.000 0.641 217 G HN 0.547 nan 8.290 nan 0.000 0.533 218 I N 1.220 121.795 120.570 0.009 0.000 2.321 218 I HA 0.454 4.625 4.170 0.001 0.000 0.291 218 I C 0.468 176.591 176.117 0.009 0.000 0.998 218 I CA -1.024 60.286 61.300 0.018 0.000 1.227 218 I CB 1.470 39.480 38.000 0.018 0.000 1.368 218 I HN 0.099 nan 8.210 nan 0.000 0.466 219 L N 8.047 129.276 121.223 0.010 0.000 2.410 219 L HA 0.229 4.569 4.340 0.001 0.000 0.273 219 L C -0.355 176.521 176.870 0.010 0.000 1.144 219 L CA 0.305 55.149 54.840 0.007 0.000 0.863 219 L CB 0.303 42.363 42.059 0.001 0.000 1.140 219 L HN 0.437 nan 8.230 nan 0.000 0.463 220 L N 6.848 128.080 121.223 0.015 0.000 2.295 220 L HA 0.381 4.722 4.340 0.001 0.000 0.288 220 L C 0.801 177.637 176.870 -0.056 0.000 1.079 220 L CA -0.506 54.329 54.840 -0.007 0.000 0.830 220 L CB 0.385 42.455 42.059 0.019 0.000 1.200 220 L HN 0.830 nan 8.230 nan 0.000 0.438 221 A N 2.735 125.535 122.820 -0.034 0.000 2.531 221 A HA 0.375 4.695 4.320 0.001 0.000 0.236 221 A C 1.408 178.955 177.584 -0.061 0.000 1.062 221 A CA 0.566 52.586 52.037 -0.028 0.000 0.760 221 A CB -0.028 18.970 19.000 -0.003 0.000 0.995 221 A HN 1.120 nan 8.150 nan 0.000 0.501 222 G N 1.728 110.510 108.800 -0.030 0.000 2.212 222 G HA2 -0.204 3.757 3.960 0.001 0.000 0.267 222 G HA3 -0.204 3.757 3.960 0.001 0.000 0.267 222 G C 0.319 175.146 174.900 -0.121 0.000 1.002 222 G CA 0.871 45.966 45.100 -0.008 0.000 0.729 222 G HN 1.391 nan 8.290 nan 0.000 0.517 223 T N 0.571 114.873 114.554 -0.418 0.000 2.977 223 T HA 0.562 4.912 4.350 0.001 0.000 0.346 223 T C 0.010 174.403 174.700 -0.511 0.000 1.140 223 T CA -0.578 61.348 62.100 -0.289 0.000 1.040 223 T CB 0.597 69.399 68.868 -0.110 0.000 1.046 223 T HN 0.371 nan 8.240 nan 0.000 0.494 224 H N 2.033 121.184 119.070 0.136 0.000 2.750 224 H HA 0.264 4.821 4.556 0.001 0.000 0.252 224 H C -0.328 175.098 175.328 0.164 0.000 1.176 224 H CA -0.496 55.607 56.048 0.092 0.000 0.987 224 H CB 0.857 30.574 29.762 -0.075 0.000 1.810 224 H HN 0.680 nan 8.280 nan 0.000 0.630 225 D N -1.896 118.695 120.400 0.317 0.000 2.692 225 D HA -0.087 4.553 4.640 0.001 0.000 0.290 225 D C 0.571 177.143 176.300 0.453 0.000 1.281 225 D CA -0.852 53.389 54.000 0.402 0.000 0.804 225 D CB 0.153 41.153 40.800 0.334 0.000 1.331 225 D HN 0.078 nan 8.370 nan 0.000 0.432 226 W N 0.633 122.156 121.300 0.373 0.000 2.388 226 W HA -0.025 4.635 4.660 0.001 0.000 0.294 226 W C 1.526 178.092 176.519 0.079 0.000 1.212 226 W CA 1.553 59.039 57.345 0.235 0.000 1.271 226 W CB 0.056 29.571 29.460 0.092 0.000 1.126 226 W HN 0.572 nan 8.180 nan 0.000 0.535 227 A N 0.714 123.553 122.820 0.031 0.000 1.933 227 A HA -0.257 4.064 4.320 0.001 0.000 0.218 227 A C 2.022 179.508 177.584 -0.163 0.000 1.175 227 A CA 2.530 54.491 52.037 -0.127 0.000 0.628 227 A CB -1.178 17.827 19.000 0.008 0.000 0.814 227 A HN 0.386 nan 8.150 nan 0.000 0.444 228 S N -0.841 114.813 115.700 -0.076 0.000 2.425 228 S HA -0.012 4.459 4.470 0.001 0.000 0.225 228 S C 1.805 176.308 174.600 -0.163 0.000 1.024 228 S CA 1.080 59.224 58.200 -0.093 0.000 0.951 228 S CB -0.439 62.741 63.200 -0.033 0.000 0.796 228 S HN 0.370 nan 8.310 nan 0.000 0.498 229 L N 2.171 123.276 121.223 -0.198 0.000 2.044 229 L HA 0.231 4.572 4.340 0.001 0.000 0.205 229 L C 2.698 179.340 176.870 -0.379 0.000 1.075 229 L CA 1.685 56.357 54.840 -0.279 0.000 0.747 229 L CB -0.854 41.006 42.059 -0.333 0.000 0.903 229 L HN 0.296 nan 8.230 nan 0.000 0.435 230 R N -0.276 119.780 120.500 -0.739 0.000 2.096 230 R HA -0.162 4.179 4.340 0.001 0.000 0.240 230 R C -0.535 175.504 176.300 -0.436 0.000 1.139 230 R CA 2.154 57.697 56.100 -0.929 0.000 0.952 230 R CB -1.399 27.945 30.300 -1.592 0.000 0.854 230 R HN 0.339 nan 8.270 nan 0.000 0.436 231 P HA -0.120 nan 4.420 nan 0.000 0.218 231 P C 0.655 177.868 177.300 -0.146 0.000 1.149 231 P CA 1.344 64.324 63.100 -0.200 0.000 0.817 231 P CB -0.031 31.572 31.700 -0.163 0.000 0.785 232 Q N -0.911 118.800 119.800 -0.148 0.000 2.167 232 Q HA -0.065 4.276 4.340 0.001 0.000 0.202 232 Q C 2.155 178.106 176.000 -0.081 0.000 0.970 232 Q CA 1.014 56.756 55.803 -0.100 0.000 0.855 232 Q CB -0.497 28.186 28.738 -0.093 0.000 0.911 232 Q HN 0.308 nan 8.270 nan 0.000 0.438 233 I N 0.648 121.160 120.570 -0.096 0.000 2.202 233 I HA -0.274 3.897 4.170 0.001 0.000 0.242 233 I C 2.158 178.252 176.117 -0.038 0.000 1.091 233 I CA 1.099 62.372 61.300 -0.045 0.000 1.368 233 I CB -0.221 37.778 38.000 -0.000 0.000 1.058 233 I HN 0.198 nan 8.210 nan 0.000 0.410 234 L N 0.553 121.737 121.223 -0.065 0.000 2.083 234 L HA -0.194 4.146 4.340 0.001 0.000 0.209 234 L C 2.872 179.717 176.870 -0.040 0.000 1.083 234 L CA 1.222 56.033 54.840 -0.048 0.000 0.752 234 L CB -0.816 41.203 42.059 -0.068 0.000 0.899 234 L HN 0.247 nan 8.230 nan 0.000 0.433 235 A N 0.372 123.162 122.820 -0.050 0.000 1.908 235 A HA -0.217 4.104 4.320 0.001 0.000 0.218 235 A C 2.410 179.978 177.584 -0.026 0.000 1.181 235 A CA 1.636 53.650 52.037 -0.038 0.000 0.627 235 A CB -0.437 18.538 19.000 -0.042 0.000 0.818 235 A HN 0.350 nan 8.150 nan 0.000 0.445 236 R N -0.772 119.714 120.500 -0.024 0.000 2.090 236 R HA 0.114 4.455 4.340 0.001 0.000 0.228 236 R C 2.016 178.311 176.300 -0.009 0.000 1.110 236 R CA 1.068 57.160 56.100 -0.014 0.000 0.973 236 R CB -0.399 29.894 30.300 -0.011 0.000 0.869 236 R HN 0.483 nan 8.270 nan 0.000 0.440 237 L N 0.845 122.063 121.223 -0.008 0.000 2.141 237 L HA -0.132 4.209 4.340 0.001 0.000 0.209 237 L C 0.909 177.776 176.870 -0.006 0.000 1.094 237 L CA 0.955 55.793 54.840 -0.003 0.000 0.763 237 L CB -0.195 41.865 42.059 0.001 0.000 0.908 237 L HN 0.194 nan 8.230 nan 0.000 0.437 238 N N -0.312 118.382 118.700 -0.010 0.000 2.279 238 N HA 0.084 4.825 4.740 0.001 0.000 0.226 238 N C 0.242 175.745 175.510 -0.011 0.000 1.126 238 N CA 0.043 53.087 53.050 -0.010 0.000 0.846 238 N CB 0.290 38.769 38.487 -0.014 0.000 1.050 238 N HN 0.348 nan 8.380 nan 0.000 0.502 239 E N 0.000 120.194 120.200 -0.010 0.000 2.725 239 E HA 0.000 4.351 4.350 0.001 0.000 0.291 239 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 239 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 239 E HN 0.000 nan 8.360 nan 0.000 0.440